MiMeDB: Showing metabocard for Glutaconoyl-CoA (MMDBc0049879)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:45:25 UTC

Update Date

2022-09-01 02:16:50 UTC

MiMeDB ID

MMDBc0049879

Metabolite Identification

Common Name

Glutaconoyl-CoA

Description

Glutaconyl-CoA (CAS: 6712-05-6), also known as 4-carboxybut-2-enoyl-CoA, belongs to the class of organic compounds known as 2-enoyl CoAs. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain. Thus, glutaconyl-CoA is considered to be a fatty ester lipid molecule. Glutaconyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Glutaconyl-CoA is a substrate for glutaryl-CoA dehydrogenase.

Structure

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


  Mrv1652305062018312D          

 56 58  0  0  1  0            999 V2000
   27.2168   -1.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5494   -0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9619   -2.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.8819   -1.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1369   -2.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.4468   -2.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4711   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2139   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7566   -5.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0422   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3277   -5.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -4.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0422   -4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -3.3135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3561   -3.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0705   -2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4995   -2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3725   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1975   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0705   -2.0759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3560   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2139   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8639   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5139   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -1.6634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -1.6634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.0973   -1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -2.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8268   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4769   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -3.6121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -4.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0014   -1.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6146   -1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3370   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3290   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6146   -2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1575   -0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0435   -1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3291   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0435   -2.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7579   -1.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9284   -5.3760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6428   -6.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6428   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3573   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7863   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5006   -6.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5006   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2152   -5.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 55  1  0  0  0  0
 55 54  2  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0001290
     RDKit          3D
Glutaconyl-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
    0.9137    3.1246    2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.8685    1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    1.4557    3.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    0.8728    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959    0.6292    2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -0.3653    1.5924 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7469   -1.5324    0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.9870    2.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    0.4843    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.4448   -0.8642 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5328   -1.8861   -0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    0.0417   -2.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -0.2039   -1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2352   -1.1914   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457   -0.8532   -1.2110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5558   -1.8634   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7555   -1.2640   -1.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8973   -1.9114   -0.5884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9341   -2.9520    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2087   -3.2326    0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0087   -2.3743   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3773   -2.2412   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2430   -3.0871    0.6753 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9277   -1.2880   -0.8393 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1185   -0.4956   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7835   -0.6068   -1.5432 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1722   -1.5578   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6750    0.1954   -0.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9415    0.9914   -1.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1871    0.2971   -0.3893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6506    1.5219   -0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502    2.1881    0.8303 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0978    1.3280    1.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    3.7501    0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244    2.2153    1.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    2.3771    0.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4466    3.4988    1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    1.4581    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    1.5430    1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788    0.3928   -0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471   -0.3948   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359   -1.4217   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803   -2.0159   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -3.1859   -0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176   -1.0178   -1.3218 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217   -0.0561   -1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    0.3582   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.7245   -0.4909 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6278    1.3083   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8110    1.8016   -2.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6291    0.4345   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4920   -0.1021    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6035   -1.0064    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7044   -1.0179   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385    0.0364   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0042   -1.9707   -0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    3.1097    3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    4.0506    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    3.1221    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.7814    3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.3768    3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    2.0297    4.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -0.1109    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    1.1320    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -0.2923    3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    1.0021   -2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746   -2.1635   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -1.3898    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7808   -0.6505   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8483   -1.3470   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0238   -3.4333    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1575   -3.1893    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9736   -3.6142    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5436    0.2961   -2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3028    0.3834    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051    1.4302   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0545    0.0051    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3334    4.2111    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858    2.9900    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    2.7209   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697    3.9921    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.2714   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.8806    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    0.3056   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -2.2478   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -1.0657   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -1.9112   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2688   -0.1931   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118    0.9343   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190    0.6393    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -0.5736    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5385    0.1844   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6349    0.0939    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2262   -2.0138    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9082   -0.5426    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   -2.8125   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  8 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  6
 17 70  1  6
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  1
 29 76  1  0
 30 77  1  1
 34 78  1  0
 35 79  1  0
 36 80  1  6
 37 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
 53 95  1  0
 56 96  1  0
M  END


  Mrv1652305062018312D          

 56 58  0  0  1  0            999 V2000
   27.2168   -1.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5494   -0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9619   -2.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.8819   -1.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1369   -2.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.4468   -2.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4711   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2139   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7566   -5.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0422   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3277   -5.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -4.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0422   -4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -3.3135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3561   -3.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0705   -2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4995   -2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3725   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7850   -1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1975   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0705   -2.0759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3560   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2139   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8639   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5139   -1.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -2.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389   -1.6634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.6889   -1.6634    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.0973   -1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -2.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8268   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4769   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -3.6121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6519   -4.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0014   -1.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6146   -1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3370   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3290   -1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6146   -2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1575   -0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0435   -1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3291   -2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0435   -2.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7579   -1.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9284   -5.3760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6428   -6.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6428   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3573   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7863   -5.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5006   -6.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5006   -5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2152   -5.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 55  1  0  0  0  0
 55 54  2  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049879

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1

> <INCHI_KEY>
URTLOTISFJPPOU-DEGQQWIJSA-N

> <FORMULA>
C26H40N7O19P3S

> <MOLECULAR_WEIGHT>
879.62

> <EXACT_MASS>
879.131254264

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
78.44496377651325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-5-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-5-oxopent-3-enoic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-5.3812054371379325

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8976435398939118

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207531711973326

> <JCHEM_PKA_STRONGEST_BASIC>
3.801962341922798

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
188.79560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutaconyl-1-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001290
     RDKit          3D
Glutaconyl-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
    0.9137    3.1246    2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.8685    1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    1.4557    3.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    0.8728    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959    0.6292    2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -0.3653    1.5924 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7469   -1.5324    0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.9870    2.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    0.4843    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.4448   -0.8642 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5328   -1.8861   -0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    0.0417   -2.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -0.2039   -1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2352   -1.1914   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457   -0.8532   -1.2110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5558   -1.8634   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7555   -1.2640   -1.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8973   -1.9114   -0.5884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9341   -2.9520    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2087   -3.2326    0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0087   -2.3743   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3773   -2.2412   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2430   -3.0871    0.6753 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9277   -1.2880   -0.8393 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1185   -0.4956   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7835   -0.6068   -1.5432 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1722   -1.5578   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6750    0.1954   -0.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9415    0.9914   -1.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1871    0.2971   -0.3893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6506    1.5219   -0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502    2.1881    0.8303 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0978    1.3280    1.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    3.7501    0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244    2.2153    1.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    2.3771    0.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4466    3.4988    1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    1.4581    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    1.5430    1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788    0.3928   -0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471   -0.3948   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359   -1.4217   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803   -2.0159   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -3.1859   -0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176   -1.0178   -1.3218 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217   -0.0561   -1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    0.3582   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.7245   -0.4909 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6278    1.3083   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8110    1.8016   -2.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6291    0.4345   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4920   -0.1021    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6035   -1.0064    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7044   -1.0179   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385    0.0364   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0042   -1.9707   -0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    3.1097    3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    4.0506    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    3.1221    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.7814    3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.3768    3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    2.0297    4.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -0.1109    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    1.1320    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -0.2923    3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    1.0021   -2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746   -2.1635   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -1.3898    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7808   -0.6505   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8483   -1.3470   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0238   -3.4333    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1575   -3.1893    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9736   -3.6142    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5436    0.2961   -2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3028    0.3834    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051    1.4302   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0545    0.0051    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3334    4.2111    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858    2.9900    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    2.7209   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697    3.9921    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.2714   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.8806    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    0.3056   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -2.2478   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -1.0657   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -1.9112   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2688   -0.1931   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118    0.9343   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190    0.6393    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -0.5736    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5385    0.1844   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6349    0.0939    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2262   -2.0138    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9082   -0.5426    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   -2.8125   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
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  9 10  1  0
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 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
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 18 19  1  0
 19 20  2  0
 20 21  1  0
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 22 23  1  0
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 17 28  1  0
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 32 33  2  0
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  2 36  1  0
 36 37  1  0
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 41 42  1  0
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 46 47  1  0
 47 48  1  0
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  1 59  1  0
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  8 65  1  0
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 15 69  1  6
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 25 74  1  0
 28 75  1  1
 29 76  1  0
 30 77  1  1
 34 78  1  0
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 42 85  1  0
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 51 92  1  0
 52 93  1  0
 53 94  1  0
 53 95  1  0
 56 96  1  0
M  END

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  C   UNK     0      50.805  -2.492   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      49.559  -1.587   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      50.329  -3.957   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      48.313  -2.492   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.789  -3.957   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      51.234  -5.203   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      38.213 -10.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.599 -10.805   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      36.879 -10.805   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      35.545 -10.035   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      34.212 -10.805   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      36.932  -7.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.545  -8.495   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      36.932  -6.185   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      34.265  -6.185   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      35.598  -5.415   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.266  -3.875   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.162  -1.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.932  -3.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.702  -1.771   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.598  -3.875   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      34.265  -3.105   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      39.599  -3.105   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      42.679  -3.105   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      45.759  -3.105   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      41.139  -1.565   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      41.139  -4.645   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      44.219  -1.565   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      44.219  -4.645   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      41.139  -3.105   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      44.219  -3.105   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      46.848  -2.016   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      47.884  -5.203   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      46.343  -6.743   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      49.424  -6.743   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      47.884  -6.743   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      47.884  -8.283   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      52.269  -2.016   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      53.414  -3.047   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      52.896  -0.609   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      54.747  -2.277   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      53.414  -4.587   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      54.427  -0.770   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      56.081  -3.046   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      54.748  -5.356   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      56.081  -4.586   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      57.415  -2.276   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      40.933 -10.035   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      42.267 -12.345   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      42.267 -10.805   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      43.600 -10.035   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      44.934 -10.805   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      46.268 -10.035   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      47.601 -12.345   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      47.601 -10.805   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      48.935 -10.035   0.000  0.00  0.00           O+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   55                                                       
CONECT   54   55                                                            
CONECT   55   53   54   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

COMPND    HMDB0001290
HETATM    1  C1  UNL     1       0.914   3.125   2.160  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.797   1.868   1.896  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.488   1.456   3.135  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.832   0.873   1.310  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.196   0.629   2.228  1.00  0.00           O  
HETATM    6  P1  UNL     1      -1.400  -0.365   1.592  1.00  0.00           P  
HETATM    7  O2  UNL     1      -0.747  -1.532   0.908  1.00  0.00           O  
HETATM    8  O3  UNL     1      -2.397  -0.987   2.800  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.303   0.484   0.437  1.00  0.00           O  
HETATM   10  P2  UNL     1      -2.774  -0.445  -0.864  1.00  0.00           P  
HETATM   11  O5  UNL     1      -2.533  -1.886  -0.529  1.00  0.00           O  
HETATM   12  O6  UNL     1      -1.837   0.042  -2.204  1.00  0.00           O  
HETATM   13  O7  UNL     1      -4.385  -0.204  -1.260  1.00  0.00           O  
HETATM   14  C5  UNL     1      -5.235  -1.191  -0.832  1.00  0.00           C  
HETATM   15  C6  UNL     1      -6.646  -0.853  -1.211  1.00  0.00           C  
HETATM   16  O8  UNL     1      -7.556  -1.863  -0.811  1.00  0.00           O  
HETATM   17  C7  UNL     1      -8.756  -1.264  -1.190  1.00  0.00           C  
HETATM   18  N1  UNL     1      -9.897  -1.911  -0.588  1.00  0.00           N  
HETATM   19  C8  UNL     1      -9.934  -2.952   0.273  1.00  0.00           C  
HETATM   20  N2  UNL     1     -11.209  -3.233   0.588  1.00  0.00           N  
HETATM   21  C9  UNL     1     -12.009  -2.374  -0.069  1.00  0.00           C  
HETATM   22  C10 UNL     1     -13.377  -2.241  -0.087  1.00  0.00           C  
HETATM   23  N3  UNL     1     -14.243  -3.087   0.675  1.00  0.00           N  
HETATM   24  N4  UNL     1     -13.928  -1.288  -0.839  1.00  0.00           N  
HETATM   25  C11 UNL     1     -13.118  -0.496  -1.548  1.00  0.00           C  
HETATM   26  N5  UNL     1     -11.784  -0.607  -1.543  1.00  0.00           N  
HETATM   27  C12 UNL     1     -11.172  -1.558  -0.798  1.00  0.00           C  
HETATM   28  C13 UNL     1      -8.675   0.195  -0.755  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.942   0.991  -1.842  1.00  0.00           O  
HETATM   30  C14 UNL     1      -7.187   0.297  -0.389  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.651   1.522  -0.668  1.00  0.00           O  
HETATM   32  P3  UNL     1      -6.150   2.188   0.830  1.00  0.00           P  
HETATM   33  O11 UNL     1      -5.098   1.328   1.481  1.00  0.00           O  
HETATM   34  O12 UNL     1      -5.601   3.750   0.519  1.00  0.00           O  
HETATM   35  O13 UNL     1      -7.524   2.215   1.836  1.00  0.00           O  
HETATM   36  C15 UNL     1       2.815   2.377   0.862  1.00  0.00           C  
HETATM   37  O14 UNL     1       3.447   3.499   1.535  1.00  0.00           O  
HETATM   38  C16 UNL     1       3.911   1.458   0.643  1.00  0.00           C  
HETATM   39  O15 UNL     1       5.009   1.543   1.312  1.00  0.00           O  
HETATM   40  N6  UNL     1       3.879   0.393  -0.329  1.00  0.00           N  
HETATM   41  C17 UNL     1       5.047  -0.395  -0.401  1.00  0.00           C  
HETATM   42  C18 UNL     1       5.136  -1.422  -1.477  1.00  0.00           C  
HETATM   43  C19 UNL     1       6.580  -2.016  -1.175  1.00  0.00           C  
HETATM   44  O16 UNL     1       6.591  -3.186  -0.856  1.00  0.00           O  
HETATM   45  N7  UNL     1       7.518  -1.018  -1.322  1.00  0.00           N  
HETATM   46  C20 UNL     1       8.422  -0.056  -1.463  1.00  0.00           C  
HETATM   47  C21 UNL     1       9.093   0.358  -0.113  1.00  0.00           C  
HETATM   48  S1  UNL     1      10.166   1.724  -0.491  1.00  0.00           S  
HETATM   49  C22 UNL     1      11.628   1.308  -1.346  1.00  0.00           C  
HETATM   50  O17 UNL     1      11.811   1.802  -2.514  1.00  0.00           O  
HETATM   51  C23 UNL     1      12.629   0.435  -0.789  1.00  0.00           C  
HETATM   52  C24 UNL     1      12.492  -0.102   0.413  1.00  0.00           C  
HETATM   53  C25 UNL     1      13.604  -1.006   0.927  1.00  0.00           C  
HETATM   54  C26 UNL     1      14.704  -1.018  -0.057  1.00  0.00           C  
HETATM   55  O18 UNL     1      15.438   0.036  -0.010  1.00  0.00           O  
HETATM   56  O19 UNL     1      15.004  -1.971  -0.945  1.00  0.00           O  
HETATM   57  H1  UNL     1       0.676   3.110   3.243  1.00  0.00           H  
HETATM   58  H2  UNL     1       1.473   4.051   1.962  1.00  0.00           H  
HETATM   59  H3  UNL     1       0.020   3.122   1.516  1.00  0.00           H  
HETATM   60  H4  UNL     1       3.574   1.781   3.144  1.00  0.00           H  
HETATM   61  H5  UNL     1       2.506   0.377   3.336  1.00  0.00           H  
HETATM   62  H6  UNL     1       2.060   2.030   4.012  1.00  0.00           H  
HETATM   63  H7  UNL     1       1.377  -0.111   1.234  1.00  0.00           H  
HETATM   64  H8  UNL     1       0.493   1.132   0.310  1.00  0.00           H  
HETATM   65  H9  UNL     1      -2.816  -0.292   3.328  1.00  0.00           H  
HETATM   66  H10 UNL     1      -1.770   1.002  -2.299  1.00  0.00           H  
HETATM   67  H11 UNL     1      -4.975  -2.164  -1.336  1.00  0.00           H  
HETATM   68  H12 UNL     1      -5.183  -1.390   0.254  1.00  0.00           H  
HETATM   69  H13 UNL     1      -6.781  -0.651  -2.272  1.00  0.00           H  
HETATM   70  H14 UNL     1      -8.848  -1.347  -2.286  1.00  0.00           H  
HETATM   71  H15 UNL     1      -9.024  -3.433   0.614  1.00  0.00           H  
HETATM   72  H16 UNL     1     -14.157  -3.189   1.711  1.00  0.00           H  
HETATM   73  H17 UNL     1     -14.974  -3.614   0.164  1.00  0.00           H  
HETATM   74  H18 UNL     1     -13.544   0.296  -2.175  1.00  0.00           H  
HETATM   75  H19 UNL     1      -9.303   0.383   0.140  1.00  0.00           H  
HETATM   76  H20 UNL     1      -8.105   1.430  -2.156  1.00  0.00           H  
HETATM   77  H21 UNL     1      -7.054   0.005   0.684  1.00  0.00           H  
HETATM   78  H22 UNL     1      -6.333   4.211   0.032  1.00  0.00           H  
HETATM   79  H23 UNL     1      -7.486   2.990   2.442  1.00  0.00           H  
HETATM   80  H24 UNL     1       2.347   2.721  -0.041  1.00  0.00           H  
HETATM   81  H25 UNL     1       3.970   3.992   0.864  1.00  0.00           H  
HETATM   82  H26 UNL     1       3.035   0.271  -0.896  1.00  0.00           H  
HETATM   83  H27 UNL     1       5.187  -0.881   0.612  1.00  0.00           H  
HETATM   84  H28 UNL     1       5.946   0.306  -0.511  1.00  0.00           H  
HETATM   85  H29 UNL     1       4.439  -2.248  -1.353  1.00  0.00           H  
HETATM   86  H30 UNL     1       5.206  -1.066  -2.482  1.00  0.00           H  
HETATM   87  H31 UNL     1       8.503  -1.911  -0.933  1.00  0.00           H  
HETATM   88  H32 UNL     1       9.269  -0.193  -2.218  1.00  0.00           H  
HETATM   89  H33 UNL     1       7.912   0.934  -1.754  1.00  0.00           H  
HETATM   90  H34 UNL     1       8.219   0.639   0.509  1.00  0.00           H  
HETATM   91  H35 UNL     1       9.590  -0.574   0.208  1.00  0.00           H  
HETATM   92  H36 UNL     1      13.538   0.184  -1.348  1.00  0.00           H  
HETATM   93  H37 UNL     1      11.635   0.094   1.035  1.00  0.00           H  
HETATM   94  H38 UNL     1      13.226  -2.014   1.116  1.00  0.00           H  
HETATM   95  H39 UNL     1      13.908  -0.543   1.892  1.00  0.00           H  
HETATM   96  H40 UNL     1      14.550  -2.813  -1.200  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4   36
CONECT    3   60   61   62
CONECT    4    5   63   64
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   65
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   66
CONECT   13   14
CONECT   14   15   67   68
CONECT   15   16   30   69
CONECT   16   17
CONECT   17   18   28   70
CONECT   18   19   27
CONECT   19   20   20   71
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   24
CONECT   23   72   73
CONECT   24   25   25
CONECT   25   26   74
CONECT   26   27   27
CONECT   28   29   30   75
CONECT   29   76
CONECT   30   31   77
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   78
CONECT   35   79
CONECT   36   37   38   80
CONECT   37   81
CONECT   38   39   39   40
CONECT   40   41   82
CONECT   41   42   83   84
CONECT   42   43   85   86
CONECT   43   44   44   45
CONECT   45   46   87
CONECT   46   47   88   89
CONECT   47   48   90   91
CONECT   48   49
CONECT   49   50   50   51
CONECT   51   52   52   92
CONECT   52   53   93
CONECT   53   54   94   95
CONECT   54   55   55   56
CONECT   56   96
END

HMDB0001290
     RDKit          3D
Glutaconyl-CoA
 96 98  0  0  0  0  0  0  0  0999 V2000
    0.9137    3.1246    2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.8685    1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    1.4557    3.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    0.8728    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959    0.6292    2.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -0.3653    1.5924 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.7469   -1.5324    0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.9870    2.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028    0.4843    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -0.4448   -0.8642 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5328   -1.8861   -0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    0.0417   -2.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -0.2039   -1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2352   -1.1914   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457   -0.8532   -1.2110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5558   -1.8634   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7555   -1.2640   -1.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8973   -1.9114   -0.5884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9341   -2.9520    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2087   -3.2326    0.5881 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0087   -2.3743   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3773   -2.2412   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2430   -3.0871    0.6753 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9277   -1.2880   -0.8393 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1185   -0.4956   -1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7835   -0.6068   -1.5432 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1722   -1.5578   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6750    0.1954   -0.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9415    0.9914   -1.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1871    0.2971   -0.3893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6506    1.5219   -0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1502    2.1881    0.8303 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0978    1.3280    1.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    3.7501    0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244    2.2153    1.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    2.3771    0.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4466    3.4988    1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    1.4581    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    1.5430    1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788    0.3928   -0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471   -0.3948   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359   -1.4217   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803   -2.0159   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -3.1859   -0.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176   -1.0178   -1.3218 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217   -0.0561   -1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0932    0.3582   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.7245   -0.4909 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6278    1.3083   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8110    1.8016   -2.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6291    0.4345   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4920   -0.1021    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6035   -1.0064    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7044   -1.0179   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385    0.0364   -0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0042   -1.9707   -0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    3.1097    3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    4.0506    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    3.1221    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743    1.7814    3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.3768    3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    2.0297    4.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -0.1109    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    1.1320    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -0.2923    3.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    1.0021   -2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746   -2.1635   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -1.3898    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7808   -0.6505   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8483   -1.3470   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0238   -3.4333    0.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1575   -3.1893    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9736   -3.6142    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5436    0.2961   -2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3028    0.3834    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051    1.4302   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0545    0.0051    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3334    4.2111    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858    2.9900    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    2.7209   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697    3.9921    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.2714   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.8806    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    0.3056   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -2.2478   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -1.0657   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -1.9112   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2688   -0.1931   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118    0.9343   -1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2190    0.6393    0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -0.5736    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5385    0.1844   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6349    0.0939    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2262   -2.0138    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9082   -0.5426    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495   -2.8125   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 30 15  1  0
 27 18  1  0
 27 21  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  8 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  6
 17 70  1  6
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 28 75  1  1
 29 76  1  0
 30 77  1  1
 34 78  1  0
 35 79  1  0
 36 80  1  6
 37 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 42 85  1  0
 42 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
 53 95  1  0
 56 96  1  0
M  END

Synonyms

Value	Source
4-Carboxybut-2-enoyl-CoA	ChEBI
Glutaconyl-1-CoA	ChEBI
Glutaconyl-CoA	Kegg
(e)-Glutaconyl-CoA	Kegg
(2E)-4-Carboxybut-2-enoyl-CoA	Kegg
Glutaconyl-coenzyme A	MeSH
Glutaconyl CoA	HMDB
Glutaconyl coenzyme A	HMDB
trans-Glutaconyl CoA	HMDB
trans-Glutaconyl coenzyme A	HMDB
trans-Glutaconyl-CoA	HMDB
trans-Glutaconyl-coenzyme A	HMDB

Chemical Formula

C₂₆H₄₀N₇O₁₉P₃S

Average Molecular Weight

879.62

Monoisotopic Molecular Weight

879.131254264

IUPAC Name

(3E)-5-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-5-oxopent-3-enoic acid

Traditional Name

glutaconyl-1-coa

CAS Registry Number

Not Available

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC(O)=O

InChI Identifier

InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1

InChI Key

URTLOTISFJPPOU-DEGQQWIJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2-enoyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Alkyl phosphate
Fatty amide
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Secondary carboxylic acid amide
Secondary alcohol
Amino acid
Carboxamide group
Amino acid or derivatives
Thiocarboxylic acid ester
Carbothioic s-ester
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Sulfenyl compound
Organosulfur compound
Organic nitrogen compound
Alcohol
Amine
Carbonyl group
Primary amine
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glutaconyl-CoA (CHEBI:15497 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.24 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-5.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	3.8	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	400.93 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	188.8 m³·mol⁻¹	ChemAxon
Polarizability	78.44 Å³	ChemAxon
Number of Rings	3	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1912000130-bad2528f55845486ec97	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0913000000-f1770c613e8d38445e6c	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1901000000-24705b108f44454f66ab	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02e9-2911030450-5345dae7983df2f713f0	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4910010000-f867f63c8922e78ed5e0	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-4900100000-bb243f20c4fb43f224d4	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01qi-0300000190-00dda2e753a9662c9677	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0901000030-56506e05181e0c323388	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0119000000-a408cb404723f94d21a5	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01t9-0000000090-c0f91d42cc1a1f4cf39b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02bb-7400002790-e2c9647c8d18873ce02b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-7102312920-b488ffbf02189a54294c	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x0000564abfb2bd70>

Human Pathways

Pathways

Name	SMPDB/PathBank

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

Phylum	Total species	Hosts and Body Sites	Microbial Links
Firmicutes	11	Pig ; Human Feces	Metabolic reconstruction
Proteobacteria	5	Human ; Human Feces	Metabolic reconstruction
Fusobacteria	17	Human Feces; Human	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	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

HMDB0001290

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022535

KNApSAcK ID

Not Available

Chemspider ID

7822023

KEGG Compound ID

C02411

BioCyc ID

GLUTACONYL-COA

BiGG ID

Not Available

Wikipedia Link

Glutaconyl-CoA

METLIN ID

Not Available

PubChem Compound

9543050

PDB ID

Not Available

ChEBI ID

15497

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Lehnert W, Sass JO: Glutaconyl-CoA is the main toxic agent in glutaryl-CoA dehydrogenase deficiency (glutaric aciduria type I). Med Hypotheses. 2005;65(2):330-3. doi: 10.1016/j.mehy.2005.02.021. [PubMed:15922108 ]

Showing metabocard for Glutaconoyl-CoA (MMDBc0049879)

MOL for #<Metabolite:0x0000564abc02f5f0>

3D MOL for #<Metabolite:0x0000564abc02f5f0>

3D SDF for #<Metabolite:0x0000564abc02f5f0>

3D-SDF for #<Metabolite:0x0000564abc02f5f0>

PDB for #<Metabolite:0x0000564abc02f5f0>

3D PDB for #<Metabolite:0x0000564abc02f5f0>

SMILES for #<Metabolite:0x0000564abc02f5f0>

INCHI for #<Metabolite:0x0000564abc02f5f0>

Structure for #<Metabolite:0x0000564abc02f5f0>

3D Structure for #<Metabolite:0x0000564abc02f5f0>