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

2022-08-27 02:00:57 UTC

MiMeDB 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

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

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)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

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

Proteins

#<MetaboliteProteinLink:0x00007f459826eaf0>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites
	Proteobacteria	395	Cattle ; Human ; Chicken ; Human Feces; Pig ; Sheep ; Lion ; American dog tick ; Rat ; Turkey ; Dog
	Firmicutes	59	Human Feces; Human ; Catfish ; Cattle
	Actinobacteria	49	Human ; Cattle ; Human Feces
	Cyanobacteria	34	Human
		1
	Acidobacteria	3
	Aquificae	2
	Chlamydiae	10	Human ; Cat
	Deinococcus-Thermus	4
	Chloroflexi	4
	Spirochaetes	7	Human
	Verrucomicrobia	1
	Bacteroidetes	7	Human
	Planctomycetes	1
Archaea	Euryarchaeota	10
Fungi	Ascomycota	16	Human Feces
Fungi	Basidiomycota	1
Archaea	Crenarchaeota	18
Archaea	Korarchaeota	1
	Crenarchaeota	1	Human Feces
Archaea	Thaumarchaeota	1
NULL	Proteobacteria	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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	details
Human Placenta	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371	details
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371	details
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371	details
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371	details
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371	details
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371	details
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371	details
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371	details
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371	details
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Male	Normal	HMDB	22308371	details
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	25037050	details

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)

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