MiMeDB: Showing metabocard for heme b (MMDBc0054502)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:15:50 UTC

Update Date

2024-04-20 06:14:59 UTC

Metabolite ID

MMDBc0054502

Metabolite Identification

Common Name

heme b

Description

Heme is the color-furnishing portion of hemoglobin. It is found free in tissues and as the prosthetic group in many hemeproteins. A heme or haem is a prosthetic group that consists of an iron atom contained in the center of a large heterocyclic organic ring called a porphyrin. Not all porphyrins contain iron, but a substantial fraction of porphyrin-containing metalloproteins have heme as their prosthetic subunit; these are known as hemoproteins.

Structure

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


  Mrv1652309042000282D          

 43 50  0  0  0  0            999 V2000
   -1.6487    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    0.8557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -0.8557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  6  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
 16  1  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
 42  2  1  0  0  0  0
 24  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4 13  1  0  0  0  0
 18  4  1  0  0  0  0
  5  6  1  0  0  0  0
 13  5  2  0  0  0  0
 27  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
 33  8  1  0  0  0  0
 14  8  1  0  0  0  0
 10  9  1  0  0  0  0
 15 10  2  0  0  0  0
 30 10  1  0  0  0  0
 11 12  2  0  0  0  0
 15 11  1  0  0  0  0
 22 11  1  0  0  0  0
 13 43  1  0  0  0  0
 43 14  1  0  0  0  0
 15 43  1  0  0  0  0
 24 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 27  2  0  0  0  0
 18 19  1  0  0  0  0
 20 33  2  0  0  0  0
 20 21  1  0  0  0  0
 22 30  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  2  0  0  0  0
 40 39  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  3  13   1  15   1  43  -2
M  END

HMDB0003178
     RDKit          3D
Heme
 75 82  0  0  0  0  0  0  0  0999 V2000
   -3.8012   -3.7483   -2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.7840   -2.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -1.6453   -2.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -0.5865   -3.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990   -0.3954   -4.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.4709   -2.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    1.7644   -2.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    2.6543   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    4.0118   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    4.9926   -2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    4.5910   -3.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    4.3624   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    5.7464   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    3.1844   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    2.2587   -0.7259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    0.4231   -0.5674 Fe  0  0  0  0  0  4  0  0  0  0  0  0
   -0.7363   -0.5652    0.9731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -1.3331    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -2.0149    2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -2.7183    2.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.0428    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -2.9395    3.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -4.3065    2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089   -5.3186    3.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -5.9214    4.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -5.1024    3.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -1.3570    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -1.3132    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -0.3503    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    0.4949   -0.5888 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.1406    1.7734   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    2.9630   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    1.3902   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    2.3334   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.0889    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -0.7724   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085   -1.1736    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -1.9367    2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -3.1885    2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -1.3988    3.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -1.6889   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -1.2992   -1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -0.3906   -1.8815 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.4825   -4.5767   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -3.9730   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958   -2.6337   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    0.2188   -4.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -1.3790   -5.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    0.1032   -5.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    2.2145   -3.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    5.4070   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    5.3209   -4.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322    4.0736   -4.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    6.4154   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    6.2062    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    5.7920   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -2.6183    4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -2.2438    2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -3.7864    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -3.0331    4.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -2.5411    3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -4.6821    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -4.2064    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -4.7004    4.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -2.2857    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    3.7993    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    3.1962   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    2.7074    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171    1.8632   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -0.2670   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -1.7277   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901   -1.8195    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865   -0.3122    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -0.5577    3.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -2.2470    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 18 41  2  0
 41 42  1  0
 42 43  2  0
 42  3  1  0
 43  6  1  0
 15  8  1  0
 30 16  1  0
 32 14  1  0
 43 16  1  0
 27 17  1  0
 35 29  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  7 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 26 64  1  0
 28 65  1  0
 32 66  1  0
 34 67  1  0
 34 68  1  0
 34 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 37 73  1  0
 40 74  1  0
 41 75  1  0
M  CHG  3  16  -2  30   1  43   1
M  END


  Mrv1652309042000282D          

 43 50  0  0  0  0            999 V2000
   -1.6487    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    0.8557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -0.8557    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765    2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  6  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
 16  1  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
 42  2  1  0  0  0  0
 24  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4 13  1  0  0  0  0
 18  4  1  0  0  0  0
  5  6  1  0  0  0  0
 13  5  2  0  0  0  0
 27  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
 33  8  1  0  0  0  0
 14  8  1  0  0  0  0
 10  9  1  0  0  0  0
 15 10  2  0  0  0  0
 30 10  1  0  0  0  0
 11 12  2  0  0  0  0
 15 11  1  0  0  0  0
 22 11  1  0  0  0  0
 13 43  1  0  0  0  0
 43 14  1  0  0  0  0
 15 43  1  0  0  0  0
 24 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 27  2  0  0  0  0
 18 19  1  0  0  0  0
 20 33  2  0  0  0  0
 20 21  1  0  0  0  0
 22 30  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  2  0  0  0  0
 40 39  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  3  13   1  15   1  43  -2
M  END
> <DATABASE_ID>
MMDBc0054502

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N+]7[Fe--]4(N2C1=C8)N56)C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

> <INCHI_KEY>
KABFMIBPWCXCRK-RGGAHWMASA-L

> <FORMULA>
C34H32FeN4O4

> <MOLECULAR_WEIGHT>
616.487

> <EXACT_MASS>
616.177297665

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
69.4368053844803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)-1,1-diuide

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
2.1870516170565084

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9520241238866456

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.349334877400747

> <JCHEM_POLAR_SURFACE_AREA>
92.22

> <JCHEM_REFRACTIVITY>
169.76940000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)-1,1-diuide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003178
     RDKit          3D
Heme
 75 82  0  0  0  0  0  0  0  0999 V2000
   -3.8012   -3.7483   -2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.7840   -2.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -1.6453   -2.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -0.5865   -3.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990   -0.3954   -4.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.4709   -2.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    1.7644   -2.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    2.6543   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    4.0118   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    4.9926   -2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    4.5910   -3.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    4.3624   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    5.7464   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    3.1844   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    2.2587   -0.7259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    0.4231   -0.5674 Fe  0  0  0  0  0  4  0  0  0  0  0  0
   -0.7363   -0.5652    0.9731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -1.3331    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -2.0149    2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -2.7183    2.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.0428    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -2.9395    3.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -4.3065    2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089   -5.3186    3.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -5.9214    4.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -5.1024    3.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -1.3570    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -1.3132    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -0.3503    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    0.4949   -0.5888 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.1406    1.7734   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    2.9630   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    1.3902   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    2.3334   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.0889    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -0.7724   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085   -1.1736    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -1.9367    2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -3.1885    2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -1.3988    3.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -1.6889   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -1.2992   -1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -0.3906   -1.8815 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.4825   -4.5767   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -3.9730   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958   -2.6337   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    0.2188   -4.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -1.3790   -5.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    0.1032   -5.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    2.2145   -3.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    5.4070   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    5.3209   -4.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322    4.0736   -4.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    6.4154   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    6.2062    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    5.7920   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -2.6183    4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -2.2438    2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -3.7864    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -3.0331    4.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -2.5411    3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -4.6821    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -4.2064    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -4.7004    4.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -2.2857    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    3.7993    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    3.1962   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    2.7074    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171    1.8632   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -0.2670   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -1.7277   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901   -1.8195    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865   -0.3122    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -0.5577    3.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -2.2470    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 18 41  2  0
 41 42  1  0
 42 43  2  0
 42  3  1  0
 43  6  1  0
 15  8  1  0
 30 16  1  0
 32 14  1  0
 43 16  1  0
 27 17  1  0
 35 29  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  7 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 26 64  1  0
 28 65  1  0
 32 66  1  0
 34 67  1  0
 34 68  1  0
 34 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 37 73  1  0
 40 74  1  0
 41 75  1  0
M  CHG  3  16  -2  30   1  43   1
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -3.078   1.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.325   3.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   3.896   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.364   3.117   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.117   1.325   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.896   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.117  -1.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.364  -3.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.896   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.325  -3.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.078  -1.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.857   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.597   1.597   0.000  0.00  0.00           N+1
HETATM   14  N   UNK     0       1.597  -1.597   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -1.558  -1.597   0.000  0.00  0.00           N+1
HETATM   16  C   UNK     0      -3.779   2.727   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.266   3.126   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.727   3.818   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.126   5.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.857  -2.727   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.344  -3.126   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.779  -2.727   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.266  -3.126   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.688   3.818   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.087   5.305   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.574   5.704   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.857   2.727   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.344   3.126   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.743   4.613   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.688  -3.818   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.087  -5.305   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.574  -5.704   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.727  -3.818   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.126  -5.305   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.613  -5.704   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.460  -7.590   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.973  -7.192   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.884  -8.281   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.923  -8.281   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.012  -7.192   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.499  -7.590   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      -1.558   1.597   0.000  0.00  0.00           N+0
HETATM   43 Fe   UNK     0       0.000   0.000   0.000  0.00  0.00          Fe-2
CONECT    1   42   16   12                                                  
CONECT    2    3   42   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3   13   18                                                  
CONECT    5    6   13   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6   14   20                                                  
CONECT    8    9   33   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   15   30                                                  
CONECT   11   12   15   22                                                  
CONECT   12    1   11                                                       
CONECT   13    4    5   43                                                  
CONECT   14    7    8   43                                                  
CONECT   15   10   11   43                                                  
CONECT   16    1   24   17                                                  
CONECT   17   16                                                            
CONECT   18    4   27   19                                                  
CONECT   19   18                                                            
CONECT   20    7   33   21                                                  
CONECT   21   20                                                            
CONECT   22   11   30   23                                                  
CONECT   23   22                                                            
CONECT   24    2   16   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27    5   18   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   10   22   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   37                                                       
CONECT   33    8   20   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   40                                                       
CONECT   36   37                                                            
CONECT   37   32   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   35   39   41                                                  
CONECT   41   40                                                            
CONECT   42    1    2   43                                                  
CONECT   43   13   14   15   42                                             
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

COMPND    HMDB0003178
HETATM    1  C1  UNL     1      -3.801  -3.748  -2.090  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.782  -2.784  -2.995  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.863  -1.645  -2.800  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.728  -0.586  -3.633  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.499  -0.395  -4.906  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.080   0.471  -2.812  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.130   1.764  -2.840  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.405   2.654  -1.925  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.638   4.012  -1.617  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.258   4.993  -2.543  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.382   4.591  -3.816  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.577   4.362  -0.747  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.066   5.746  -0.551  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.126   3.184  -0.451  1.00  0.00           C  
HETATM   15  N1  UNL     1      -0.832   2.259  -0.726  1.00  0.00           N  
HETATM   16 FE1  UNL     1      -0.350   0.423  -0.567  1.00  0.00          FE2-
HETATM   17  N2  UNL     1      -0.736  -0.565   0.973  1.00  0.00           N  
HETATM   18  C15 UNL     1      -1.865  -1.333   0.931  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.716  -2.015   2.160  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.802  -2.718   2.918  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.357  -2.043   2.463  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.347  -2.939   3.436  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.429  -4.306   2.744  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.109  -5.319   3.585  1.00  0.00           C  
HETATM   25  O1  UNL     1       0.485  -5.921   4.518  1.00  0.00           O  
HETATM   26  O2  UNL     1       2.480  -5.102   3.826  1.00  0.00           O  
HETATM   27  C22 UNL     1       0.282  -1.357   1.431  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.564  -1.313   1.118  1.00  0.00           C  
HETATM   29  C24 UNL     1       2.125  -0.350   0.177  1.00  0.00           C  
HETATM   30  N3  UNL     1       1.514   0.495  -0.589  1.00  0.00           N1+
HETATM   31  C25 UNL     1       2.141   1.773  -0.411  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.568   2.963  -0.346  1.00  0.00           C  
HETATM   33  C27 UNL     1       3.541   1.390  -0.244  1.00  0.00           C  
HETATM   34  C28 UNL     1       4.712   2.333  -0.221  1.00  0.00           C  
HETATM   35  C29 UNL     1       3.547   0.089   0.120  1.00  0.00           C  
HETATM   36  C30 UNL     1       4.746  -0.772  -0.028  1.00  0.00           C  
HETATM   37  C31 UNL     1       5.409  -1.174   1.243  1.00  0.00           C  
HETATM   38  C32 UNL     1       4.629  -1.937   2.199  1.00  0.00           C  
HETATM   39  O3  UNL     1       4.513  -3.189   2.013  1.00  0.00           O  
HETATM   40  O4  UNL     1       4.134  -1.399   3.401  1.00  0.00           O  
HETATM   41  C33 UNL     1      -2.572  -1.689  -0.130  1.00  0.00           C  
HETATM   42  C34 UNL     1      -2.244  -1.299  -1.495  1.00  0.00           C  
HETATM   43  N4  UNL     1      -1.374  -0.391  -1.881  1.00  0.00           N1+
HETATM   44  H1  UNL     1      -4.482  -4.577  -2.251  1.00  0.00           H  
HETATM   45  H2  UNL     1      -2.926  -3.973  -1.502  1.00  0.00           H  
HETATM   46  H3  UNL     1      -4.596  -2.634  -3.682  1.00  0.00           H  
HETATM   47  H4  UNL     1      -4.378   0.219  -4.626  1.00  0.00           H  
HETATM   48  H5  UNL     1      -3.868  -1.379  -5.207  1.00  0.00           H  
HETATM   49  H6  UNL     1      -2.865   0.103  -5.662  1.00  0.00           H  
HETATM   50  H7  UNL     1      -2.812   2.214  -3.582  1.00  0.00           H  
HETATM   51  H8  UNL     1      -3.198   5.407  -2.143  1.00  0.00           H  
HETATM   52  H9  UNL     1      -2.843   5.321  -4.502  1.00  0.00           H  
HETATM   53  H10 UNL     1      -1.532   4.074  -4.291  1.00  0.00           H  
HETATM   54  H11 UNL     1      -0.398   6.415  -1.394  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.464   6.206   0.386  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.037   5.792  -0.550  1.00  0.00           H  
HETATM   57  H14 UNL     1      -2.574  -2.618   4.017  1.00  0.00           H  
HETATM   58  H15 UNL     1      -3.770  -2.244   2.701  1.00  0.00           H  
HETATM   59  H16 UNL     1      -2.831  -3.786   2.610  1.00  0.00           H  
HETATM   60  H17 UNL     1      -0.284  -3.033   4.338  1.00  0.00           H  
HETATM   61  H18 UNL     1       1.337  -2.541   3.651  1.00  0.00           H  
HETATM   62  H19 UNL     1      -0.614  -4.682   2.539  1.00  0.00           H  
HETATM   63  H20 UNL     1       0.886  -4.206   1.744  1.00  0.00           H  
HETATM   64  H21 UNL     1       2.696  -4.700   4.747  1.00  0.00           H  
HETATM   65  H22 UNL     1       2.113  -2.286   1.051  1.00  0.00           H  
HETATM   66  H23 UNL     1       2.129   3.799   0.109  1.00  0.00           H  
HETATM   67  H24 UNL     1       4.450   3.196  -0.852  1.00  0.00           H  
HETATM   68  H25 UNL     1       4.800   2.707   0.814  1.00  0.00           H  
HETATM   69  H26 UNL     1       5.617   1.863  -0.626  1.00  0.00           H  
HETATM   70  H27 UNL     1       5.508  -0.267  -0.682  1.00  0.00           H  
HETATM   71  H28 UNL     1       4.535  -1.728  -0.581  1.00  0.00           H  
HETATM   72  H29 UNL     1       6.290  -1.819   0.937  1.00  0.00           H  
HETATM   73  H30 UNL     1       5.886  -0.312   1.762  1.00  0.00           H  
HETATM   74  H31 UNL     1       3.541  -0.558   3.360  1.00  0.00           H  
HETATM   75  H32 UNL     1      -3.488  -2.247   0.068  1.00  0.00           H  
CONECT    1    2    2   44   45
CONECT    2    3   46
CONECT    3    4    4   42
CONECT    4    5    6
CONECT    5   47   48   49
CONECT    6    7    7   43
CONECT    7    8   50
CONECT    8    9    9   15
CONECT    9   10   12
CONECT   10   11   11   51
CONECT   11   52   53
CONECT   12   13   14   14
CONECT   13   54   55   56
CONECT   14   15   32
CONECT   15   16
CONECT   16   17   30   43
CONECT   17   18   27
CONECT   18   19   41   41
CONECT   19   20   21   21
CONECT   20   57   58   59
CONECT   21   22   27
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   25   25   26
CONECT   26   64
CONECT   27   28   28
CONECT   28   29   65
CONECT   29   30   30   35
CONECT   30   31
CONECT   31   32   32   33
CONECT   32   66
CONECT   33   34   35   35
CONECT   34   67   68   69
CONECT   35   36
CONECT   36   37   70   71
CONECT   37   38   72   73
CONECT   38   39   39   40
CONECT   40   74
CONECT   41   42   75
CONECT   42   43   43
END

HMDB0003178
     RDKit          3D
Heme
 75 82  0  0  0  0  0  0  0  0999 V2000
   -3.8012   -3.7483   -2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.7840   -2.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -1.6453   -2.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -0.5865   -3.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990   -0.3954   -4.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.4709   -2.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297    1.7644   -2.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    2.6543   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    4.0118   -1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    4.9926   -2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    4.5910   -3.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    4.3624   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    5.7464   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258    3.1844   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    2.2587   -0.7259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    0.4231   -0.5674 Fe  0  0  0  0  0  4  0  0  0  0  0  0
   -0.7363   -0.5652    0.9731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -1.3331    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -2.0149    2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -2.7183    2.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.0428    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -2.9395    3.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -4.3065    2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089   -5.3186    3.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -5.9214    4.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -5.1024    3.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -1.3570    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -1.3132    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -0.3503    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    0.4949   -0.5888 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.1406    1.7734   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    2.9630   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    1.3902   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    2.3334   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    0.0889    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -0.7724   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4085   -1.1736    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289   -1.9367    2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -3.1885    2.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -1.3988    3.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -1.6889   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -1.2992   -1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3739   -0.3906   -1.8815 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.4825   -4.5767   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -3.9730   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958   -2.6337   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    0.2188   -4.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -1.3790   -5.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    0.1032   -5.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    2.2145   -3.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    5.4070   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    5.3209   -4.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322    4.0736   -4.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    6.4154   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    6.2062    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    5.7920   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742   -2.6183    4.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7703   -2.2438    2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -3.7864    2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -3.0331    4.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -2.5411    3.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -4.6821    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -4.2064    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -4.7004    4.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -2.2857    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    3.7993    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    3.1962   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    2.7074    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171    1.8632   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -0.2670   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345   -1.7277   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901   -1.8195    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865   -0.3122    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -0.5577    3.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -2.2470    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 21 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 18 41  2  0
 41 42  1  0
 42 43  2  0
 42  3  1  0
 43  6  1  0
 15  8  1  0
 30 16  1  0
 32 14  1  0
 43 16  1  0
 27 17  1  0
 35 29  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  7 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 26 64  1  0
 28 65  1  0
 32 66  1  0
 34 67  1  0
 34 68  1  0
 34 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 37 73  1  0
 40 74  1  0
 41 75  1  0
M  CHG  3  16  -2  30   1  43   1
M  END

Synonyms

Value	Source
[3,7,12,17-Tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(II)	ChEBI
[Fe(ppix)]	ChEBI
Fe(ppix)	ChEBI
Ferroprotoheme	ChEBI
Ferroprotoporphyrin IX	ChEBI
Ferrous protoheme	ChEBI
Ferrous protoheme IX	ChEBI
Haem	ChEBI
Iron(II) protoporphyrin IX	ChEBI
Protoferroheme	ChEBI
Protoheme	ChEBI
Heme b	Kegg
Protoheme IX	Kegg
Heme	ChEBI

Molecular Formula

C₃₄H₃₂FeN₄O₄

Average Mass

616.487

Monoisotopic Mass

616.177297665

IUPAC Name

4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)-1,1-diuide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N+]7[Fe--]4(N2C1=C8)N56)C(C)=C3CCC(O)=O

InChI Identifier

InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

InChI Key

KABFMIBPWCXCRK-RGGAHWMASA-L

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	-1	ALOGPS
logP	2.19	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.35	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.77 m³·mol⁻¹	ChemAxon
Polarizability	69.44 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Heme,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-066r-0000095000-501c4a776d38d61ab89a	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gi4-0000092000-64c21d0a0f8daa069fb9	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03gs-4000590000-15136ce22e51bdc57377	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000049000-69ee302652cebc40f13b	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00r2-1000091000-d178bb83079a203a48dc	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1000090000-f6e437751fbc08f12d1f	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-0000059000-0ab427d87ba10992d498	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000098000-650f7d2f023028ff2319	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06fr-0000090000-2dff1da74eb12a246237	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-0000079000-990502ea40621d9cad46	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05ns-0000091000-3547d5c809ccf8987200	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0cdr-0000092000-e55d1ab39076367d5b9e	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Mitochondria

Biospecimen Locations

Epidermis
Feces
Placenta
Saliva

Tissue Locations

Epidermis
Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191693	5-aminolevulinate synthase, erythroid-specific, mitochondrial	Unknown	P22557	Homo sapiens
MMDBp0191698	5-aminolevulinate synthase, nonspecific, mitochondrial	Unknown	P13196	Homo sapiens
MMDBp0191792	Succinate dehydrogenase cytochrome b560 subunit, mitochondrial	Unknown	Q99643	Homo sapiens
MMDBp0191797	Aldehyde oxidase	Unknown	Q06278	Homo sapiens
MMDBp0191822	Heme oxygenase 2	Unknown	P30519	Homo sapiens
MMDBp0191850	Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial	Unknown	O14521	Homo sapiens
MMDBp0191854	NADPH--cytochrome P450 reductase	Unknown	P16435	Homo sapiens
MMDBp0191869	Heme oxygenase 1	Unknown	P09601	Homo sapiens
MMDBp0191920	Uroporphyrinogen decarboxylase	Unknown	P06132	Homo sapiens
MMDBp0191921	Coproporphyrinogen-III oxidase, mitochondrial	Unknown	P36551	Homo sapiens
MMDBp0191935	Lanosterol 14-alpha demethylase	Unknown	Q16850	Homo sapiens
MMDBp0191946	Thyroid peroxidase	Unknown	P07202	Homo sapiens
MMDBp0191949	Lactoperoxidase	Unknown	P22079	Homo sapiens
MMDBp0191952	Myeloperoxidase	Unknown	P05164	Homo sapiens
MMDBp0191955	Eosinophil peroxidase	Unknown	P11678	Homo sapiens
MMDBp0192025	Uroporphyrinogen-III synthase	Unknown	P10746	Homo sapiens
MMDBp0192026	Porphobilinogen deaminase	Unknown	P08397	Homo sapiens
MMDBp0192068	Cytochrome P450 4A11	Unknown	Q02928	Homo sapiens
MMDBp0192103	Indoleamine 2,3-dioxygenase 1	Unknown	P14902	Homo sapiens
MMDBp0192107	Cytochrome P450 11B1, mitochondrial	Unknown	P15538	Homo sapiens
MMDBp0192158	Cholesterol 7-alpha-monooxygenase	Unknown	P22680	Homo sapiens
MMDBp0192339	Biliverdin reductase A	Unknown	P53004	Homo sapiens
MMDBp0192340	Flavin reductase (NADPH)	Unknown	P30043	Homo sapiens
MMDBp0192362	Cholesterol side-chain cleavage enzyme, mitochondrial	Unknown	P05108	Homo sapiens
MMDBp0192399	Cystathionine beta-synthase	Unknown	P35520	Homo sapiens
MMDBp0192544	Nitric oxide synthase, inducible	Unknown	P35228	Homo sapiens
MMDBp0192546	Nitric oxide synthase, brain	Unknown	P29475	Homo sapiens
MMDBp0192547	Nitric oxide synthase, endothelial	Unknown	P29474	Homo sapiens
MMDBp0192583	Succinyl-CoA ligase [ADP-forming] subunit beta, mitochondrial	Unknown	Q9P2R7	Homo sapiens
MMDBp0192587	Prostaglandin G/H synthase 2	Unknown	P35354	Homo sapiens
MMDBp0192588	Prostaglandin G/H synthase 1	Unknown	P23219	Homo sapiens
MMDBp0192598	Cytochrome b-c1 complex subunit 9	Unknown	Q9UDW1	Homo sapiens
MMDBp0192601	Cytochrome b	Unknown	P00156	Homo sapiens
MMDBp0192603	Cytochrome c1, heme protein, mitochondrial	Unknown	P08574	Homo sapiens
MMDBp0192604	Cytochrome b-c1 complex subunit 6, mitochondrial	Unknown	P07919	Homo sapiens
MMDBp0192625	Leukotriene-B(4) omega-hydroxylase 1	Unknown	P78329	Homo sapiens
MMDBp0192626	Leukotriene-B(4) omega-hydroxylase 2	Unknown	Q08477	Homo sapiens
MMDBp0192630	Cytochrome P450 3A4	Unknown	P08684	Homo sapiens
MMDBp0192632	Protoporphyrinogen oxidase	Unknown	P50336	Homo sapiens
MMDBp0192647	Cytochrome P450 2C9	Unknown	P11712	Homo sapiens
MMDBp0192648	Sterol 26-hydroxylase, mitochondrial	Unknown	Q02318	Homo sapiens
MMDBp0192649	Cytochrome P450 2C19	Unknown	P33261	Homo sapiens
MMDBp0192652	25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial	Unknown	O15528	Homo sapiens
MMDBp0192653	Steroid 17-alpha-hydroxylase/17,20 lyase	Unknown	P05093	Homo sapiens
MMDBp0192666	Sulfite oxidase, mitochondrial	Unknown	P51687	Homo sapiens
MMDBp0192667	Ferrochelatase, mitochondrial	Unknown	P22830	Homo sapiens
MMDBp0192669	Delta-aminolevulinic acid dehydratase	Unknown	P13716	Homo sapiens
MMDBp0192673	Guanylate cyclase soluble subunit beta-1	Unknown	Q02153	Homo sapiens
MMDBp0192683	Guanylate cyclase soluble subunit beta-2	Unknown	O75343	Homo sapiens
MMDBp0192733	Prostacyclin synthase	Unknown	Q16647	Homo sapiens
MMDBp0193099	Cytochrome P450 2E1	Unknown	P05181	Homo sapiens
MMDBp0193100	Cytochrome P450 4F11	Unknown	Q9HBI6	Homo sapiens
MMDBp0193101	Cytochrome P450 3A43	Unknown	Q9HB55	Homo sapiens
MMDBp0193102	Cytochrome P450 1B1	Unknown	Q16678	Homo sapiens
MMDBp0193103	Cytochrome P450 2D6	Unknown	P10635	Homo sapiens
MMDBp0193104	Cytochrome P450 2C18	Unknown	P33260	Homo sapiens
MMDBp0193105	Cytochrome P450 4F12	Unknown	Q9HCS2	Homo sapiens
MMDBp0193106	Cytochrome P450 2F1	Unknown	P24903	Homo sapiens
MMDBp0193107	Cytochrome P450 4X1	Unknown	Q8N118	Homo sapiens
MMDBp0193108	Cytochrome P450 2B6	Unknown	P20813	Homo sapiens
MMDBp0193109	Cytochrome P450 3A5	Unknown	P20815	Homo sapiens
MMDBp0193110	Cytochrome P450 1A1	Unknown	P04798	Homo sapiens
MMDBp0193111	Cytochrome P450 2A13	Unknown	Q16696	Homo sapiens
MMDBp0193112	Cytochrome P450 3A7	Unknown	P24462	Homo sapiens
MMDBp0193113	Cytochrome P450 4B1	Unknown	P13584	Homo sapiens
MMDBp0193114	Cytochrome P450 4Z1	Unknown	Q86W10	Homo sapiens
MMDBp0193115	Cytochrome P450 1A2	Unknown	P05177	Homo sapiens
MMDBp0193116	Cytochrome P450 19A1	Unknown	P11511	Homo sapiens
MMDBp0193117	Cytochrome P450 2C8	Unknown	P10632	Homo sapiens
MMDBp0193118	Cytochrome P450 2S1	Unknown	Q96SQ9	Homo sapiens
MMDBp0193119	Cytochrome P450 4F8	Unknown	P98187	Homo sapiens
MMDBp0193120	Cytochrome P450 2J2	Unknown	P51589	Homo sapiens
MMDBp0193121	Cytochrome P450 2A7	Unknown	P20853	Homo sapiens
MMDBp0193122	Cytochrome P450 2A6	Unknown	P11509	Homo sapiens
MMDBp0193136	Catalase	Unknown	P04040	Homo sapiens
MMDBp0193137	Thromboxane-A synthase	Unknown	P24557	Homo sapiens
MMDBp0193168	Hemoglobin subunit beta	Unknown	P68871	Homo sapiens
MMDBp0193169	Hemoglobin subunit alpha	Unknown	P69905	Homo sapiens
MMDBp0193170	Hemoglobin subunit gamma-1	Unknown	P69891	Homo sapiens
MMDBp0193171	Hemopexin	Unknown	P02790	Homo sapiens
MMDBp0193172	25-hydroxycholesterol 7-alpha-hydroxylase	Unknown	O75881	Homo sapiens
MMDBp0193173	Cytochrome c oxidase subunit 1	Unknown	P00395	Homo sapiens
MMDBp0193174	Protoheme IX farnesyltransferase, mitochondrial	Unknown	Q12887	Homo sapiens
MMDBp0193191	Hereditary hemochromatosis protein	Unknown	Q30201	Homo sapiens
MMDBp0193197	Protein AMBP	Unknown	P02760	Homo sapiens
MMDBp0193234	Calcium-activated potassium channel subunit alpha-1	Unknown	Q12791	Homo sapiens
MMDBp0193241	Cytochrome b561 domain-containing protein 2	Unknown	O14569	Homo sapiens
MMDBp0193242	Cytochrome b561	Unknown	P49447	Homo sapiens
MMDBp0193243	Cytochrome c	Unknown	P99999	Homo sapiens
MMDBp0193244	Cytochrome b-245 heavy chain	Unknown	P04839	Homo sapiens
MMDBp0193245	Cytochrome c-type heme lyase	Unknown	P53701	Homo sapiens
MMDBp0193270	1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial	Unknown	Q07973	Homo sapiens
MMDBp0193306	PR domain zinc finger protein 2	Unknown	Q13029	Homo sapiens
MMDBp0193324	Cytochrome P450 26A1	Unknown	O43174	Homo sapiens
MMDBp0193409	Serotransferrin	Unknown	P02787	Homo sapiens
MMDBp0193493	Feline leukemia virus subgroup C receptor-related protein 1	Unknown	Q9Y5Y0	Homo sapiens
MMDBp0193513	Myoglobin	Unknown	P02144	Homo sapiens
MMDBp0193567	Transcription factor NF-E2 45 kDa subunit	Unknown	Q16621	Homo sapiens
MMDBp0193600	Cytochrome b-245 light chain	Unknown	P13498	Homo sapiens
MMDBp0193627	Fatty acid desaturase 1	Unknown	O60427	Homo sapiens
MMDBp0193637	Vitamin D 25-hydroxylase	Unknown	Q6VVX0	Homo sapiens
MMDBp0193649	Translocator protein	Unknown	P30536	Homo sapiens
MMDBp0193652	Histidine-rich glycoprotein	Unknown	P04196	Homo sapiens
MMDBp0193657	Hemoglobin subunit gamma-2	Unknown	P69892	Homo sapiens
MMDBp0193685	Cytochrome b5	Unknown	P00167	Homo sapiens
MMDBp0193720	Frataxin, mitochondrial	Unknown	Q16595	Homo sapiens
MMDBp0193790	Proton-coupled folate transporter	Transporter	Q96NT5	Homo sapiens
MMDBp0193795	Cytochrome b reductase 1	Unknown	Q53TN4	Homo sapiens
MMDBp0193820	Cytochrome c oxidase subunit 5A, mitochondrial	Unknown	P20674	Homo sapiens
MMDBp0193876	Fatty acid desaturase 2	Unknown	O95864	Homo sapiens
MMDBp0193989	Cholesterol 24-hydroxylase	Unknown	Q9Y6A2	Homo sapiens
MMDBp0194019	24-hydroxycholesterol 7-alpha-hydroxylase	Unknown	Q9NYL5	Homo sapiens
MMDBp0194026	7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase	Unknown	Q9UNU6	Homo sapiens
MMDBp0194064	Cytochrome b5 reductase 4	Unknown	Q7L1T6	Homo sapiens
MMDBp0194070	Cytochrome P450 4A22	Unknown	Q5TCH4	Homo sapiens
MMDBp0194191	Indoleamine 2,3-dioxygenase 2	Unknown	Q6ZQW0	Homo sapiens
MMDBp0194192	Cytochrome P450, family 1, subfamily A, polypeptide 1	Enzyme	A0N0X8	Homo sapiens
MMDBp0194248	Scavenger receptor cysteine-rich type 1 protein M130	Unknown	Q86VB7	Homo sapiens
MMDBp0194617	NADPH oxidase 5	Unknown	Q96PH1	Homo sapiens
MMDBp0194730	Peroxidasin homolog	Unknown	Q92626	Homo sapiens
MMDBp0194731	Peroxidasin-like protein	Unknown	A1KZ92	Homo sapiens
MMDBp0195029	Metalloreductase STEAP3	Unknown	Q658P3	Homo sapiens
MMDBp0195050	NADPH oxidase 1	Unknown	Q9Y5S8	Homo sapiens
MMDBp0195051	NADPH oxidase 4	Unknown	Q9NPH5	Homo sapiens
MMDBp0195063	Metalloreductase STEAP1	Unknown	Q9UHE8	Homo sapiens
MMDBp0195064	Metalloreductase STEAP2	Unknown	Q8NFT2	Homo sapiens
MMDBp0195065	Metalloreductase STEAP4	Unknown	Q687X5	Homo sapiens
MMDBp0195393	ATP-binding cassette sub-family B member 6, mitochondrial	Unknown	Q9NP58	Homo sapiens
MMDBp0195394	ATP-binding cassette sub-family B member 7, mitochondrial	Unknown	O75027	Homo sapiens
MMDBp0195395	ATP-binding cassette sub-family B member 10, mitochondrial	Unknown	Q9NRK6	Homo sapiens
MMDBp0195396	Cytochrome P450 27C1	Unknown	Q4G0S4	Homo sapiens
MMDBp0195397	Cytochrome b561 domain-containing protein 1	Unknown	Q8N8Q1	Homo sapiens
MMDBp0195398	Cytochrome b5 domain-containing protein 1	Unknown	Q6P9G0	Homo sapiens
MMDBp0195399	Neuferricin	Unknown	Q8WUJ1	Homo sapiens
MMDBp0195400	Hsp90 co-chaperone Cdc37	Unknown	Q16543	Homo sapiens
MMDBp0195401	Cytochrome c oxidase assembly protein COX15 homolog	Unknown	Q7KZN9	Homo sapiens
MMDBp0195402	Cytochrome P450 20A1	Unknown	Q6UW02	Homo sapiens
MMDBp0195403	Cytochrome P450 26B1	Unknown	Q9NR63	Homo sapiens
MMDBp0195404	Cytochrome P450 26C1	Unknown	Q6V0L0	Homo sapiens
MMDBp0195405	Cytochrome P450 2U1	Unknown	Q7Z449	Homo sapiens
MMDBp0195406	Cytochrome P450 2W1	Unknown	Q8TAV3	Homo sapiens
MMDBp0195407	Cytochrome P450 4F22	Unknown	Q6NT55	Homo sapiens
MMDBp0195408	Cytochrome P450 4V2	Unknown	Q6ZWL3	Homo sapiens
MMDBp0195409	Cytochrome b5 type B	Unknown	O43169	Homo sapiens
MMDBp0195410	Cytoglobin	Unknown	Q8WWM9	Homo sapiens
MMDBp0195411	Eukaryotic translation initiation factor 2-alpha kinase 1	Unknown	Q9BQI3	Homo sapiens
MMDBp0195412	Fatty acid 2-hydroxylase	Unknown	Q7L5A8	Homo sapiens
MMDBp0195413	Fatty acid desaturase 2-like protein	Unknown	A8MWK0	Homo sapiens
MMDBp0195414	Fatty acid desaturase 3	Unknown	Q9Y5Q0	Homo sapiens
MMDBp0195415	Ferric-chelate reductase 1	Unknown	Q6ZNA5	Homo sapiens
MMDBp0195416	Hemoglobin subunit theta-1	Unknown	P09105	Homo sapiens
MMDBp0195417	Hemoglobin subunit zeta	Unknown	P02008	Homo sapiens
MMDBp0195418	Hemoglobin subunit delta	Unknown	P02042	Homo sapiens
MMDBp0195419	Hemoglobin subunit epsilon	Unknown	P02100	Homo sapiens
MMDBp0195420	Hemoglobin subunit mu	Unknown	Q6B0K9	Homo sapiens
MMDBp0195421	Heme-binding protein 1	Unknown	Q9NRV9	Homo sapiens
MMDBp0195422	Heme-binding protein 2	Unknown	Q9Y5Z4	Homo sapiens
MMDBp0195423	E3 ubiquitin-protein ligase HERC2	Unknown	O95714	Homo sapiens
MMDBp0195424	Heme transporter HRG1	Unknown	Q6P1K1	Homo sapiens
MMDBp0195425	Mitoferrin-1	Unknown	Q9NYZ2	Homo sapiens
MMDBp0195426	Mitoferrin-2	Unknown	Q96A46	Homo sapiens
MMDBp0195427	Neudesin	Unknown	Q9UMX5	Homo sapiens
MMDBp0195428	Nuclear factor erythroid 2-related factor 1	Unknown	Q14494	Homo sapiens
MMDBp0195429	Neuroglobin	Unknown	Q9NPG2	Homo sapiens
MMDBp0195430	Nuclear respiratory factor 1	Unknown	Q16656	Homo sapiens
MMDBp0195431	Membrane-associated progesterone receptor component 1	Unknown	O00264	Homo sapiens
MMDBp0195432	Membrane-associated progesterone receptor component 2	Unknown	O15173	Homo sapiens
MMDBp0195433	Radical S-adenosyl methionine domain-containing protein 2	Unknown	Q8WXG1	Homo sapiens
MMDBp0195936	Cytochrome P450, family 21, subfamily A, polypeptide 2	Enzyme	Q08AG9	Homo sapiens
MMDBp0196019	Cytochrome P450 2D6	Enzyme	Q6NWU0	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites
Bacteria	Proteobacteria	396	Cattle ; Human ; Human feces; Pig ; Chicken ; Human sputum; Human subgingival plaque; Sheep ; Lion ; American dog tick ; Rat ; Turkey ; Dog ; River trout
Bacteria	Firmicutes	59	Human feces; Human ; Catfish ; Cattle
Bacteria	Actinobacteria	49	Human ; Human feces; Cattle
Bacteria	Cyanobacteria	34	Human
Bacteria	nah	1
Bacteria	Acidobacteria	3
Bacteria	Aquificae	2
Bacteria	Chlamydiae	10	Human ; Sheep ; Cat
Bacteria	Deinococcus-thermus	4
Bacteria	Chloroflexi	4
Bacteria	Spirochaetes	7	Human
Bacteria	Verrucomicrobia	1
Bacteria	Bacteroidetes	7	Human ; Human feces
Bacteria	Planctomycetes	1
Archaea/Archaea	Euryarchaeota	10
Eukaryota/Fungi	Ascomycota	16	Human feces; Human supragingival plaque
Eukaryota/Fungi	Basidiomycota	1
Archaea/Archaea	Crenarchaeota	18
Archaea/Archaea	Korarchaeota	1
Archaea	Crenarchaeota	1
Archaea/Archaea	Thaumarchaeota	1

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Epidermis	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	25037050

External Links

HMDB ID

HMDB0003178

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031136

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C00032

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Heme

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

17627

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Zhang JP, Normark S: Induction of gene expression in Escherichia coli after pilus-mediated adherence. Science. 1996 Aug 30;273(5279):1234-6. doi: 10.1126/science.273.5279.1234. [PubMed:8703059 ]
Taylor TD, Litt M, Kramer P, Pandolfo M, Angelini L, Nardocci N, Davis S, Pineda M, Hattori H, Flett PJ, Cilio MR, Bertini E, Hayflick SJ: Homozygosity mapping of Hallervorden-Spatz syndrome to chromosome 20p12.3-p13. Nat Genet. 1996 Dec;14(4):479-81. doi: 10.1038/ng1296-479. [PubMed:8944032 ]
Kuhnel A, Gross U, Doss MO: Hereditary coproporphyria in Germany: clinical-biochemical studies in 53 patients. Clin Biochem. 2000 Aug;33(6):465-73. doi: 10.1016/s0009-9120(00)00159-4. [PubMed:11074238 ]
Walczyk T, von Blanckenburg F: Natural iron isotope variations in human blood. Science. 2002 Mar 15;295(5562):2065-6. doi: 10.1126/science.1069389. [PubMed:11896276 ]
Allhorn M, Lundqvist K, Schmidtchen A, Akerstrom B: Heme-scavenging role of alpha1-microglobulin in chronic ulcers. J Invest Dermatol. 2003 Sep;121(3):640-6. doi: 10.1046/j.1523-1747.2003.12409.x. [PubMed:12925227 ]
Park KK, Park JH, Jung YJ, Chung WY: Inhibitory effects of chlorophyllin, hemin and tetrakis(4-benzoic acid)porphyrin on oxidative DNA damage and mouse skin inflammation induced by 12-O-tetradecanoylphorbol-13-acetate as a possible anti-tumor promoting mechanism. Mutat Res. 2003 Dec 9;542(1-2):89-97. doi: 10.1016/j.mrgentox.2003.09.001. [PubMed:14644357 ]
Ono F, Sharma BK, Smith CC, Burnett JW, Aurelian L: CD34+ cells in the peripheral blood transport herpes simplex virus DNA fragments to the skin of patients with erythema multiforme (HAEM). J Invest Dermatol. 2005 Jun;124(6):1215-24. doi: 10.1111/j.0022-202X.2005.23712.x. [PubMed:15955097 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for heme b (MMDBc0054502)

MOL for #<Metabolite:0x00007fdb712e8ca0>

3D MOL for #<Metabolite:0x00007fdb712e8ca0>

3D SDF for #<Metabolite:0x00007fdb712e8ca0>

3D-SDF for #<Metabolite:0x00007fdb712e8ca0>

PDB for #<Metabolite:0x00007fdb712e8ca0>

3D PDB for #<Metabolite:0x00007fdb712e8ca0>

SMILES for #<Metabolite:0x00007fdb712e8ca0>

INCHI for #<Metabolite:0x00007fdb712e8ca0>

Structure for #<Metabolite:0x00007fdb712e8ca0>

3D Structure for #<Metabolite:0x00007fdb712e8ca0>