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Showing metabocard for Heme (HMDB0003178)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (169)transporters (1) Show 170 proteinsXML
enzymes (169)transporters (1) Show 170 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-05-22 15:12:38 UTC
Update Date2020-04-22 23:33:23 UTC
HMDB IDHMDB0003178
Secondary Accession Numbers
  • HMDB03178
Metabolite Identification
Common NameHeme
DescriptionHeme is also known as protoheme or [fe(ppix)]. Not all porphyrins contain iron, but a substantial fraction of porphyrin-containing metalloproteins have heme as their prosthetic subunit; these are known as hemoproteins. Heme is a weakly acidic compound (based on its pKa). Heme exists in all living organisms, ranging from bacteria to humans. In humans, heme is involved in ibuprofen action pathway. Outside of the human body, Heme has been detected, but not quantified in, several different foods, such as tarragons, carobs, wild leeks, breadfruits, and black chokeberries. This could make heme a potential biomarker for the consumption of these foods. It is found free in tissues and as the prosthetic group in many hemeproteins. A heme or Heme is a prosthetic group that consists of an iron atom contained in the center of a large heterocyclic organic ring called a porphyrin. Heme is the color-furnishing portion of hemoglobin.
Structure
Data?1582752265
MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003178 (Heme)


  Mrv1652305171802142D          

 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
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    2.0662    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0765    2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6848   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1 12  1  0  0  0  0
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 43 14  1  0  0  0  0
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 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
Download

3D MOL for HMDB0003178 (Heme)

Download
3D SDF for HMDB0003178 (Heme)

  Mrv1652305171802142D          

 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
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 30 31  1  0  0  0  0
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 32 37  1  0  0  0  0
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 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

$$$$

Download
3D-SDF for HMDB0003178 (Heme)
https://cactus.nci.nih.gov/chemical/structure/CC1=C(CCC(O)=O)C2=CC3=%5BN+%5D4...
 OpenBabel09142113213D
Jmol version 14.31.45  2021-07-21 05:08 EXTRACT: ({0:74})
 75 82  0  0  0  0  0  0  0  0999 V2000
    1.1451    4.2335   -2.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    2.9427   -1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    2.4979   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    3.2304   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    4.0147    0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297    4.7473    1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106    5.5059    2.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    4.6519    0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    1.2470   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    0.0851    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803   -1.1075    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -1.1960    0.7173 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0128   -1.9054    1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -1.5356    2.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -0.6293    2.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -0.1349    3.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -0.1592    4.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031    0.3911    2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799    1.0553    2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3373    0.4804    3.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    0.1613    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900   -0.1479   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513   -0.3890   -1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.7520   -2.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7536   -1.5225   -3.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -0.2599   -3.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -0.3567   -5.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    0.1696   -5.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    0.3745   -2.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -0.1675   -1.4930 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9173   -0.0100    0.0609 Fe  0  6  2  0  0  0  0  0  0  0  0  0
    0.2460    1.2712   -0.5525 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    1.9740   -1.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.5042   -2.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333    0.0476    1.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -2.8692    1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -4.1546    2.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -2.3757    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -3.0258    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -3.8309   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796   -4.4810   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841   -5.2420   -1.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709   -4.3171    0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457    4.7850   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    4.0151   -3.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668    4.8340   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745    2.5123   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    3.9198   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    4.7330    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    3.3255    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325    5.9565    2.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585    0.1078    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -2.1150    3.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212    0.7539    5.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964   -0.2264    4.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125   -1.0227    5.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    2.0093    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0987   -0.4737    3.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2728    0.9669    3.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547   -0.2102   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582   -0.8273   -3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913   -2.0951   -4.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829   -2.2024   -2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -0.8551   -5.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.6681   -5.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    0.0987   -6.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    2.0549   -3.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303   -4.9663    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -4.3780    3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425   -4.0493    3.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -2.2569    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -3.6913    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -4.5998   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -3.1654   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605   -5.6380   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2  3  2  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5  6  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 51  1  0  0  0  0
  9 10  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  2  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 53  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 67  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 40 41  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 75  1  0  0  0  0
M  CHG  3  12   1  30   1  31  -2
M  END
$$$$

Download
PDB for HMDB0003178 (Heme)
HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         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

Download
3D PDB for HMDB0003178 (Heme)
COMPND    https://cactus.nci.nih.gov/chemical/structure/CC1=C(CCC(O)=O)C2=CC3=%5BN+%5D4... 
AUTHOR    GENERATED BY OPEN BABEL 3.1.0
HETATM    1  C   UNL     1       1.145   4.234  -2.433  1.00  0.00           C  
HETATM    2  C   UNL     1       1.095   2.943  -1.657  1.00  0.00           C  
HETATM    3  C   UNL     1       2.032   2.498  -0.736  1.00  0.00           C  
HETATM    4  C   UNL     1       3.276   3.230  -0.303  1.00  0.00           C  
HETATM    5  C   UNL     1       2.986   4.015   0.978  1.00  0.00           C  
HETATM    6  C   UNL     1       4.230   4.747   1.411  1.00  0.00           C  
HETATM    7  O   UNL     1       4.211   5.506   2.518  1.00  0.00           O  
HETATM    8  O   UNL     1       5.244   4.652   0.762  1.00  0.00           O  
HETATM    9  C   UNL     1       1.611   1.247  -0.285  1.00  0.00           C  
HETATM   10  C   UNL     1       2.279   0.085   0.128  1.00  0.00           C  
HETATM   11  C   UNL     1       1.680  -1.107   0.575  1.00  0.00           C  
HETATM   12  N   UNL     1       0.356  -1.196   0.717  1.00  0.00           N1+
HETATM   13  C   UNL     1      -0.013  -1.905   1.782  1.00  0.00           C  
HETATM   14  C   UNL     1      -1.130  -1.536   2.533  1.00  0.00           C  
HETATM   15  C   UNL     1      -2.175  -0.629   2.433  1.00  0.00           C  
HETATM   16  C   UNL     1      -3.273  -0.135   3.144  1.00  0.00           C  
HETATM   17  C   UNL     1      -3.437  -0.159   4.641  1.00  0.00           C  
HETATM   18  C   UNL     1      -4.203   0.391   2.219  1.00  0.00           C  
HETATM   19  C   UNL     1      -5.480   1.055   2.538  1.00  0.00           C  
HETATM   20  C   UNL     1      -6.337   0.480   3.374  1.00  0.00           C  
HETATM   21  C   UNL     1      -3.679   0.161   0.945  1.00  0.00           C  
HETATM   22  C   UNL     1      -4.090  -0.148  -0.350  1.00  0.00           C  
HETATM   23  C   UNL     1      -3.251  -0.389  -1.465  1.00  0.00           C  
HETATM   24  C   UNL     1      -3.549  -0.752  -2.801  1.00  0.00           C  
HETATM   25  C   UNL     1      -4.754  -1.522  -3.275  1.00  0.00           C  
HETATM   26  C   UNL     1      -2.513  -0.260  -3.591  1.00  0.00           C  
HETATM   27  C   UNL     1      -2.382  -0.357  -5.056  1.00  0.00           C  
HETATM   28  C   UNL     1      -1.325   0.170  -5.665  1.00  0.00           C  
HETATM   29  C   UNL     1      -1.583   0.374  -2.656  1.00  0.00           C  
HETATM   30  N   UNL     1      -1.924  -0.168  -1.493  1.00  0.00           N1+
HETATM   31 FE   UNL     1      -0.917  -0.010   0.061  1.00  0.00          Fe2-
HETATM   32  N   UNL     1       0.246   1.271  -0.552  1.00  0.00           N  
HETATM   33  C   UNL     1       0.096   1.974  -1.725  1.00  0.00           C  
HETATM   34  C   UNL     1      -0.742   1.504  -2.752  1.00  0.00           C  
HETATM   35  N   UNL     1      -2.333   0.048   1.232  1.00  0.00           N  
HETATM   36  C   UNL     1       1.094  -2.869   1.882  1.00  0.00           C  
HETATM   37  C   UNL     1       1.093  -4.155   2.669  1.00  0.00           C  
HETATM   38  C   UNL     1       2.131  -2.376   1.121  1.00  0.00           C  
HETATM   39  C   UNL     1       3.472  -3.026   0.898  1.00  0.00           C  
HETATM   40  C   UNL     1       3.438  -3.831  -0.403  1.00  0.00           C  
HETATM   41  C   UNL     1       4.780  -4.481  -0.626  1.00  0.00           C  
HETATM   42  O   UNL     1       4.984  -5.242  -1.713  1.00  0.00           O  
HETATM   43  O   UNL     1       5.671  -4.317   0.173  1.00  0.00           O  
HETATM   44  H   UNL     1       2.046   4.785  -2.164  1.00  0.00           H  
HETATM   45  H   UNL     1       1.159   4.015  -3.501  1.00  0.00           H  
HETATM   46  H   UNL     1       0.267   4.834  -2.197  1.00  0.00           H  
HETATM   47  H   UNL     1       4.074   2.512  -0.117  1.00  0.00           H  
HETATM   48  H   UNL     1       3.584   3.920  -1.089  1.00  0.00           H  
HETATM   49  H   UNL     1       2.188   4.733   0.791  1.00  0.00           H  
HETATM   50  H   UNL     1       2.678   3.325   1.764  1.00  0.00           H  
HETATM   51  H   UNL     1       5.032   5.957   2.756  1.00  0.00           H  
HETATM   52  H   UNL     1       3.358   0.108   0.101  1.00  0.00           H  
HETATM   53  H   UNL     1      -1.201  -2.115   3.442  1.00  0.00           H  
HETATM   54  H   UNL     1      -3.021   0.754   5.067  1.00  0.00           H  
HETATM   55  H   UNL     1      -4.496  -0.226   4.890  1.00  0.00           H  
HETATM   56  H   UNL     1      -2.913  -1.023   5.051  1.00  0.00           H  
HETATM   57  H   UNL     1      -5.719   2.009   2.091  1.00  0.00           H  
HETATM   58  H   UNL     1      -6.099  -0.474   3.821  1.00  0.00           H  
HETATM   59  H   UNL     1      -7.273   0.967   3.608  1.00  0.00           H  
HETATM   60  H   UNL     1      -5.155  -0.210  -0.520  1.00  0.00           H  
HETATM   61  H   UNL     1      -5.558  -0.827  -3.515  1.00  0.00           H  
HETATM   62  H   UNL     1      -4.491  -2.095  -4.165  1.00  0.00           H  
HETATM   63  H   UNL     1      -5.083  -2.202  -2.490  1.00  0.00           H  
HETATM   64  H   UNL     1      -3.146  -0.855  -5.634  1.00  0.00           H  
HETATM   65  H   UNL     1      -0.561   0.668  -5.086  1.00  0.00           H  
HETATM   66  H   UNL     1      -1.229   0.099  -6.738  1.00  0.00           H  
HETATM   67  H   UNL     1      -0.749   2.055  -3.681  1.00  0.00           H  
HETATM   68  H   UNL     1       0.730  -4.966   2.038  1.00  0.00           H  
HETATM   69  H   UNL     1       2.108  -4.378   3.000  1.00  0.00           H  
HETATM   70  H   UNL     1       0.443  -4.049   3.537  1.00  0.00           H  
HETATM   71  H   UNL     1       4.242  -2.257   0.829  1.00  0.00           H  
HETATM   72  H   UNL     1       3.696  -3.691   1.731  1.00  0.00           H  
HETATM   73  H   UNL     1       2.669  -4.600  -0.335  1.00  0.00           H  
HETATM   74  H   UNL     1       3.214  -3.165  -1.237  1.00  0.00           H  
HETATM   75  H   UNL     1       5.861  -5.638  -1.813  1.00  0.00           H  
CONECT    1    2   44   45   46                                       
CONECT    2    1    3    3   33                                       
CONECT    3    2    2    4    9                                       
CONECT    4    3    5   47   48                                       
CONECT    5    4    6   49   50                                       
CONECT    6    5    7    8    8                                       
CONECT    7    6   51                                                 
CONECT    8    6    6                                                 
CONECT    9    3   10   10   32                                       
CONECT   10    9    9   11   52                                       
CONECT   11   10   12   12   38                                       
CONECT   12   11   11   13   31                                       
CONECT   13   12   14   14   36                                       
CONECT   14   13   13   15   53                                       
CONECT   15   14   16   16   35                                       
CONECT   16   15   15   17   18                                       
CONECT   17   16   54   55   56                                       
CONECT   18   16   19   21   21                                       
CONECT   19   18   20   20   57                                       
CONECT   20   19   19   58   59                                       
CONECT   21   18   18   22   35                                       
CONECT   22   21   23   23   60                                       
CONECT   23   22   22   24   30                                       
CONECT   24   23   25   26   26                                       
CONECT   25   24   61   62   63                                       
CONECT   26   24   24   27   29                                       
CONECT   27   26   28   28   64                                       
CONECT   28   27   27   65   66                                       
CONECT   29   26   30   30   34                                       
CONECT   30   29   29   23   31                                       
CONECT   31   30   12   32   35                                       
CONECT   32   31    9   33                                            
CONECT   33   32    2   34   34                                       
CONECT   34   33   33   29   67                                       
CONECT   35   31   15   21                                            
CONECT   36   13   37   38   38                                       
CONECT   37   36   68   69   70                                       
CONECT   38   36   36   11   39                                       
CONECT   39   38   40   71   72                                       
CONECT   40   39   41   73   74                                       
CONECT   41   40   42   43   43                                       
CONECT   42   41   75                                                 
CONECT   43   41   41                                                 
CONECT   44    1                                                      
CONECT   45    1                                                      
CONECT   46    1                                                      
CONECT   47    4                                                      
CONECT   48    4                                                      
CONECT   49    5                                                      
CONECT   50    5                                                      
CONECT   51    7                                                      
CONECT   52   10                                                      
CONECT   53   14                                                      
CONECT   54   17                                                      
CONECT   55   17                                                      
CONECT   56   17                                                      
CONECT   57   19                                                      
CONECT   58   20                                                      
CONECT   59   20                                                      
CONECT   60   22                                                      
CONECT   61   25                                                      
CONECT   62   25                                                      
CONECT   63   25                                                      
CONECT   64   27                                                      
CONECT   65   28                                                      
CONECT   66   28                                                      
CONECT   67   34                                                      
CONECT   68   37                                                      
CONECT   69   37                                                      
CONECT   70   37                                                      
CONECT   71   39                                                      
CONECT   72   39                                                      
CONECT   73   40                                                      
CONECT   74   40                                                      
CONECT   75   42                                                      
MASTER        0    0    0    0    0    0    0    0   75    0   75    0
END

Download
SMILES for HMDB0003178 (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
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INCHI for HMDB0003178 (Heme)
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-;
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[3,7,12,17-Tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(II)ChEBI
[Fe(ppix)]ChEBI
Fe(ppix)ChEBI
FerroprotohemeChEBI
Ferroprotoporphyrin IXChEBI
Ferrous protohemeChEBI
Ferrous protoheme IXChEBI
HaemChEBI
Iron(II) protoporphyrin IXChEBI
ProtoferrohemeChEBI
ProtohemeChEBI
Heme bKegg
Protoheme IXKegg
HemeChEBI
Chemical FormulaC34H32FeN4O4
Average Molecular Weight616.487
Monoisotopic Molecular Weight616.177297665
IUPAC Name4,20-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 Name4,20-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
CAS Registry Number14875-96-8
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 KeyKABFMIBPWCXCRK-RGGAHWMASA-L
Chemical Taxonomy
ClassificationNot classified
Ontology
Disposition
Route of exposure:
Source:
Biological location:
Process
Naturally occurring process:
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP-1ALOGPS
logP2.19ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)3.35ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area92.22 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity169.77 m³·mol⁻¹ChemAxon
Polarizability69.44 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
GC-MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30View Spectrum
MSMass Spectrum (Electron Ionization)splash10-0kfx-1000092000-6dc1a5a298de2b2dafb72021-09-05View Spectrum
LC-MS/MS
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-066r-0000095000-501c4a776d38d61ab89a2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-0gi4-0000092000-64c21d0a0f8daa069fb92019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-03gs-4000590000-15136ce22e51bdc573772019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Negativesplash10-014i-0000049000-69ee302652cebc40f13b2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Negativesplash10-00r2-1000091000-d178bb83079a203a48dc2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Negativesplash10-0a4i-1000090000-f6e437751fbc08f12d1f2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Negativesplash10-014j-0000059000-0ab427d87ba10992d4982021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Negativesplash10-014i-0000098000-650f7d2f023028ff23192021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Negativesplash10-06fr-0000090000-2dff1da74eb12a2462372021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  10V, Positivesplash10-014j-0000079000-990502ea40621d9cad462021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  20V, Positivesplash10-05ns-0000091000-3547d5c809ccf89872002021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum -  40V, Positivesplash10-0cdr-0000092000-e55d1ab39076367d5b9e2021-09-07View Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
    • 

  • Extracellular
    • 

  • Mitochondria
Biospecimen Locations
  • Feces
    • 

  • Saliva
Tissue Locations
  • Epidermis
    • 

  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal  details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
 
Normal		  details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
 
Normal		  details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
 
Normal		  details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
 
Normal		  details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
 
Normal		  details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
 
Normal		  details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
 
Normal		  details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
 
Normal		  details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
 
Normal		  details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
 
Normal		  details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer  details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. 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
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031136  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC00032  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHeme  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID17627  
Food Biomarker OntologyNot Available
VMH IDPHEME  
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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  ] 
  2. 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  ] 
  3. Walczyk T, von Blanckenburg F: Natural iron isotope variations in human blood. Science. 2002 Mar 15;295(5562):2065-6. [PubMed:11896276  ] 
  4. 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  ] 
  5. 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  ] 
  6. 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  ] 
  7. 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  ] 
  8. 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 + Waterdetails
  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 + Waterdetails
  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