MiMeDB: Showing metabocard for Heme O (MMDBc0029574)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:32:50 UTC

Update Date

2022-08-31 13:44:30 UTC

MiMeDB ID

MMDBc0029574

Metabolite Identification

Common Name

Heme O

Description

HemeOo is a member of the chemical class known as Metalloporphyrins. These are polycyclic compounds containing a porphyrin moiety and a metal atom. Heme O (or haem O) differs from the closely related heme A by having a methyl group at ring position 8 instead of the formyl group. The isoprenoid chain at position 2 is the same. Heme O, found in the bacterium Escherichia coli, functions in a similar manner to heme A in mammalian oxygen reduction. (WikiPedia)

Structure

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


  Mrv0541 02231218572D          

 59 64  0  0  0  0            999 V2000
    9.7846  -13.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3457  -13.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1033  -13.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9796  -12.5331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1585  -12.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3687   -9.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883  -10.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1457  -10.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349  -10.7768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037   -9.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7717  -11.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8573  -10.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2961   -9.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5383   -9.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6918  -10.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4540  -10.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8323   -9.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3319  -13.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8833  -13.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4958  -12.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6776  -12.5183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5381  -13.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8388  -13.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8703  -11.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2229   -8.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728  -10.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4568  -10.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413  -10.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4212   -8.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1899   -8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6724  -10.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6978  -13.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9915  -14.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8060  -14.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0998  -14.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9142  -15.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2079  -15.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253  -11.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419   -9.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714  -13.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854  -14.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8723  -14.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863  -14.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451  -13.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2186  -12.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4350  -14.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0224  -15.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3162  -16.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1307  -16.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4244  -17.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2388  -17.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5326  -18.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6515  -16.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3471  -18.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8679  -18.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6408  -19.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2330  -14.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4772  -14.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6985  -11.5836    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5 11  2  0  0  0  0
  3 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 17  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 16 24  1  0  0  0  0
 14 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  2  0  0  0  0
 12 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 28 38  2  0  0  0  0
 28 39  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 32 45  1  0  0  0  0
 36 46  1  0  0  0  0
 37 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 53  1  0  0  0  0
 52 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  2 57  1  0  0  0  0
 18 58  1  0  0  0  0
  9 59  1  0  0  0  0
 59 21  1  0  0  0  0
M  END

HMDB0001162
     RDKit          3D
Heme O
117122  0  0  0  0  0  0  0  0999 V2000
   -4.6437    6.3115   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505    5.1453   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466    3.8722   -1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    3.5682   -1.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    4.5781   -1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    2.1203   -1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    1.5637   -1.9625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    2.5186   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610    2.1011   -1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0623    0.7212   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0811   -0.0457   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9843    0.2856   -3.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489   -1.1645   -1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1281   -2.2577   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4126   -2.7015   -2.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3044   -3.1491   -3.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886   -3.4779   -3.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4591   -3.2385   -4.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948   -0.9839   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221    0.1192   -0.4934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539    0.9914    0.3070 Fe  0  0  0  0  0  2  0  0  0  0  0  0
   -2.3672    0.4053    0.3594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -0.1600    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -0.5205    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -1.1940    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -0.1659   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -0.4819   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.2153    0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -1.2003   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -1.6479   -1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -0.7047   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -0.8141    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -1.9119    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    0.1438    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3144   -0.6030    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4163    0.3623    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1462    0.8825   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7441    0.4137   -1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1774    1.9165   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5874    1.5350   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1854    0.6529    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5452   -0.5703    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1611   -1.3530    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3847   -1.3058   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    0.4098   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    1.1591   -1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -0.2452    2.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213   -0.5615    2.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -1.1425    1.7948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195   -1.2899    1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1752   -1.8059    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -0.7220    3.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2882   -0.6750    3.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0128   -1.9264    3.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4698   -1.5756    4.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7875   -0.3622    4.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4610   -2.5323    3.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589   -0.2914    3.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440    0.4050    5.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    7.2573   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985    6.5634   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855    4.7030   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    5.5224   -2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    4.8082   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    4.2963   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4415    2.8550   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8450   -0.4172   -4.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5669    1.2602   -3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9997    0.4387   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0312   -1.9019   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7150   -3.1529   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0829   -3.6722   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1225   -2.0109   -3.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0953   -2.5393   -5.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449   -0.4749    2.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882   -1.7633    2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035   -1.9680    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    0.7084   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    0.7131    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454   -0.7549   -2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -2.2127   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -2.2360   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   -2.4680   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983    0.1251   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -2.0716    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912   -2.8800    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -1.6443    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678    0.5819    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    0.9311   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154   -1.3608   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374   -1.1749    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657    0.6576    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140    1.3937   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5808   -0.0543   -2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8613   -0.1391   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    2.1311    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001    2.8304   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1395    2.4862   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5984    1.1272   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3191    1.1175    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   -0.5899    2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9028   -2.0237    0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59117  1  0
M  END


  Mrv0541 02231218572D          

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  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0029574

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)C1=C(C)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C5/C=C6\N=C(\C=C\1/N\2[Fe]N45)C(C)=C6C=C)/C(CCC(O)=O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;

> <INCHI_KEY>
FISPASSVCDRERW-KVGORYHISA-L

> <FORMULA>
C49H58FeN4O5

> <MOLECULAR_WEIGHT>
838.854

> <EXACT_MASS>
838.375663119

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
96.53235600362063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(11Z,16Z)-20-(2-carboxyethyl)-15-ethenyl-10-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
11.255499194980327

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.219636877692448

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6516039731931675

> <JCHEM_PKA_STRONGEST_BASIC>
2.8440550275880407

> <JCHEM_POLAR_SURFACE_AREA>
130.47

> <JCHEM_REFRACTIVITY>
237.91180000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(11Z,16Z)-20-(2-carboxyethyl)-15-ethenyl-10-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001162
     RDKit          3D
Heme O
117122  0  0  0  0  0  0  0  0999 V2000
   -4.6437    6.3115   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505    5.1453   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466    3.8722   -1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    3.5682   -1.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    4.5781   -1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    2.1203   -1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    1.5637   -1.9625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    2.5186   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610    2.1011   -1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0623    0.7212   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0811   -0.0457   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9843    0.2856   -3.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489   -1.1645   -1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7780   -0.1600    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -0.5205    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -1.1940    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1935   -0.4819   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6376   -1.2003   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -1.6479   -1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -0.7047   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -0.8141    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -1.9119    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    0.1438    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3144   -0.6030    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      18.265 -24.562   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.312 -25.592   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.726 -24.814   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      20.495 -23.395   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      18.963 -23.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.355 -17.994   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.271 -19.097   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.939 -20.403   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      20.412 -20.117   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      20.727 -18.638   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.241 -21.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.867 -18.921   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.819 -17.892   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.405 -18.615   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      23.691 -20.143   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      25.114 -20.349   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.087 -17.916   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.886 -25.543   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.915 -24.496   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.192 -23.026   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      23.665 -23.367   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      23.404 -24.846   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.099 -25.567   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.891 -21.708   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.083 -16.479   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.749 -18.863   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.786 -20.065   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.264 -19.832   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.053 -16.370   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.488 -15.811   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.388 -18.684   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.436 -24.740   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.984 -26.179   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.505 -26.424   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.053 -27.863   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.573 -28.108   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.121 -29.547   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.301 -21.033   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.705 -18.397   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.747 -24.822   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.213 -26.267   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.695 -26.527   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.161 -27.971   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.711 -25.342   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      28.408 -23.546   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      32.545 -26.914   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.642 -29.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.190 -31.231   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.711 -31.476   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      36.259 -32.915   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.779 -33.160   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.328 -34.599   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      36.683 -30.281   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      39.848 -34.844   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      40.820 -33.649   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      40.396 -36.283   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.102 -27.117   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.157 -27.059   0.000  0.00  0.00           C+0
HETATM   59 Fe   UNK     0      21.837 -21.623   0.000  0.00  0.00          Fe+0
CONECT    1    2    5   40                                                  
CONECT    2    1    3   57                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1   11                                                  
CONECT    6    7   10   25                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   59                                                  
CONECT   10    9    6   17                                                  
CONECT   11    5    8                                                       
CONECT   12   13   16   31                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12   24                                                  
CONECT   17   10   14                                                       
CONECT   18   19   22   58                                                  
CONECT   19   18   20   32                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   59                                                  
CONECT   22   21   18   23                                                  
CONECT   23    3   22                                                       
CONECT   24   16   20                                                       
CONECT   25    6                                                            
CONECT   26    7   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   38   39                                                  
CONECT   29   13   30                                                       
CONECT   30   29                                                            
CONECT   31   12                                                            
CONECT   32   19   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   46                                                  
CONECT   37   36   47                                                       
CONECT   38   28                                                            
CONECT   39   28                                                            
CONECT   40    1   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   32                                                            
CONECT   46   36                                                            
CONECT   47   37   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   54                                                       
CONECT   53   49                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57    2                                                            
CONECT   58   18                                                            
CONECT   59    9   21                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

COMPND    HMDB0001162
HETATM    1  C1  UNL     1      -4.644   6.312  -1.136  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.350   5.145  -1.424  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.047   3.872  -1.733  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.611   3.568  -1.865  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.573   4.578  -1.893  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.466   2.120  -1.954  1.00  0.00           C  
HETATM    7  N1  UNL     1      -3.582   1.564  -1.962  1.00  0.00           N  
HETATM    8  C7  UNL     1      -4.461   2.519  -1.841  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.761   2.101  -1.926  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.062   0.721  -1.579  1.00  0.00           C  
HETATM   11  C10 UNL     1      -7.081  -0.046  -2.062  1.00  0.00           C  
HETATM   12  C11 UNL     1      -7.984   0.286  -3.246  1.00  0.00           C  
HETATM   13  C12 UNL     1      -7.149  -1.165  -1.281  1.00  0.00           C  
HETATM   14  C13 UNL     1      -8.128  -2.258  -1.340  1.00  0.00           C  
HETATM   15  C14 UNL     1      -8.413  -2.702  -2.767  1.00  0.00           C  
HETATM   16  C15 UNL     1      -7.304  -3.149  -3.574  1.00  0.00           C  
HETATM   17  O1  UNL     1      -6.189  -3.478  -3.093  1.00  0.00           O  
HETATM   18  O2  UNL     1      -7.459  -3.238  -4.973  1.00  0.00           O  
HETATM   19  C16 UNL     1      -6.095  -0.984  -0.323  1.00  0.00           C  
HETATM   20  N2  UNL     1      -5.422   0.119  -0.493  1.00  0.00           N  
HETATM   21 FE1  UNL     1      -4.054   0.991   0.307  1.00  0.00          FE  
HETATM   22  N3  UNL     1      -2.367   0.405   0.359  1.00  0.00           N  
HETATM   23  C17 UNL     1      -1.778  -0.160   1.469  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.495  -0.520   1.242  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.494  -1.194   2.155  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.200  -0.166  -0.128  1.00  0.00           C  
HETATM   27  C21 UNL     1       1.193  -0.482  -0.453  1.00  0.00           C  
HETATM   28  O3  UNL     1       2.093  -0.215   0.590  1.00  0.00           O  
HETATM   29  C22 UNL     1       1.638  -1.200  -1.621  1.00  0.00           C  
HETATM   30  C23 UNL     1       3.094  -1.648  -1.411  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.135  -0.705  -1.085  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.873  -0.814   0.057  1.00  0.00           C  
HETATM   33  C26 UNL     1       4.635  -1.912   1.016  1.00  0.00           C  
HETATM   34  C27 UNL     1       5.994   0.144   0.365  1.00  0.00           C  
HETATM   35  C28 UNL     1       7.314  -0.603   0.520  1.00  0.00           C  
HETATM   36  C29 UNL     1       8.416   0.362   0.793  1.00  0.00           C  
HETATM   37  C30 UNL     1       9.146   0.882  -0.185  1.00  0.00           C  
HETATM   38  C31 UNL     1       8.744   0.414  -1.571  1.00  0.00           C  
HETATM   39  C32 UNL     1      10.177   1.917  -0.095  1.00  0.00           C  
HETATM   40  C33 UNL     1      11.587   1.535  -0.556  1.00  0.00           C  
HETATM   41  C34 UNL     1      12.185   0.653   0.446  1.00  0.00           C  
HETATM   42  C35 UNL     1      12.545  -0.570   0.277  1.00  0.00           C  
HETATM   43  C36 UNL     1      13.161  -1.353   1.408  1.00  0.00           C  
HETATM   44  C37 UNL     1      12.385  -1.306  -1.022  1.00  0.00           C  
HETATM   45  C38 UNL     1      -1.408   0.410  -0.577  1.00  0.00           C  
HETATM   46  C39 UNL     1      -1.356   1.159  -1.701  1.00  0.00           C  
HETATM   47  C40 UNL     1      -2.334  -0.245   2.701  1.00  0.00           C  
HETATM   48  C41 UNL     1      -3.721  -0.561   2.791  1.00  0.00           C  
HETATM   49  N4  UNL     1      -4.205  -1.143   1.795  1.00  0.00           N  
HETATM   50  C42 UNL     1      -5.519  -1.290   1.996  1.00  0.00           C  
HETATM   51  C43 UNL     1      -6.175  -1.806   0.931  1.00  0.00           C  
HETATM   52  C44 UNL     1      -5.868  -0.722   3.299  1.00  0.00           C  
HETATM   53  C45 UNL     1      -7.288  -0.675   3.726  1.00  0.00           C  
HETATM   54  C46 UNL     1      -8.013  -1.926   3.859  1.00  0.00           C  
HETATM   55  C47 UNL     1      -9.470  -1.576   4.075  1.00  0.00           C  
HETATM   56  O4  UNL     1      -9.787  -0.362   4.346  1.00  0.00           O  
HETATM   57  O5  UNL     1     -10.461  -2.532   3.984  1.00  0.00           O  
HETATM   58  C48 UNL     1      -4.759  -0.291   3.767  1.00  0.00           C  
HETATM   59  C49 UNL     1      -4.544   0.405   5.072  1.00  0.00           C  
HETATM   60  H1  UNL     1      -4.096   7.257  -1.159  1.00  0.00           H  
HETATM   61  H2  UNL     1      -5.698   6.563  -0.770  1.00  0.00           H  
HETATM   62  H3  UNL     1      -5.485   4.703  -0.742  1.00  0.00           H  
HETATM   63  H4  UNL     1      -2.008   5.522  -2.275  1.00  0.00           H  
HETATM   64  H5  UNL     1      -1.124   4.808  -0.879  1.00  0.00           H  
HETATM   65  H6  UNL     1      -0.777   4.296  -2.609  1.00  0.00           H  
HETATM   66  H7  UNL     1      -6.441   2.855  -2.284  1.00  0.00           H  
HETATM   67  H8  UNL     1      -7.845  -0.417  -4.087  1.00  0.00           H  
HETATM   68  H9  UNL     1      -7.567   1.260  -3.631  1.00  0.00           H  
HETATM   69  H10 UNL     1      -9.000   0.439  -2.907  1.00  0.00           H  
HETATM   70  H11 UNL     1      -9.031  -1.902  -0.838  1.00  0.00           H  
HETATM   71  H12 UNL     1      -7.715  -3.153  -0.766  1.00  0.00           H  
HETATM   72  H13 UNL     1      -9.083  -3.672  -2.684  1.00  0.00           H  
HETATM   73  H14 UNL     1      -9.122  -2.011  -3.240  1.00  0.00           H  
HETATM   74  H15 UNL     1      -8.095  -2.539  -5.417  1.00  0.00           H  
HETATM   75  H16 UNL     1       1.145  -0.475   2.653  1.00  0.00           H  
HETATM   76  H17 UNL     1      -0.088  -1.763   2.916  1.00  0.00           H  
HETATM   77  H18 UNL     1       1.004  -1.968   1.570  1.00  0.00           H  
HETATM   78  H19 UNL     1       1.434   0.708  -0.986  1.00  0.00           H  
HETATM   79  H20 UNL     1       2.362   0.713   0.673  1.00  0.00           H  
HETATM   80  H21 UNL     1       1.545  -0.755  -2.607  1.00  0.00           H  
HETATM   81  H22 UNL     1       1.110  -2.213  -1.718  1.00  0.00           H  
HETATM   82  H23 UNL     1       3.370  -2.236  -2.349  1.00  0.00           H  
HETATM   83  H24 UNL     1       3.100  -2.468  -0.614  1.00  0.00           H  
HETATM   84  H25 UNL     1       4.398   0.125  -1.707  1.00  0.00           H  
HETATM   85  H26 UNL     1       3.591  -2.072   1.279  1.00  0.00           H  
HETATM   86  H27 UNL     1       5.091  -2.880   0.645  1.00  0.00           H  
HETATM   87  H28 UNL     1       5.166  -1.644   1.979  1.00  0.00           H  
HETATM   88  H29 UNL     1       5.768   0.582   1.368  1.00  0.00           H  
HETATM   89  H30 UNL     1       6.047   0.931  -0.413  1.00  0.00           H  
HETATM   90  H31 UNL     1       7.515  -1.361  -0.206  1.00  0.00           H  
HETATM   91  H32 UNL     1       7.137  -1.175   1.516  1.00  0.00           H  
HETATM   92  H33 UNL     1       8.666   0.658   1.810  1.00  0.00           H  
HETATM   93  H34 UNL     1       8.514   1.394  -2.103  1.00  0.00           H  
HETATM   94  H35 UNL     1       9.581  -0.054  -2.069  1.00  0.00           H  
HETATM   95  H36 UNL     1       7.861  -0.139  -1.599  1.00  0.00           H  
HETATM   96  H37 UNL     1      10.283   2.131   1.024  1.00  0.00           H  
HETATM   97  H38 UNL     1       9.800   2.830  -0.557  1.00  0.00           H  
HETATM   98  H39 UNL     1      12.139   2.486  -0.598  1.00  0.00           H  
HETATM   99  H40 UNL     1      11.598   1.127  -1.564  1.00  0.00           H  
HETATM  100  H41 UNL     1      12.319   1.118   1.458  1.00  0.00           H  
HETATM  101  H42 UNL     1      13.612  -0.590   2.110  1.00  0.00           H  
HETATM  102  H43 UNL     1      13.903  -2.024   0.980  1.00  0.00           H  
HETATM  103  H44 UNL     1      12.389  -1.945   1.954  1.00  0.00           H  
HETATM  104  H45 UNL     1      11.643  -0.878  -1.686  1.00  0.00           H  
HETATM  105  H46 UNL     1      12.074  -2.364  -0.732  1.00  0.00           H  
HETATM  106  H47 UNL     1      13.417  -1.483  -1.453  1.00  0.00           H  
HETATM  107  H48 UNL     1      -0.587   1.262  -2.400  1.00  0.00           H  
HETATM  108  H49 UNL     1      -1.687  -0.083   3.583  1.00  0.00           H  
HETATM  109  H50 UNL     1      -6.688  -2.673   1.143  1.00  0.00           H  
HETATM  110  H51 UNL     1      -7.867   0.114   3.071  1.00  0.00           H  
HETATM  111  H52 UNL     1      -7.304  -0.096   4.710  1.00  0.00           H  
HETATM  112  H53 UNL     1      -7.690  -2.381   4.866  1.00  0.00           H  
HETATM  113  H54 UNL     1      -7.823  -2.712   3.139  1.00  0.00           H  
HETATM  114  H55 UNL     1     -10.693  -2.753   3.004  1.00  0.00           H  
HETATM  115  H56 UNL     1      -5.159  -0.011   5.862  1.00  0.00           H  
HETATM  116  H57 UNL     1      -4.669   1.523   4.982  1.00  0.00           H  
HETATM  117  H58 UNL     1      -3.465   0.298   5.364  1.00  0.00           H  
CONECT    1    2    2   60   61
CONECT    2    3   62
CONECT    3    4    4    8
CONECT    4    5    6
CONECT    5   63   64   65
CONECT    6    7    7   46
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   66
CONECT   10   11   11   20
CONECT   11   12   13
CONECT   12   67   68   69
CONECT   13   14   19   19
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   17   18
CONECT   18   74
CONECT   19   20   51
CONECT   20   21
CONECT   21   22
CONECT   22   23   45
CONECT   23   24   47   47
CONECT   24   25   26   26
CONECT   25   75   76   77
CONECT   26   27   45
CONECT   27   28   29   78
CONECT   28   79
CONECT   29   30   80   81
CONECT   30   31   82   83
CONECT   31   32   32   84
CONECT   32   33   34
CONECT   33   85   86   87
CONECT   34   35   88   89
CONECT   35   36   90   91
CONECT   36   37   37   92
CONECT   37   38   39
CONECT   38   93   94   95
CONECT   39   40   96   97
CONECT   40   41   98   99
CONECT   41   42   42  100
CONECT   42   43   44
CONECT   43  101  102  103
CONECT   44  104  105  106
CONECT   45   46   46
CONECT   46  107
CONECT   47   48  108
CONECT   48   49   49   58
CONECT   49   50
CONECT   50   51   51   52
CONECT   51  109
CONECT   52   53   58   58
CONECT   53   54  110  111
CONECT   54   55  112  113
CONECT   55   56   56   57
CONECT   57  114
CONECT   58   59
CONECT   59  115  116  117
END

HMDB0001162
     RDKit          3D
Heme O
117122  0  0  0  0  0  0  0  0999 V2000
   -4.6437    6.3115   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505    5.1453   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0466    3.8722   -1.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    3.5682   -1.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    4.5781   -1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    2.1203   -1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    1.5637   -1.9625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    2.5186   -1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610    2.1011   -1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0623    0.7212   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0811   -0.0457   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9843    0.2856   -3.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489   -1.1645   -1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1281   -2.2577   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4126   -2.7015   -2.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3044   -3.1491   -3.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886   -3.4779   -3.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4591   -3.2385   -4.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948   -0.9839   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221    0.1192   -0.4934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539    0.9914    0.3070 Fe  0  0  0  0  0  2  0  0  0  0  0  0
   -2.3672    0.4053    0.3594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -0.1600    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -0.5205    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -1.1940    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -0.1659   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -0.4819   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.2153    0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -1.2003   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -1.6479   -1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -0.7047   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -0.8141    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -1.9119    1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    0.1438    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3144   -0.6030    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4163    0.3623    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1462    0.8825   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7441    0.4137   -1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1774    1.9165   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5874    1.5350   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1854    0.6529    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5452   -0.5703    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1611   -1.3530    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3847   -1.3058   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    0.4098   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    1.1591   -1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -0.2452    2.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213   -0.5615    2.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -1.1425    1.7948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195   -1.2899    1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1752   -1.8059    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -0.7220    3.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2882   -0.6750    3.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0128   -1.9264    3.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4698   -1.5756    4.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7875   -0.3622    4.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4610   -2.5323    3.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589   -0.2914    3.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440    0.4050    5.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    7.2573   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985    6.5634   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855    4.7030   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078    5.5224   -2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    4.8082   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    4.2963   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4415    2.8550   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8450   -0.4172   -4.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5669    1.2602   -3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9997    0.4387   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Not Available

Chemical Formula

C₄₉H₅₈FeN₄O₅

Average Molecular Weight

838.854

Monoisotopic Molecular Weight

838.375663119

IUPAC Name

3-[(11Z,16Z)-20-(2-carboxyethyl)-15-ethenyl-10-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

137397-56-9

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)C1=C(C)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C5/C=C6\N=C(\C=C\1/N\2[Fe]N45)C(C)=C6C=C)/C(CCC(O)=O)=C3C

InChI Identifier

InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;

InChI Key

FISPASSVCDRERW-KVGORYHISA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Metallotetrapyrroles

Direct Parent

Metallotetrapyrroles

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0057 g/L	ALOGPS
logP	6.21	ALOGPS
logP	11.26	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	2.84	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.47 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	237.91 m³·mol⁻¹	ChemAxon
Polarizability	96.53 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-009l-0000000970-0ab5b5c8236aeb83353a	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00s6-1200001930-2056d7e5ba2335a6154b	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0159-1100000900-fb1e1bfe680d13bc4e01	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000390-fc9d0bdfd86ce5bb111e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0171-2120061950-c114e5cb2af8c6ea5b24	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fs-0000090410-19e8eef5041c9549ea3f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000090-46c44cfe9d493547a919	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ri-0100002790-aa7b2dbeb177907521b7	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00g0-0000024930-47277d8050776dbaab1c	2021-09-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-2000001690-d482b755c66f4c96c8d0	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-003s-6200006910-8a7a86584f45027cc939	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067j-8400009320-337b466a95de04a44a14	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x00007f459815c2c0>

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

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	110	Human Feces; Human	Unknown; Metabolic reconstruction
	Firmicutes	76	Human Feces; Human	Metabolic reconstruction
	Actinobacteria	45	Human Feces; Human	Metabolic reconstruction
	Thaumarchaeota	1	Human Feces	Metabolic reconstruction
	Bacteroidetes	4	Human Feces	Metabolic reconstruction
	Euryarchaeota	1	Human Feces	Metabolic reconstruction
	Planctomycetes	1	Human Feces	Metabolic reconstruction
	Crenarchaeota	1	Human Feces	Metabolic reconstruction
Fungi	Ascomycota	1	Human Feces	Unknown

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

HMDB0001162

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022457

KNApSAcK ID

Not Available

Chemspider ID

3571849

KEGG Compound ID

C15672

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Heme O

METLIN ID

6044

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

24480

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Heme O (MMDBc0029574)

MOL for #<Metabolite:0x0000564abfd67080>

3D MOL for #<Metabolite:0x0000564abfd67080>

3D SDF for #<Metabolite:0x0000564abfd67080>

3D-SDF for #<Metabolite:0x0000564abfd67080>

PDB for #<Metabolite:0x0000564abfd67080>

3D PDB for #<Metabolite:0x0000564abfd67080>

SMILES for #<Metabolite:0x0000564abfd67080>

INCHI for #<Metabolite:0x0000564abfd67080>

Structure for #<Metabolite:0x0000564abfd67080>

3D Structure for #<Metabolite:0x0000564abfd67080>