Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (169)transporters (1) Show 170 proteins XML

enzymes (169)transporters (1) Show 170 proteins

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 15:12:38 UTC

Update Date

2020-04-22 23:33:23 UTC

HMDB ID

HMDB0003178

Secondary Accession Numbers

HMDB03178

Metabolite Identification

Common Name

Heme

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>
HMDB0003178

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View NMR Assignments View Stereo Labels

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

Chemical Formula

C₃₄H₃₂FeN₄O₄

Average Molecular Weight

616.487

Monoisotopic Molecular Weight

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

14875-96-8

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

Classification

Not classified

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	233.4	32859911
AllCCS	[M+H-H2O]+	231.9	32859911
AllCCS	[M+NH4]+	234.7	32859911
AllCCS	[M+Na]+	235.0	32859911
AllCCS	[M-H]-	223.0	32859911
AllCCS	[M+Na-2H]-	225.3	32859911
AllCCS	[M+HCOO]-	228.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heme	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	7737.7	Standard polar	33892256
Heme	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	3690.7	Standard non polar	33892256
Heme	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	5030.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Heme,1TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=O)O)C6=[N+]5[Fe-2]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=O)O[Si](C)(C)C)C3=C6	4869.2	Semi standard non polar	33892256
Heme,1TMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=O)O[Si](C)(C)C)C6=[N+]5[Fe-2]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=O)O)C3=C6	4882.0	Semi standard non polar	33892256
Heme,2TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=O)O[Si](C)(C)C)C6=[N+]5[Fe-2]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=O)O[Si](C)(C)C)C3=C6	4794.0	Semi standard non polar	33892256
Heme,1TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=O)O)C6=[N+]5[Fe-2]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3=C6	5039.4	Semi standard non polar	33892256
Heme,1TBDMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe-2]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=O)O)C3=C6	5054.8	Semi standard non polar	33892256
Heme,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe-2]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3=C6	5143.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Heme GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heme GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heme GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heme GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heme GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heme GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heme GC-MS ("Heme,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heme 10V, Positive-QTOF	splash10-066r-0000095000-501c4a776d38d61ab89a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heme 20V, Positive-QTOF	splash10-0gi4-0000092000-64c21d0a0f8daa069fb9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heme 40V, Positive-QTOF	splash10-03gs-4000590000-15136ce22e51bdc57377	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heme 10V, Negative-QTOF	splash10-014i-0000049000-69ee302652cebc40f13b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heme 20V, Negative-QTOF	splash10-00r2-1000091000-d178bb83079a203a48dc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heme 40V, Negative-QTOF	splash10-0a4i-1000090000-f6e437751fbc08f12d1f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heme 10V, Negative-QTOF	splash10-014j-0000059000-0ab427d87ba10992d498	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heme 20V, Negative-QTOF	splash10-014i-0000098000-650f7d2f023028ff2319	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heme 40V, Negative-QTOF	splash10-06fr-0000090000-2dff1da74eb12a246237	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heme 10V, Positive-QTOF	splash10-014j-0000079000-990502ea40621d9cad46	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heme 20V, Positive-QTOF	splash10-05ns-0000091000-3547d5c809ccf8987200	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heme 40V, Positive-QTOF	splash10-0cdr-0000092000-e55d1ab39076367d5b9e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Mitochondria

Biospecimen Locations

Feces
Saliva

Tissue Locations

Epidermis
Placenta

Pathways

Name	SMPDB/PathBank	KEGG
Porphyrin Metabolism
Degradation of Superoxides		Not Available
Ethanol Degradation		Not Available
Disulfiram Action Pathway		Not Available
Sulfur metabolism	Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

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

VMH ID

PHEME

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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. [PubMed:15955097 ]
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. [PubMed:12925227 ]
Walczyk T, von Blanckenburg F: Natural iron isotope variations in human blood. Science. 2002 Mar 15;295(5562):2065-6. [PubMed:11896276 ]
Kuhnel A, Gross U, Doss MO: Hereditary coproporphyria in Germany: clinical-biochemical studies in 53 patients. Clin Biochem. 2000 Aug;33(6):465-73. [PubMed:11074238 ]
Zhang JP, Normark S: Induction of gene expression in Escherichia coli after pilus-mediated adherence. Science. 1996 Aug 30;273(5279):1234-6. [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. [PubMed:8944032 ]
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. [PubMed:14644357 ]
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 ]

Only showing the first 10 proteins. There are 170 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 5-aminolevulinate synthase, erythroid-specific, mitochondrial

General function:: Involved in 5-aminolevulinate synthase activity
Specific function:: Not Available
Gene Name:: ALAS2
Uniprot ID:: P22557
Molecular weight:: 64632.86

Enzyme Details

2. 5-aminolevulinate synthase, nonspecific, mitochondrial

General function:: Involved in 5-aminolevulinate synthase activity
Specific function:: Not Available
Gene Name:: ALAS1
Uniprot ID:: P13196
Molecular weight:: 70580.325

Enzyme Details

3. Succinate dehydrogenase cytochrome b560 subunit, mitochondrial

General function:: Involved in succinate dehydrogenase activity
Specific function:: Membrane-anchoring subunit of succinate dehydrogenase (SDH) that is involved in complex II of the mitochondrial electron transport chain and is responsible for transferring electrons from succinate to ubiquinone (coenzyme Q).
Gene Name:: SDHC
Uniprot ID:: Q99643
Molecular weight:: 16650.185

Enzyme Details

4. Aldehyde oxidase

General function:: Involved in oxidoreductase activity
Specific function:: Not Available
Gene Name:: AOX1
Uniprot ID:: Q06278
Molecular weight:: 147916.735

Enzyme Details

5. Heme oxygenase 2

General function:: Involved in heme oxygenase (decyclizing) activity
Specific function:: Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the activity of heme oxygenase is highest in the spleen, where senescent erythrocytes are sequestrated and destroyed. Heme oxygenase 2 could be implicated in the production of carbon monoxide in brain where it could act as a neurotransmitter.
Gene Name:: HMOX2
Uniprot ID:: P30519
Molecular weight:: 36032.615

Reactions

Heme + AH(2) + Oxygen → Biliverdin + Fe2+ + CO + A + Water	details

Enzyme Details

6. Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial

General function:: Involved in iron ion binding
Specific function:: Membrane-anchoring subunit of succinate dehydrogenase (SDH) that is involved in complex II of the mitochondrial electron transport chain and is responsible for transferring electrons from succinate to ubiquinone (coenzyme Q) (By similarity).
Gene Name:: SDHD
Uniprot ID:: O14521
Molecular weight:: 17042.82

Enzyme Details

7. NADPH--cytochrome P450 reductase

General function:: Involved in oxidoreductase activity
Specific function:: This enzyme is required for electron transfer from NADP to cytochrome P450 in microsomes. It can also provide electron transfer to heme oxygenase and cytochrome B5.
Gene Name:: POR
Uniprot ID:: P16435
Molecular weight:: 77047.575

Enzyme Details

8. Heme oxygenase 1

General function:: Involved in heme oxygenase (decyclizing) activity
Specific function:: Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the activity of heme oxygenase is highest in the spleen, where senescent erythrocytes are sequestrated and destroyed.
Gene Name:: HMOX1
Uniprot ID:: P09601
Molecular weight:: 32818.345

Reactions

Heme + AH(2) + Oxygen → Biliverdin + Fe2+ + CO + A + Water	details

Enzyme Details

9. Uroporphyrinogen decarboxylase

General function:: Involved in uroporphyrinogen decarboxylase activity
Specific function:: Catalyzes the decarboxylation of four acetate groups of uroporphyrinogen-III to yield coproporphyrinogen-III.
Gene Name:: UROD
Uniprot ID:: P06132
Molecular weight:: 40786.58

Enzyme Details

10. Coproporphyrinogen-III oxidase, mitochondrial

General function:: Involved in coproporphyrinogen oxidase activity
Specific function:: Key enzyme in heme biosynthesis. Catalyzes the oxidative decarboxylation of propionic acid side chains of rings A and B of coproporphyrinogen III.
Gene Name:: CPOX
Uniprot ID:: P36551
Molecular weight:: 50151.605

Transporters

Enzyme Details

1. Proton-coupled folate transporter

General function:: Involved in transmembrane transport
Specific function:: Has been shown to act both as an intestinal proton- coupled high-affinity folate transporter and as an intestinal heme transporter which mediates heme uptake from the gut lumen into duodenal epithelial cells. The iron is then released from heme and may be transported into the bloodstream. Dietary heme iron is an important nutritional source of iron. Shows a higher affinity for folate than heme
Gene Name:: SLC46A1
Uniprot ID:: Q96NT5
Molecular weight:: 49770.0

Only showing the first 10 proteins. There are 170 proteins in total.

Show all enzymes and transporters

Showing metabocard for Heme (HMDB0003178)

MOL for HMDB0003178 (Heme)

3D MOL for HMDB0003178 (Heme)

3D SDF for HMDB0003178 (Heme)

3D-SDF for HMDB0003178 (Heme)

PDB for HMDB0003178 (Heme)

3D PDB for HMDB0003178 (Heme)

SMILES for HMDB0003178 (Heme)

INCHI for HMDB0003178 (Heme)

Structure for HMDB0003178 (Heme)

3D Structure for HMDB0003178 (Heme)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Transporters