Heme a

CAS Registry Number®

57560-10-8

CAS Name

Heme a

Molecular Formula

C49H54FeN4O6.2H

Cite this Page

Heme a.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=57560-10-8 (retrieved 2024-11-25) (CAS RN: 57560-10-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15?,30-17?,38-23-,39-25-,40-24?,41-23?,42-26-,43-26?,44-24-,45-25?;

InChIKey

InChIKey=ZGGYGTCPXNDTRV-SLQCBFTOSA-L

SMILES

C(CC([O-])=O)C=1C=2[N]=3[Fe+2]45[N-]6C(C(C(CCC=C(CCC=C(CCC=C(C)C)C)C)O)=C(C)C6=CC3C1C=O)=CC7=[N]4C(=CC=8[N-]5C(C2)=C(CCC([O-])=O)C8C)C(C=C)=C7C.[H+]

Canonical SMILES

[H+].O=CC=1C2=CC3=C(C(=C4C=C5C(=C(C=C)C=6C=C7C(=C(C8=CC(C1CCC(=O)[O-])=[N]2[Fe+2]([N]65)([N-]78)[N-]34)CCC(=O)[O-])C)C)C(O)CCC=C(C)CCC=C(C)CCC=C(C)C)C

Other Names for this Substance

  • Ferrate(2-), [7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyl-4,8,12-tetradecatrien-1-yl]-3,8,13-trimethyl-21H,23H-porphine-2,18-dipropanoato(4-)-κN21,κN22,κN23,κN24]-, hydrogen (1:2), (SP-4-2)-
  • Ferrate(2-), [7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyl-4,8,12-tetradecatrienyl)-3,8,13-trimethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24]-, dihydrogen, [SP-4-2-(E,E)]-
  • Ferrate(2-), [7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyl-4,8,12-tetradecatrienyl]-3,8,13-trimethyl-21H,23H-porphine-2,18-dipropanoato(4-)-κN21,κN22,κN23,κN24]-, dihydrogen, (SP-4-2)-
  • 21H,23H-Porphine-2,18-dipropanoic acid, 7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyl-4,8,12-tetradecatrienyl)-3,8,13-trimethyl-, iron complex, (E,E)-
  • Heme a

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