Heme

CAS Registry Number®

14875-96-8
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CAS Name

Heme

Molecular Formula

C34H30FeN4O4.2H

Cite this Page

Heme.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=14875-96-8 (retrieved 2021-10-22) (CAS RN: 14875-96-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

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?;

InChIKey

InChIKey=KABFMIBPWCXCRK-ADOXYXQCSA-L

SMILES

C(CC([O-])=O)C=1C=2[N-]3[Fe+2]45[N]6=C(C2)C(CCC([O-])=O)=C(C)C6=CC=7[N-]4C(C=C8[N]5=C(C=C3C1C)C(C=C)=C8C)=C(C=C)C7C.[H+]

Canonical SMILES

[H+].O=C([O-])CCC=1C2=CC3=C(C(=C4C=C5C(C=C)=C(C=6C=C7C(C=C)=C(C8=CC(C1C)=[N]2[Fe+2]([N]56)([N-]78)[N-]43)C)C)C)CCC(=O)[O-]

Other Names for this Substance

  • Ferrate(2-), [7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-κN21N22N23N24]-, hydrogen (1:2), (SP-4-2)-
  • Ferrate(2-), [7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24]-, dihydrogen, (SP-4-2)-
  • Protoporphyrin, iron complex
  • Ferrate(2-), [7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-κN21N22N23N24]-, dihydrogen, (SP-4-2)-
  • 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetramethyl-, iron complex

Deleted or Replaced CAS Registry Numbers

86-11-3, 69344-57-6, 75197-11-4, 2234266-27-2