HEM

PROTOPORPHYRIN IX CONTAINING FE

Created: 1999-07-08
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count0
Bond Count82
Aromatic Bond Count10
2D diagram of HEM

Chemical Component Summary

NamePROTOPORPHYRIN IX CONTAINING FE
SynonymsHEME
Systematic Name (OpenEye OEToolkits)3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
FormulaC34 H32 Fe N4 O4
Molecular Weight616.487
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
SMILESCACTVS3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
SMILESOpenEye OEToolkits1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
Canonical SMILESCACTVS3.385 CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
InChIInChI1.03 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-;
InChIKeyInChI1.03 KABFMIBPWCXCRK-RGGAHWMASA-L

Drug Info: DrugBank

DrugBank IDDB18267 
NameFerroheme
Groups investigational
Synonyms
  • Heme
  • PROTOHEME
  • PROTOHEME IX
  • HEME IRON
  • Ferroheme
Categories
  • Biological Factors
  • Heme
  • Heterocyclic Compounds, Fused-Ring
  • Metalloporphyrins
  • Pigments, Biological
CAS number14875-96-8