MiMeDB: Showing metabocard for FADH2 (MMDBc0029586)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:33:20 UTC

Update Date

2022-08-31 13:52:39 UTC

MiMeDB ID

MMDBc0029586

Metabolite Identification

Common Name

FADH2

Description

FADH2 is a reduced form of Flavin adenine dinucleotide (FAD). FAD is a redox cofactor involved in several important reactions in metabolism. It can exist in two different redox states, which it converts between by accepting or donating electrons. The molecule consists of a riboflavin moiety (vitamin B2) bound to the phosphate group of an ADP molecule. The flavin group is bound to ribitol, a sugar alcohol, by a carbon-nitrogen bond, not a glycosidic bond. Thus, riboflavin is not technically a nucleotide; the name flavin adenine dinucleotide is a misnomer. FAD can be reduced to FADH2, whereby it accepts two hydrogen atoms.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222023432D          

 60 65  0  0  1  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871   10.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465   11.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5522   11.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1839    8.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7359    8.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3059   11.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    9.6545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3921   12.5562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733   11.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334   10.0948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7985   11.7357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590   10.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554    7.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564    8.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    9.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    7.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    8.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    9.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043   10.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  1  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 18  1  0  0  0  0
 26 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29  8  2  0  0  0  0
 29 22  1  0  0  0  0
 30  8  1  0  0  0  0
 30 23  2  0  0  0  0
 31  9  2  0  0  0  0
 31 17  1  0  0  0  0
 32 12  1  0  0  0  0
 32 18  1  0  0  0  0
 33 24  1  0  0  0  0
 33 27  2  0  0  0  0
 34 25  2  0  0  0  0
 34 27  1  0  0  0  0
 35  5  1  0  0  0  0
 35 13  1  0  0  0  0
 35 24  1  0  0  0  0
 36  9  1  0  0  0  0
 36 23  1  0  0  0  0
 26 36  1  1  0  0  0
 14 37  1  6  0  0  0
 15 38  1  6  0  0  0
 19 39  1  1  0  0  0
 20 40  1  6  0  0  0
 21 41  1  6  0  0  0
 42 25  1  0  0  0  0
 43 27  1  0  0  0  0
 48  6  1  0  0  0  0
 49  7  1  0  0  0  0
 50 16  1  0  0  0  0
 50 26  1  0  0  0  0
 52 44  1  0  0  0  0
 52 45  2  0  0  0  0
 52 48  1  0  0  0  0
 52 51  1  0  0  0  0
 53 46  1  0  0  0  0
 53 47  2  0  0  0  0
 53 49  1  0  0  0  0
 53 51  1  0  0  0  0
 14 54  1  6  0  0  0
 15 55  1  6  0  0  0
 16 56  1  6  0  0  0
 19 57  1  1  0  0  0
 20 58  1  1  0  0  0
 21 59  1  1  0  0  0
 26 60  1  6  0  0  0
M  END

HMDB0001197
     RDKit          3D
FADH
 88 93  0  0  0  0  0  0  0  0999 V2000
   -9.5679    3.2336   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6663    2.1354   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7884    0.8459   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9018   -0.1294   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542    0.1896    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310    1.4754    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6439    2.4636    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4917    3.8192    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -0.8086    0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -0.3151    1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -0.0111    0.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3492   -1.1308   -0.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    1.1995    0.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6665    1.4691   -1.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    1.6228    1.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0852    3.0709    1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    1.1638    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.1930    1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -0.7027    1.0860 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5194   -0.8963    2.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.4418    0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -2.1712    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -2.1924   -0.5856 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4638   -0.9446   -1.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -3.5082   -1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -1.9389    0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -2.9080    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -2.1137   -0.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2449   -1.0055    0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420   -0.3840   -0.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8120    0.6681    0.2405 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.1466    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3774    2.1370    1.7890 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151    2.3177    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    3.2096    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595    4.0925    1.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9142    3.1454   -0.5727 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5945    2.2521   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829    1.3958   -1.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603    1.4046   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -1.4817   -0.8912 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0707   -1.5406   -2.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2447   -2.7468   -0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3223   -3.7633   -1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9940   -2.1271    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927   -3.0588    0.6524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744   -4.3424    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106   -5.1590    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1686   -4.6622   -0.6564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106   -3.7963   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0471   -4.0504   -1.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0318   -2.4779   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9664   -1.4928   -1.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9490    3.0257   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4066    3.4872   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9579    4.1905   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5819    0.5619   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9499    1.7283    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5201    4.2464    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094    3.7341    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3374    4.4700    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917    0.5740    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -1.0786    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    0.2587   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -0.9717   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383    2.0553    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    2.4028   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956    1.3898    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    3.2249    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    1.5547    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    1.6469    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    1.2848    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -3.2144   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -3.2549    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657   -3.7225   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -1.7566   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5576    0.1004   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.7280    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9389    4.6415    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6689    4.1945    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1625    2.2629   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0367   -1.5248   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721   -1.2759   -2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -3.0271    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271   -4.4964   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -2.8771    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133   -5.6541   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7498   -1.7562   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 30 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
  9 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
  7  2  1  0
 43 28  1  0
 52 45  2  0
 53  4  1  0
 40 31  1  0
 40 34  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  6 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  6
 12 65  1  0
 13 66  1  1
 14 67  1  0
 15 68  1  1
 16 69  1  0
 17 70  1  0
 17 71  1  0
 21 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 30 77  1  6
 32 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 41 82  1  1
 42 83  1  0
 43 84  1  1
 44 85  1  0
 46 86  1  0
 49 87  1  0
 53 88  1  0
M  END


  Mrv1652306222023432D          

 60 65  0  0  1  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871   10.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465   11.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5522   11.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1839    8.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7359    8.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3059   11.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    9.6545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3921   12.5562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733   11.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1334   10.0948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7985   11.7357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590   10.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554    7.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564    8.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    9.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    7.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    8.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    9.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8043   10.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  1  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 18  1  0  0  0  0
 26 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29  8  2  0  0  0  0
 29 22  1  0  0  0  0
 30  8  1  0  0  0  0
 30 23  2  0  0  0  0
 31  9  2  0  0  0  0
 31 17  1  0  0  0  0
 32 12  1  0  0  0  0
 32 18  1  0  0  0  0
 33 24  1  0  0  0  0
 33 27  2  0  0  0  0
 34 25  2  0  0  0  0
 34 27  1  0  0  0  0
 35  5  1  0  0  0  0
 35 13  1  0  0  0  0
 35 24  1  0  0  0  0
 36  9  1  0  0  0  0
 36 23  1  0  0  0  0
 26 36  1  1  0  0  0
 14 37  1  6  0  0  0
 15 38  1  6  0  0  0
 19 39  1  1  0  0  0
 20 40  1  6  0  0  0
 21 41  1  6  0  0  0
 42 25  1  0  0  0  0
 43 27  1  0  0  0  0
 48  6  1  0  0  0  0
 49  7  1  0  0  0  0
 50 16  1  0  0  0  0
 50 26  1  0  0  0  0
 52 44  1  0  0  0  0
 52 45  2  0  0  0  0
 52 48  1  0  0  0  0
 52 51  1  0  0  0  0
 53 46  1  0  0  0  0
 53 47  2  0  0  0  0
 53 49  1  0  0  0  0
 53 51  1  0  0  0  0
 14 54  1  6  0  0  0
 15 55  1  6  0  0  0
 16 56  1  6  0  0  0
 19 57  1  1  0  0  0
 20 58  1  1  0  0  0
 21 59  1  1  0  0  0
 26 60  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029586

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)[C@@]([H])(O)[C@@]([H])(O)CN1C2=C(NC3=C1N=C(O)N=C3O)C=C(C)C(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

> <INCHI_KEY>
YPZRHBJKEMOYQH-UYBVJOGSSA-N

> <FORMULA>
C27H35N9O15P2

> <MOLECULAR_WEIGHT>
787.5656

> <EXACT_MASS>
787.172784519

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
69.68624254083198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-4.754266277947068

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1874000191902

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8536781846381398

> <JCHEM_PKA_STRONGEST_BASIC>
4.009017835067944

> <JCHEM_POLAR_SURFACE_AREA>
355.7599999999999

> <JCHEM_REFRACTIVITY>
188.7976

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fadh(.)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001197
     RDKit          3D
FADH
 88 93  0  0  0  0  0  0  0  0999 V2000
   -9.5679    3.2336   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6663    2.1354   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7884    0.8459   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9018   -0.1294   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542    0.1896    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310    1.4754    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6439    2.4636    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4917    3.8192    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -0.8086    0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -0.3151    1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -0.0111    0.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3492   -1.1308   -0.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    1.1995    0.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6665    1.4691   -1.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    1.6228    1.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0852    3.0709    1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    1.1638    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.1930    1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -0.7027    1.0860 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5194   -0.8963    2.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.4418    0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -2.1712    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -2.1924   -0.5856 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4638   -0.9446   -1.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -3.5082   -1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -1.9389    0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -2.9080    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -2.1137   -0.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2449   -1.0055    0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420   -0.3840   -0.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8120    0.6681    0.2405 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.1466    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3774    2.1370    1.7890 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151    2.3177    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    3.2096    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595    4.0925    1.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9142    3.1454   -0.5727 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5945    2.2521   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829    1.3958   -1.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603    1.4046   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -1.4817   -0.8912 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0707   -1.5406   -2.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2447   -2.7468   -0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3223   -3.7633   -1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9940   -2.1271    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927   -3.0588    0.6524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744   -4.3424    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106   -5.1590    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1686   -4.6622   -0.6564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106   -3.7963   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0471   -4.0504   -1.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0318   -2.4779   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9664   -1.4928   -1.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9490    3.0257   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4066    3.4872   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9579    4.1905   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5819    0.5619   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9499    1.7283    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5201    4.2464    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094    3.7341    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3374    4.4700    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917    0.5740    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -1.0786    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    0.2587   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -0.9717   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383    2.0553    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    2.4028   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956    1.3898    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    3.2249    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    1.5547    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    1.6469    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    1.2848    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -3.2144   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -3.2549    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657   -3.7225   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -1.7566   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5576    0.1004   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.7280    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9389    4.6415    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6689    4.1945    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1625    2.2629   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0367   -1.5248   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721   -1.2759   -2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -3.0271    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271   -4.4964   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -2.8771    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133   -5.6541   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7498   -1.7562   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 30 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
  9 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
  7  2  1  0
 43 28  1  0
 52 45  2  0
 53  4  1  0
 40 31  1  0
 40 34  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  6 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  6
 12 65  1  0
 13 66  1  1
 14 67  1  0
 15 68  1  1
 16 69  1  0
 17 70  1  0
 17 71  1  0
 21 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 30 77  1  6
 32 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 41 82  1  1
 42 83  1  0
 43 84  1  1
 44 85  1  0
 46 86  1  0
 49 87  1  0
 53 88  1  0
M  END

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.456  19.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.527  20.762   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.964  21.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.410  15.544   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.440  16.688   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.371  21.907   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.803  19.749   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.670  18.022   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      17.532  23.438   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      18.617  21.001   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      17.049  18.844   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      14.557  21.907   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      14.297  19.429   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.730  14.037   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      15.972  16.527   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.542  10.780   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.462  10.780   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.106  11.756   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.566  14.424   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      12.164  17.702   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   52  P   UNK     0       8.002  10.780   0.000  0.00  0.00           P+0
HETATM   53  P   UNK     0       9.336  13.090   0.000  0.00  0.00           P+0
HETATM   54  H   UNK     0       4.001   5.390   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.335   7.700   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      12.084  14.632   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.668   5.390   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      14.897  15.145   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      15.279  17.980   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      12.701  19.219   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   10   12                                                       
CONECT    4   11   13                                                       
CONECT    5   14   35                                                       
CONECT    6   15   48                                                       
CONECT    7   16   49                                                       
CONECT    8   29   30                                                       
CONECT    9   31   36                                                       
CONECT   10    1    3   11                                                  
CONECT   11    2    4   10                                                  
CONECT   12    3   13   32                                                  
CONECT   13    4   12   35                                                  
CONECT   14    5   19   37   54                                             
CONECT   15    6   19   38   55                                             
CONECT   16    7   20   50   56                                             
CONECT   17   22   23   31                                                  
CONECT   18   24   25   32                                                  
CONECT   19   14   15   39   57                                             
CONECT   20   16   21   40   58                                             
CONECT   21   20   26   41   59                                             
CONECT   22   17   28   29                                                  
CONECT   23   17   30   36                                                  
CONECT   24   18   33   35                                                  
CONECT   25   18   34   42                                                  
CONECT   26   21   36   50   60                                             
CONECT   27   33   34   43                                                  
CONECT   28   22                                                            
CONECT   29    8   22                                                       
CONECT   30    8   23                                                       
CONECT   31    9   17                                                       
CONECT   32   12   18                                                       
CONECT   33   24   27                                                       
CONECT   34   25   27                                                       
CONECT   35    5   13   24                                                  
CONECT   36    9   23   26                                                  
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   25                                                            
CONECT   43   27                                                            
CONECT   44   52                                                            
CONECT   45   52                                                            
CONECT   46   53                                                            
CONECT   47   53                                                            
CONECT   48    6   52                                                       
CONECT   49    7   53                                                       
CONECT   50   16   26                                                       
CONECT   51   52   53                                                       
CONECT   52   44   45   48   51                                             
CONECT   53   46   47   49   51                                             
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   26                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

COMPND    HMDB0001197
HETATM    1  C1  UNL     1      -9.568   3.234  -1.000  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.666   2.135  -0.533  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.788   0.846  -0.988  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.902  -0.129  -0.599  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.854   0.190   0.277  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.731   1.475   0.737  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.644   2.464   0.334  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.492   3.819   0.899  1.00  0.00           C  
HETATM    9  N1  UNL     1      -5.893  -0.809   0.712  1.00  0.00           N  
HETATM   10  C9  UNL     1      -4.664  -0.315   1.341  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.836  -0.011   0.053  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.349  -1.131  -0.527  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.061   1.199   0.023  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.666   1.469  -1.295  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.158   1.623   1.090  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.085   3.071   1.023  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.738   1.164   1.017  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.639  -0.193   1.119  1.00  0.00           O  
HETATM   19  P1  UNL     1       0.971  -0.703   1.086  1.00  0.00           P  
HETATM   20  O5  UNL     1       1.519  -0.896   2.466  1.00  0.00           O  
HETATM   21  O6  UNL     1       1.889   0.442   0.220  1.00  0.00           O  
HETATM   22  O7  UNL     1       1.026  -2.171   0.205  1.00  0.00           O  
HETATM   23  P2  UNL     1       2.492  -2.192  -0.586  1.00  0.00           P  
HETATM   24  O8  UNL     1       2.464  -0.945  -1.528  1.00  0.00           O  
HETATM   25  O9  UNL     1       2.675  -3.508  -1.564  1.00  0.00           O  
HETATM   26  O10 UNL     1       3.762  -1.939   0.519  1.00  0.00           O  
HETATM   27  C14 UNL     1       4.802  -2.908   0.263  1.00  0.00           C  
HETATM   28  C15 UNL     1       5.907  -2.114  -0.306  1.00  0.00           C  
HETATM   29  O11 UNL     1       6.245  -1.006   0.490  1.00  0.00           O  
HETATM   30  C16 UNL     1       7.142  -0.384  -0.443  1.00  0.00           C  
HETATM   31  N2  UNL     1       7.812   0.668   0.241  1.00  0.00           N  
HETATM   32  C17 UNL     1       7.521   1.147   1.492  1.00  0.00           C  
HETATM   33  N3  UNL     1       8.377   2.137   1.789  1.00  0.00           N  
HETATM   34  C18 UNL     1       9.215   2.318   0.766  1.00  0.00           C  
HETATM   35  C19 UNL     1      10.262   3.210   0.575  1.00  0.00           C  
HETATM   36  N4  UNL     1      10.660   4.093   1.591  1.00  0.00           N  
HETATM   37  N5  UNL     1      10.914   3.145  -0.573  1.00  0.00           N  
HETATM   38  C20 UNL     1      10.594   2.252  -1.546  1.00  0.00           C  
HETATM   39  N6  UNL     1       9.583   1.396  -1.359  1.00  0.00           N  
HETATM   40  C21 UNL     1       8.860   1.405  -0.191  1.00  0.00           C  
HETATM   41  C22 UNL     1       8.026  -1.482  -0.891  1.00  0.00           C  
HETATM   42  O12 UNL     1       8.071  -1.541  -2.299  1.00  0.00           O  
HETATM   43  C23 UNL     1       7.245  -2.747  -0.410  1.00  0.00           C  
HETATM   44  O13 UNL     1       7.322  -3.763  -1.350  1.00  0.00           O  
HETATM   45  C24 UNL     1      -5.994  -2.127   0.277  1.00  0.00           C  
HETATM   46  N7  UNL     1      -5.093  -3.059   0.652  1.00  0.00           N  
HETATM   47  C25 UNL     1      -5.174  -4.342   0.188  1.00  0.00           C  
HETATM   48  O14 UNL     1      -4.311  -5.159   0.576  1.00  0.00           O  
HETATM   49  N8  UNL     1      -6.169  -4.662  -0.656  1.00  0.00           N  
HETATM   50  C26 UNL     1      -7.111  -3.796  -1.076  1.00  0.00           C  
HETATM   51  O15 UNL     1      -8.047  -4.050  -1.856  1.00  0.00           O  
HETATM   52  C27 UNL     1      -7.032  -2.478  -0.599  1.00  0.00           C  
HETATM   53  N9  UNL     1      -7.966  -1.493  -1.029  1.00  0.00           N  
HETATM   54  H1  UNL     1      -9.949   3.026  -2.040  1.00  0.00           H  
HETATM   55  H2  UNL     1     -10.407   3.487  -0.362  1.00  0.00           H  
HETATM   56  H3  UNL     1      -8.958   4.191  -1.136  1.00  0.00           H  
HETATM   57  H4  UNL     1      -9.582   0.562  -1.653  1.00  0.00           H  
HETATM   58  H5  UNL     1      -5.950   1.728   1.400  1.00  0.00           H  
HETATM   59  H6  UNL     1      -6.520   4.246   0.620  1.00  0.00           H  
HETATM   60  H7  UNL     1      -7.409   3.734   2.034  1.00  0.00           H  
HETATM   61  H8  UNL     1      -8.337   4.470   0.690  1.00  0.00           H  
HETATM   62  H9  UNL     1      -4.692   0.574   1.896  1.00  0.00           H  
HETATM   63  H10 UNL     1      -4.148  -1.079   1.959  1.00  0.00           H  
HETATM   64  H11 UNL     1      -4.723   0.259  -0.743  1.00  0.00           H  
HETATM   65  H12 UNL     1      -2.529  -0.972  -1.041  1.00  0.00           H  
HETATM   66  H13 UNL     1      -3.938   2.055   0.120  1.00  0.00           H  
HETATM   67  H14 UNL     1      -2.427   2.403  -1.365  1.00  0.00           H  
HETATM   68  H15 UNL     1      -2.596   1.390   2.084  1.00  0.00           H  
HETATM   69  H16 UNL     1      -1.534   3.225   0.192  1.00  0.00           H  
HETATM   70  H17 UNL     1      -0.300   1.555   0.060  1.00  0.00           H  
HETATM   71  H18 UNL     1      -0.206   1.647   1.889  1.00  0.00           H  
HETATM   72  H19 UNL     1       1.925   1.285   0.748  1.00  0.00           H  
HETATM   73  H20 UNL     1       2.901  -3.214  -2.501  1.00  0.00           H  
HETATM   74  H21 UNL     1       5.113  -3.255   1.301  1.00  0.00           H  
HETATM   75  H22 UNL     1       4.466  -3.723  -0.349  1.00  0.00           H  
HETATM   76  H23 UNL     1       5.660  -1.757  -1.359  1.00  0.00           H  
HETATM   77  H24 UNL     1       6.558   0.100  -1.271  1.00  0.00           H  
HETATM   78  H25 UNL     1       6.707   0.728   2.100  1.00  0.00           H  
HETATM   79  H26 UNL     1       9.939   4.641   2.082  1.00  0.00           H  
HETATM   80  H27 UNL     1      11.669   4.195   1.832  1.00  0.00           H  
HETATM   81  H28 UNL     1      11.163   2.263  -2.482  1.00  0.00           H  
HETATM   82  H29 UNL     1       9.037  -1.525  -0.492  1.00  0.00           H  
HETATM   83  H30 UNL     1       7.172  -1.276  -2.668  1.00  0.00           H  
HETATM   84  H31 UNL     1       7.610  -3.027   0.598  1.00  0.00           H  
HETATM   85  H32 UNL     1       7.827  -4.496  -0.891  1.00  0.00           H  
HETATM   86  H33 UNL     1      -4.303  -2.877   1.320  1.00  0.00           H  
HETATM   87  H34 UNL     1      -6.213  -5.654  -1.026  1.00  0.00           H  
HETATM   88  H35 UNL     1      -8.750  -1.756  -1.687  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    3    7
CONECT    3    4   57
CONECT    4    5    5   53
CONECT    5    6    9
CONECT    6    7    7   58
CONECT    7    8
CONECT    8   59   60   61
CONECT    9   10   45
CONECT   10   11   62   63
CONECT   11   12   13   64
CONECT   12   65
CONECT   13   14   15   66
CONECT   14   67
CONECT   15   16   17   68
CONECT   16   69
CONECT   17   18   70   71
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   72
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   73
CONECT   26   27
CONECT   27   28   74   75
CONECT   28   29   43   76
CONECT   29   30
CONECT   30   31   41   77
CONECT   31   32   40
CONECT   32   33   33   78
CONECT   33   34
CONECT   34   35   35   40
CONECT   35   36   37
CONECT   36   79   80
CONECT   37   38   38
CONECT   38   39   81
CONECT   39   40   40
CONECT   41   42   43   82
CONECT   42   83
CONECT   43   44   84
CONECT   44   85
CONECT   45   46   52   52
CONECT   46   47   86
CONECT   47   48   48   49
CONECT   49   50   87
CONECT   50   51   51   52
CONECT   52   53
CONECT   53   88
END

HMDB0001197
     RDKit          3D
FADH
 88 93  0  0  0  0  0  0  0  0999 V2000
   -9.5679    3.2336   -1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6663    2.1354   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7884    0.8459   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9018   -0.1294   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8542    0.1896    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7310    1.4754    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6439    2.4636    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4917    3.8192    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -0.8086    0.7124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -0.3151    1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -0.0111    0.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3492   -1.1308   -0.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    1.1995    0.0228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6665    1.4691   -1.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    1.6228    1.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0852    3.0709    1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7383    1.1638    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -0.1930    1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -0.7027    1.0860 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5194   -0.8963    2.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.4418    0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -2.1712    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -2.1924   -0.5856 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.4638   -0.9446   -1.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -3.5082   -1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -1.9389    0.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8023   -2.9080    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -2.1137   -0.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2449   -1.0055    0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420   -0.3840   -0.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8120    0.6681    0.2405 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.1466    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3774    2.1370    1.7890 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151    2.3177    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    3.2096    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595    4.0925    1.5915 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9142    3.1454   -0.5727 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5945    2.2521   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829    1.3958   -1.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603    1.4046   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -1.4817   -0.8912 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0707   -1.5406   -2.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2447   -2.7468   -0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3223   -3.7633   -1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9940   -2.1271    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927   -3.0588    0.6524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744   -4.3424    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106   -5.1590    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1686   -4.6622   -0.6564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106   -3.7963   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0471   -4.0504   -1.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0318   -2.4779   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9664   -1.4928   -1.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9490    3.0257   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4066    3.4872   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9579    4.1905   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5819    0.5619   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9499    1.7283    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5201    4.2464    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4094    3.7341    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3374    4.4700    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917    0.5740    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -1.0786    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229    0.2587   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291   -0.9717   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383    2.0553    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    2.4028   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956    1.3898    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    3.2249    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004    1.5547    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    1.6469    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    1.2848    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -3.2144   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -3.2549    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657   -3.7225   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -1.7566   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5576    0.1004   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.7280    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9389    4.6415    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6689    4.1945    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1625    2.2629   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0367   -1.5248   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721   -1.2759   -2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102   -3.0271    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271   -4.4964   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -2.8771    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133   -5.6541   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7498   -1.7562   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 30 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
  9 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
  7  2  1  0
 43 28  1  0
 52 45  2  0
 53  4  1  0
 40 31  1  0
 40 34  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  6 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  6
 12 65  1  0
 13 66  1  1
 14 67  1  0
 15 68  1  1
 16 69  1  0
 17 70  1  0
 17 71  1  0
 21 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 30 77  1  6
 32 78  1  0
 36 79  1  0
 36 80  1  0
 38 81  1  0
 41 82  1  1
 42 83  1  0
 43 84  1  1
 44 85  1  0
 46 86  1  0
 49 87  1  0
 53 88  1  0
M  END

Synonyms

Value	Source
1,5-Dihydro-fad	ChEBI
DIHYDROFLAVINE-adenine dinucleotide	ChEBI
Flavin adenine dinucleotide (reduced)	ChEBI
1,5-Dihydro-p-5-ester with adenosine	HMDB
1,5-Dihydro-riboflavin 5'-(trihydrogen diphosphate) p'->5'-ester with adenosine	HMDB
Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine	HMDB
Adenosine 5'-(trihydrogen pyrophosphate), 5'->5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine	HMDB
Adenosine 5'-{3-[D-ribo-5-(7,8-dimethyl-2,4-dioxo-1,2,3,4,5,10-tetrahydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen diphosphate}	HMDB
Adenosine 5-(trihydrogen pyrophosphate)	HMDB
Adenosine pyrophosphate 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine	HMDB
Adenosine pyrophosphate, 5'-5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine	HMDB
Adenosine pyrophosphate, 5'->5'-ester with 5,10-dihydro-7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)alloxazine	HMDB
Benzo[GR]pteridine riboflavin 5'-(trihydrogen diphosphate) deriv	HMDB
Benzo[g]pteridine riboflavin 5'-(trihydrogen diphosphate) deriv	HMDB
Dihydro-fad	HMDB
FADH2	HMDB
FDA	HMDB
Flavin adenine dinucleotide reduced	HMDB
Reduced flavine adenine dinucleotide	HMDB

Chemical Formula

C₂₇H₃₅N₉O₁₅P₂

Average Molecular Weight

787.5656

Monoisotopic Molecular Weight

787.172784519

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

Traditional Name

fadh(.)

CAS Registry Number

1910-41-4

SMILES

[H][C@@](O)(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)[C@@]([H])(O)[C@@]([H])(O)CN1C2=C(NC3=C1N=C(O)N=C3O)C=C(C)C(C)=C2

InChI Identifier

InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

InChI Key

YPZRHBJKEMOYQH-UYBVJOGSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavin nucleotides. These are nucleotides containing a flavin moiety. Flavin is a compound that contains the tricyclic isoalloxazine ring system, which bears 2 oxo groups at the 2- and 4-positions.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Flavin nucleotides

Sub Class

Not Available

Direct Parent

Flavin nucleotides

Alternative Parents

Substituents

Flavin nucleotide
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Flavin
Pentose phosphate
Pentose-5-phosphate
Alkyldiarylamine
Glycosyl compound
N-glycosyl compound
6-aminopurine
Organic pyrophosphate
Pentose monosaccharide
Pteridine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Pyrimidone
Imidolactam
Benzenoid
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Pyrimidine
Alkyl phosphate
Azole
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Vinylogous amide
Urea
Lactam
Secondary alcohol
Secondary amine
Organoheterocyclic compound
Azacycle
Oxacycle
Polyol
Primary amine
Amine
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

flavin adenine dinucleotide (CHEBI:17877 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.39 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	-4.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	355.76 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	188.8 m³·mol⁻¹	ChemAxon
Polarizability	69.69 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g70-0024960400-5de09e4bdf0187b78529	2017-11-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-000i-0001200900-b0740b3d33d50996ccde	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-000m-0105900000-3abff26d5bb35f8527b8	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-000i-0931700000-73f360589a13230eea7a	2012-07-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0932110400-58a2ec43460cf9df1c4d	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0930000000-15d7e9b22a8286323cc5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0960000000-64746c5025e9c53c89b3	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0159-1675510900-39158f1ef2e33daa689e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-4940100000-64cc07487da7b6c45ba2	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-4900000000-4da9166c58a097f7d7ef	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0104000900-487b1a93da5295026592	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0964110400-9a24ca36f159cc16d182	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052u-0693100000-d2fe9957910ae7607fd3	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000900-5c202a395443de89e132	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-005i-9611010700-e3e8cae89c8f03508db4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05r0-9735640500-89a663c6bc64f3d8f9f1	2021-09-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x0000564abbfd9c68>

Human Pathways

Pathways

Name	SMPDB/PathBank
LPS and Citrate Signaling and Inflammation
Immunometabolism Pathway (Bacterial Activation)
Immunometabolism Pathway (Viral Activation)
Viral Sepsis

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	236	Human Feces; Human ; Pig	Unknown; Metabolic reconstruction;
	Firmicutes	299	Human Feces; Pig ; Human ; Cattle	Metabolic reconstruction;
	Actinobacteria	132	Human Feces; Human ; Cattle	Metabolic reconstruction;
	Verrucomicrobia	1	Human	Metabolic reconstruction
	Bacteroidetes	126	Human Feces; Human	Metabolic reconstruction
	Synergistetes	4	Human Feces	Metabolic reconstruction
	Spirochaetes	1	Human Feces	Metabolic reconstruction
	Thaumarchaeota	1	Human Feces	Metabolic reconstruction
	Fusobacteria	20	Human Feces; Human	Metabolic reconstruction
	Euryarchaeota	5	Human Feces; Cattle ; Human	Metabolic reconstruction
	Planctomycetes	1	Human Feces	Metabolic reconstruction
	Crenarchaeota	1	Human Feces	Metabolic reconstruction
NULL	Proteobacteria	3
	Deinococcus-Thermus	1
Fungi	Ascomycota	4	Human Feces	; Unknown
Fungi	Basidiomycota	1

Exposure Sources

Source Type	Species	Data Source	Reference	Details
Animal	Chondrus crispus	FooDB	31437929	details
Animal	Laminaria	FooDB	31437929	details
Animal	Haliotis	FooDB	31437929	details
Animal	Strombidae	FooDB	31437929	details
Animal	Clupea harengus harengus	FooDB	31437929	details
Animal	Undaria pinnatifida	FooDB	31437929	details
Animal	Peprilus triacanthus	FooDB	31437929	details
Animal	Rhodophyta	FooDB	31437929	details
Animal	Myoxocephalus	FooDB	31437929	details
Animal	Eucheuma	FooDB	31437929	details
Animal	Saccharina japonica	FooDB	31437929	details
Animal	Spirulina	FooDB	31437929	details
Animal	Lota lota	FooDB	31437929	details
Animal	Porphyra umbilicalis	FooDB	31437929	details
Plant	Vigna radiata	FooDB	31437929	details
Plant	Borago officinalis	FooDB	31437929	details
Plant	Raphanus sativus	FooDB	31437929	details
Plant	Prunus dulcis	FooDB	31437929	details
Plant	Hyssopus officinalis	FooDB	31437929	details
Plant	Manihot esculenta	FooDB	31437929	details
Plant	Beta vulgaris ssp. cicla	FooDB	31437929	details
Plant	Scorzonera hispanica	FooDB	31437929	details
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929	details
Plant	Angelica keiskei	FooDB	31437929	details
Plant	Ipomoea aquatica	FooDB	31437929	details
Plant	Musa x paradisiaca	FooDB	31437929	details
Plant	Cuminum cyminum	FooDB	31437929	details
Plant	Rubus spectabilis	FooDB	31437929	details
Plant	Allium sativum	FooDB	31437929	details
Plant	Arachis hypogaea	FooDB	31437929	details
Plant	Rubus idaeus	FooDB	31437929	details
Plant	Cantharellus cibarius	FooDB	31437929	details
Plant	Sinapis alba	FooDB	31437929	details
Plant	Fragaria x ananassa	FooDB	31437929	details
Plant	Pyrus communis	FooDB	31437929	details
Plant	Brassica ruvo	FooDB	31437929	details
Plant	Apium graveolens var. secalinum	FooDB	31437929	details
Plant	Morus nigra	FooDB	31437929	details
Plant	Solanum lycopersicum	FooDB	31437929	details
Plant	Abelmoschus esculentus	FooDB	31437929	details
Plant	Moringa oleifera	FooDB	31437929	details
Plant	Pinus edulis	FooDB	31437929	details
Plant	Passiflora edulis	FooDB	31437929	details
Plant	Opuntia macrorhiza	FooDB	31437929	details
Plant	Vigna angularis	FooDB	31437929	details
Plant	Manilkara zapota	FooDB	31437929	details
Plant	Cucurbita pepo var. clypeata	FooDB	31437929	details
Plant	Helianthus annuus	FooDB	31437929	details
Plant	Mentha spicata	FooDB	31437929	details
Plant	Corylus	FooDB	31437929	details
Plant	Malus	FooDB	31437929	details
Plant	Pisum sativum	FooDB	31437929	details
Plant	Sambucus nigra	FooDB	31437929	details
Plant	Allium cepa	FooDB	31437929	details
Plant	Juglans	FooDB	31437929	details
Plant	Mangifera indica	FooDB	31437929	details
Plant	Petroselinum crispum	FooDB	31437929	details
Plant	Ribes nigrum	FooDB	31437929	details
Plant	Zingiber officinale	FooDB	31437929	details
Plant	Chamaemelum nobile	FooDB	31437929	details
Plant	Illicium verum	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Laurus nobilis	FooDB	31437929	details
Plant	Auricularia auricula-judae	FooDB	31437929	details
Plant	Attalea speciosa	FooDB	31437929	details
Plant	Juglans ailanthifolia	FooDB	31437929	details
Plant	Melissa officinalis	FooDB	31437929	details
Plant	Hippophae rhamnoides	FooDB	31437929	details
Plant	Polygonum alpinum	FooDB	31437929	details
Plant	Brassica juncea	FooDB	31437929	details
Plant	Pediomelum esculentum	FooDB	31437929	details
Plant	Spinacia oleracea	FooDB	31437929	details
Plant	Auricularia polytricha	FooDB	31437929	details
Plant	Camellia oleifera	FooDB	31437929	details
Plant	Vaccinium corymbosum	FooDB	31437929	details
Plant	Chrysanthemum coronarium	FooDB	31437929	details
Plant	Eleocharis dulcis	FooDB	31437929	details
Plant	Thymus vulgaris	FooDB	31437929	details
Plant	Actinidia chinensis	FooDB	31437929	details
Plant	Carica papaya	FooDB	31437929	details
Plant	Pimenta dioica	FooDB	31437929	details
Plant	Medicago sativa	FooDB	31437929	details
Plant	Vigna mungo	FooDB	31437929	details
Plant	Rubus arcticus	FooDB	31437929	details
Plant	Agaricus bisporus	FooDB	31437929	details
Plant	Cajanus cajan	FooDB	31437929	details
Plant	Rumex articus	FooDB	31437929	details
Plant	Origanum majorana	FooDB	31437929	details
Plant	Armoracia rusticana	FooDB	31437929	details
Plant	Hibiscus sabdariffa	FooDB	31437929	details
Plant	Benincasa hispida	FooDB	31437929	details
Plant	Prunus persica	FooDB	31437929	details
Plant	Canarium ovatum	FooDB	31437929	details
Plant	Ribes aureum var. villosum	FooDB	31437929	details
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929	details
Plant	Brassica oleracea var. gemmifera	FooDB	31437929	details
Plant	Foeniculum vulgare	FooDB	31437929	details
Plant	Phoenix dactylifera	FooDB	31437929	details
Plant	Vaccinium macrocarpon	FooDB	31437929	details
Plant	Arctium lappa	FooDB	31437929	details
Plant	Brassica oleracea var. gongylodes	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Juglans cinerea	FooDB	31437929	details
Plant	Prunus cerasus	FooDB	31437929	details
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929	details
Plant	Rosmarinus officinalis	FooDB	31437929	details
Plant	Artocarpus altilis	FooDB	31437929	details
Plant	Citrus x paradisi	FooDB	31437929	details
Plant	Vigna unguiculata	FooDB	31437929	details
Plant	Cynara scolymus	FooDB	31437929	details
Plant	Cyathea	FooDB	31437929	details
Plant	Metroxylon sagu	FooDB	31437929	details
Plant	Vitis rotundifolia	FooDB	31437929	details
Plant	Brosimum alicastrum	FooDB	31437929	details
Plant	Ficus carica	FooDB	31437929	details
Plant	Lentinus edodes	FooDB	31437929	details
Plant	Psidium cattleianum	FooDB	31437929	details
Plant	Beta vulgaris var. rubra	FooDB	31437929	details
Plant	Castanea mollissima	FooDB	31437929	details
Plant	Lepidium sativum	FooDB	31437929	details
Plant	Morus	FooDB	31437929	details
Plant	Helianthus tuberosus	FooDB	31437929	details
Plant	Phytolacca americana	FooDB	31437929	details
Plant	Grifola frondosa	FooDB	31437929	details
Plant	Vitis labrusca	FooDB	31437929	details
Plant	Tetragonia tetragonioides	FooDB	31437929	details
Plant	Artemisia vulgaris	FooDB	31437929	details
Plant	Cucumis metuliferus	FooDB	31437929	details
Plant	Nephelium lappaceum	FooDB	31437929	details
Plant	Myrica	FooDB	31437929	details
Plant	Castanea crenata	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Corylus avellana	FooDB	31437929	details
Plant	Litchi chinensis	FooDB	31437929	details
Plant	Juglans regia	FooDB	31437929	details
Plant	Quercus	FooDB	31437929	details
Plant	Trigonella foenum-graecum	FooDB	31437929	details
Plant	Vaccinium angustifolium	FooDB	31437929	details
Plant	Malpighia emarginata	FooDB	31437929	details
Plant	Physalis	FooDB	31437929	details
Plant	Brassica oleracea var. sabauda	FooDB	31437929	details
Plant	Thelesperma	FooDB	31437929	details
Plant	Brassica napus	FooDB	31437929	details
Plant	Asparagus officinalis	FooDB	31437929	details
Plant	Chamerion angustifolium	FooDB	31437929	details
Plant	Levisticum officinale	FooDB	31437929	details
Plant	Pimpinella anisum	FooDB	31437929	details
Plant	Vaccinium elliottii	FooDB	31437929	details
Plant	Artemisia dracunculus	FooDB	31437929	details
Plant	Matricaria recutita	FooDB	31437929	details
Plant	Citrus aurantiifolia	FooDB	31437929	details
Plant	Ziziphus zizyphus	FooDB	31437929	details
Plant	Lactuca sativa	FooDB	31437929	details
Plant	Dimocarpus longan	FooDB	31437929	details
Plant	Eragrostis tef	FooDB	31437929	details
Plant	Salvia hispanica	FooDB	31437929	details
Plant	Pistacia vera	FooDB	31437929	details
Plant	Cynara cardunculus	FooDB	31437929	details
Plant	Vitellaria paradoxa	FooDB	31437929	details
Plant	Pangium edule	FooDB	31437929	details
Plant	Malus pumila	FooDB	31437929	details
Plant	Allium	FooDB	31437929	details
Plant	Brassica oleracea var. viridis	FooDB	31437929	details
Plant	Punica granatum	FooDB	31437929	details
Plant	Agave	FooDB	31437929	details
Plant	Hedysarum alpinum	FooDB	31437929	details
Plant	Diospyros	FooDB	31437929	details
Plant	Vigna aconitifolia	FooDB	31437929	details
Plant	Amaranthus	FooDB	31437929	details
Plant	Gossypium	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Beta vulgaris	FooDB	31437929	details
Plant	Mammea americana	FooDB	31437929	details
Plant	Brassica alboglabra	FooDB	31437929	details
Plant	Annona squamosa	FooDB	31437929	details
Plant	Apium graveolens var. dulce	FooDB	31437929	details
Plant	Vitis	FooDB	31437929	details
Plant	Xanthosoma sagittifolium	FooDB	31437929	details
Plant	Basella alba	FooDB	31437929	details
Plant	Cucumis sativus	FooDB	31437929	details
Plant	Citrus latifolia	FooDB	31437929	details
Plant	Carya illinoinensis	FooDB	31437929	details
Plant	Capsicum baccatum var. baccatum	FooDB	31437929	details
Plant	Byrsonima crassifolia	FooDB	31437929	details
Plant	Capsicum pubescens	FooDB	31437929	details
Plant	Cinnamomum aromaticum	FooDB	31437929	details
Plant	Ribes rubrum	FooDB	31437929	details
Plant	Crateva religiosa	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Vitis aestivalis	FooDB	31437929	details
Plant	Brassica rapa var. chinensis	FooDB	31437929	details
Plant	Eugenia javanica	FooDB	31437929	details
Plant	Portulaca oleracea	FooDB	31437929	details
Plant	Ipomoea batatas	FooDB	31437929	details
Plant	Mentha arvensis	FooDB	31437929	details
Plant	Pastinaca sativa	FooDB	31437929	details
Plant	Cucurbita maxima	FooDB	31437929	details
Plant	Vaccinium stamineum	FooDB	31437929	details
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929	details
Plant	Chenopodium album	FooDB	31437929	details
Plant	Psophocarpus tetragonolobus	FooDB	31437929	details
Plant	Allium ampeloprasum	FooDB	31437929	details
Plant	Brassica oleracea	FooDB	31437929	details
Plant	Sechium edule	FooDB	31437929	details
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929	details
Plant	Grataegosorbus mitschurinii	FooDB	31437929	details
Plant	Diospyros virginiana	FooDB	31437929	details
Plant	Origanum x majoricum	FooDB	31437929	details
Plant	Rubus x loganobaccus	FooDB	31437929	details
Plant	Tragopogon porrifolius	FooDB	31437929	details
Plant	Taraxacum officinale	FooDB	31437929	details
Plant	Rumex	FooDB	31437929	details
Plant	Allium ascalonicum	FooDB	31437929	details
Plant	Curcuma longa	FooDB	31437929	details
Plant	Rubus chamaemorus	FooDB	31437929	details
Plant	Elettaria cardamomum	FooDB	31437929	details
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929	details
Plant	Ananas comosus	FooDB	31437929	details
Plant	Persea americana	FooDB	31437929	details
Plant	Amelanchier alnifolia	FooDB	31437929	details
Plant	Eugenia uniflora	FooDB	31437929	details
Plant	Annona reticulata	FooDB	31437929	details
Plant	Cichorium intybus	FooDB	31437929	details
Plant	Sesbania bispinosa	FooDB	31437929	details
Plant	Chenopodium quinoa	FooDB	31437929	details
Plant	Brassica oleracea var. botrytis	FooDB	31437929	details
Plant	Ribes x nidigrolaria	FooDB	31437929	details
Plant	Garcinia mangostana	FooDB	31437929	details
Plant	Cucumis melo	FooDB	31437929	details
Plant	Dioscorea pentaphylla	FooDB	31437929	details
Plant	Corchorus olitorius	FooDB	31437929	details
Plant	Juglans nigra	FooDB	31437929	details
Plant	Lathyrus sativus	FooDB	31437929	details
Plant	Allium tuberosum	FooDB	31437929	details
Plant	Cinnamomum verum	FooDB	31437929	details
Plant	Glycine max	FooDB	31437929	details
Plant	Gaylussacia baccata	FooDB	31437929	details
Plant	Petasites japonicus	FooDB	31437929	details
Plant	Prunus tomentosa	FooDB	31437929	details
Plant	Ocimum basilicum	FooDB	31437929	details
Plant	Mentha x piperita	FooDB	31437929	details
Plant	Maranta arundinacea	FooDB	31437929	details
Plant	Matteuccia struthiopteris	FooDB	31437929	details
Plant	Cucurbita moschata	FooDB	31437929	details
Plant	Macadamia	FooDB	31437929	details
Plant	Tilia	FooDB	31437929	details
Plant	Citrus limon	FooDB	31437929	details
Plant	Vaccinium myrtilloides	FooDB	31437929	details
Plant	Capsicum annuum var. annuum	FooDB	31437929	details
Plant	Apium graveolens var. rapaceum	FooDB	31437929	details
Plant	Papaver	FooDB	31437929	details
Plant	Rosa	FooDB	31437929	details
Plant	Nelumbo	FooDB	31437929	details
Plant	Brassica oleracea var. conica	FooDB	31437929	details
Plant	Sesamum orientale	FooDB	31437929	details
Plant	Annona cherimola	FooDB	31437929	details
Plant	Brassica rapa var. pekinensis	FooDB	31437929	details
Plant	Brassica rapa	FooDB	31437929	details
Plant	Lippia graveolens	FooDB	31437929	details
Plant	Prunus	FooDB	31437929	details
Plant	Capparis spinosa	FooDB	31437929	details
Plant	Citrus sinensis	FooDB	31437929	details
Plant	Lens culinaris	FooDB	31437929	details
Plant	Vaccinium deliciosum	FooDB	31437929	details
Plant	Phaseolus lunatus	FooDB	31437929	details
Plant	Artocarpus heterophyllus	FooDB	31437929	details
Plant	Prunus virginiana	FooDB	31437929	details
Plant	Musa acuminata	FooDB	31437929	details
Plant	Citrullus lanatus	FooDB	31437929	details
Plant	Linum usitatissimum	FooDB	31437929	details
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929	details
Plant	Macadamia tetraphylla	FooDB	31437929	details
Plant	Phyllostachys edulis	FooDB	31437929	details
Plant	Lagenaria siceraria	FooDB	31437929	details
Plant	Prunus domestica	FooDB	31437929	details
Plant	Prunus armeniaca	FooDB	31437929	details
Plant	Carum carvi	FooDB	31437929	details
Plant	Allium schoenoprasum	FooDB	31437929	details
Plant	Carissa macrocarpa	FooDB	31437929	details
Plant	Citrus reticulata	FooDB	31437929	details
Plant	Satureja hortensis	FooDB	31437929	details
Plant	Averrhoa carambola	FooDB	31437929	details
Plant	Brassica rapa var. rapa	FooDB	31437929	details
Plant	Sorbus aucuparia	FooDB	31437929	details
Plant	Anethum graveolens	FooDB	31437929	details
Plant	Nelumbo nucifera	FooDB	31437929	details
Plant	Coriandrum sativum	FooDB	31437929	details
Plant	Bertholletia excelsa	FooDB	31437929	details
Plant	Brassica oleracea var. costata	FooDB	31437929	details
Plant	Panax	FooDB	31437929	details
Plant	Ceratonia siliqua	FooDB	31437929	details
Plant	Cymbopogon citratus	FooDB	31437929	details
Plant	Luffa aegyptiaca	FooDB	31437929	details
Plant	Anacardium occidentale	FooDB	31437929	details
Plant	Carthamus tinctorius	FooDB	31437929	details
Plant	Rubus occidentalis	FooDB	31437929	details
Plant	Vigna umbellata	FooDB	31437929	details
Plant	Cicer arietinum	FooDB	31437929	details
Plant	Allium fistulosum	FooDB	31437929	details
Plant	Capsicum	FooDB	31437929	details
Plant	Vaccinium alaskaense	FooDB	31437929	details
Plant	Lupinus	FooDB	31437929	details
Plant	Tilia cordata	FooDB	31437929	details
Plant	Prunus persica var. nucipersica	FooDB	31437929	details
Plant	Camellia sinensis	FooDB	31437929	details
Plant	Durio zibethinus	FooDB	31437929	details
Plant	Eriobotrya japonica	FooDB	31437929	details
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929	details
Plant	Brassica napus var. pabularia	FooDB	31437929	details
Plant	Oenothera biennis	FooDB	31437929	details
Plant	Diospyros kaki	FooDB	31437929	details
Plant	Ribes glandulosum	FooDB	31437929	details
Plant	Virola surinamensis	FooDB	31437929	details
Plant	Verbena officinalis	FooDB	31437929	details
Plant	Phaseolus vulgaris	FooDB	31437929	details
Plant	Theobroma cacao	FooDB	31437929	details
Plant	Daucus carota ssp. sativus	FooDB	31437929	details
Plant	Vaccinium oxycoccos	FooDB	31437929	details
Plant	Rumex acetosa	FooDB	31437929	details
Plant	Syzygium aromaticum	FooDB	31437929	details
Plant	Pyrus pyrifolia	FooDB	31437929	details
Plant	Vaccinium myrtillus	FooDB	31437929	details
Plant	Vaccinium parvifolium	FooDB	31437929	details
Plant	Aloysia triphylla	FooDB	31437929	details
Plant	Brassica oleracea var. capitata	FooDB	31437929	details
Plant	Capsicum chinense	FooDB	31437929	details
Plant	Vicia faba	FooDB	31437929	details
Plant	Vaccinium reticulatum	FooDB	31437929	details
Plant	Solanum quitoense	FooDB	31437929	details
Plant	Ginkgo biloba	FooDB	31437929	details
Plant	Theobroma grandiflorum	FooDB	31437929	details
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929	details
Plant	Flammulina velutipes	FooDB	31437929	details
Plant	Satureja montana	FooDB	31437929	details
Plant		FooDB	31437929	details
Plant	Vitis vinifera	FooDB	31437929	details
Plant	Citrus japonica	FooDB	31437929	details
Plant	Prunus avium	FooDB	31437929	details
Plant	Perideridia oregana	FooDB	31437929	details
Plant	Vaccinium arboreum	FooDB	31437929	details
Plant	Pouteria sapota	FooDB	31437929	details
Plant	Wasabia japonica	FooDB	31437929	details
Plant	Piper nigrum	FooDB	31437929	details
Plant	Origanum onites	FooDB	31437929	details
Plant	Capsicum annuum	FooDB	31437929	details
Plant	Origanum vulgare	FooDB	31437929	details
Plant	Viburnum edule	FooDB	31437929	details
Plant	Dioscorea	FooDB	31437929	details
Plant	Brassica oleracea var. italica	FooDB	31437929	details
Plant	Momordica charantia	FooDB	31437929	details
Plant	Vaccinium uliginosum	FooDB	31437929	details
Plant	Castanea	FooDB	31437929	details
Plant	Rubus ursinus x idaeus	FooDB	31437929	details
Plant	Pleurotus ostreatus	FooDB	31437929	details
Plant	Cirsium	FooDB	31437929	details
Plant	Solanum melongena	FooDB	31437929	details
Plant	Opuntia	FooDB	31437929	details
Plant	Raphanus sativus var. sativus	FooDB	31437929	details
Plant	Colocasia esculenta	FooDB	31437929	details
Plant	Prunus persica var. persica	FooDB	31437929	details
Plant	Anthriscus cerefolium	FooDB	31437929	details
Plant	Nuphar lutea	FooDB	31437929	details
Plant	Myristica fragrans	FooDB	31437929	details
Plant	Pachyrhizus erosus	FooDB	31437929	details
Plant	Lupinus albus	FooDB	31437929	details
Plant	Cichorium endivia	FooDB	31437929	details
Plant	Apium graveolens	FooDB	31437929	details
Plant	Elaeis	FooDB	31437929	details
Plant	Cinnamomum	FooDB	31437929	details
Plant	Ribes uva-crispa	FooDB	31437929	details
Plant	Feijoa sellowiana	FooDB	31437929	details
Plant	Dysphania ambrosioides	FooDB	31437929	details
Plant	Raphanus sativus var. niger	FooDB	31437929	details
Plant	Photinia melanocarpa	FooDB	31437929	details
Plant	Salvia officinalis	FooDB	31437929	details
Plant	Rheum rhabarbarum	FooDB	31437929	details
Plant	Vaccinium	FooDB	31437929	details
Plant	Lablab purpureus	FooDB	31437929	details
Plant	Crocus sativus	FooDB	31437929	details
Plant	Citrus maxima	FooDB	31437929	details
Plant	Syzygium jambos	FooDB	31437929	details
Plant	Salix pulchra	FooDB	31437929	details
Plant	Castanea sativa	FooDB	31437929	details
Plant	Cydonia oblonga	FooDB	31437929	details
Plant	Annona muricata	FooDB	31437929	details
Plant	Fagus	FooDB	31437929	details
Plant	Cucurbita	FooDB	31437929	details
Plant	Opuntia cochenillifera	FooDB	31437929	details
Plant	Vaccinium ovatum	FooDB	31437929	details
Plant	Cocos nucifera	FooDB	31437929	details
Plant	Phaseolus coccineus	FooDB	31437929	details
Plant	Thymus pulegioides	FooDB	31437929	details
Plant	Tamarindus indica	FooDB	31437929	details
Plant	Mespilus germanica	FooDB	31437929	details
Plant	Brassica rapa var. perviridis	FooDB	31437929	details
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929	details
Plant	Mentha aquatica	FooDB	31437929	details
Plant	Salvia elegans	FooDB	31437929	details
Plant	Mentha	FooDB	31437929	details
Plant	Sagittaria latifolia	FooDB	31437929	details
Plant	Solanum tuberosum	FooDB	31437929	details
Plant	Olea europaea	FooDB	31437929	details
Plant	Sambucus	FooDB	31437929	details
Plant	Pinus	FooDB	31437929	details
Plant	Psidium guajava	FooDB	31437929	details
Plant	Syzygium cumini	FooDB	31437929	details
Plant	Tilia tomentosa	FooDB	31437929	details
Plant	Typha angustifolia	FooDB	31437929	details
Plant	Daucus carota	FooDB	31437929	details
Plant	Empetrum nigrum	FooDB	31437929	details
Plant	Valerianella locusta	FooDB	31437929	details
Plant	Myrica rubra	FooDB	31437929	details
Plant	Vaccinium vitis-idaea	FooDB	31437929	details
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929	details
Plant	Sisymbrium	FooDB	31437929	details
Plant	Vanilla	FooDB	31437929	details
Plant	Carya	FooDB	31437929	details
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929	details
Plant	Physalis philadelphica var. immaculata	FooDB	31437929	details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB		details

External Links

HMDB ID

HMDB0001197

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030853

KNApSAcK ID

Not Available

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Flavin adenine dinucleotide

METLIN ID

6073

PubChem Compound

446013

PDB ID

Not Available

ChEBI ID

17877

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ramsey AJ, Jorns MS: Effect of 5-deazaflavin on energy transduction during catalysis by Escherichia coli DNA photolyase. Biochemistry. 1992 Sep 15;31(36):8437-41. doi: 10.1021/bi00151a007. [PubMed:1390627 ]
Ramsey AJ, Alderfer JL, Jorns MS: Energy transduction during catalysis by Escherichia coli DNA photolyase. Biochemistry. 1992 Aug 11;31(31):7134-42. doi: 10.1021/bi00146a015. [PubMed:1643047 ]
Jorns MS: DNA photorepair: chromophore composition and function in two classes of DNA photolyases. Biofactors. 1990 Oct;2(4):207-11. [PubMed:2282137 ]
Zeller HD, Hille R, Jorns MS: Bacterial sarcosine oxidase: identification of novel substrates and a biradical reaction intermediate. Biochemistry. 1989 Jun 13;28(12):5145-54. doi: 10.1021/bi00438a035. [PubMed:2475174 ]

Showing metabocard for FADH2 (MMDBc0029586)

MOL for #<Metabolite:0x0000564abc289670>

3D MOL for #<Metabolite:0x0000564abc289670>

3D SDF for #<Metabolite:0x0000564abc289670>

3D-SDF for #<Metabolite:0x0000564abc289670>

PDB for #<Metabolite:0x0000564abc289670>

3D PDB for #<Metabolite:0x0000564abc289670>

SMILES for #<Metabolite:0x0000564abc289670>

INCHI for #<Metabolite:0x0000564abc289670>

Structure for #<Metabolite:0x0000564abc289670>

3D Structure for #<Metabolite:0x0000564abc289670>