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Substance Name: Heme a
RN: 18535-39-2
InChIKey: MXCDXQWYRWFXRV-UZKJWJNUSA-L

Molecular Formula

  • C49-H60-Fe-N4-O6.2H

Molecular Weight

  • 858.896
 
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Names and Synonyms

Name of Substance

  • Heme a

Synonym

  • Heme a3

Systematic Name

  • Ferrate(2-), (7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24)-, dihydrogen

Registry Numbers

CAS Registry Number

  • 18535-39-2

System Generated Number

  • 0018535392

Molecular Formulas

Molecular Formula

  • C49-H60-Fe-N4-O6.2H

Molecular Formula Fragments

  • C49-H60-Fe-N4-O6
  • COMPONENT
  • H

Structure Descriptors

InChI

1S/C49H64N4O6.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;/h9,23-30,46,55H,1,10-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;

InChIKey

MXCDXQWYRWFXRV-UZKJWJNUSA-L

Smiles

C(c1c(c2[n-]c1cc1nc(C(=C1CCC([O-])=O)C=O)cc1[n-]c(cc3nc(c2)C(C=C)=C3C)c(c1C)[C@@H](CCC[C@@H](CCC[C@@H](C)CCCC(C)C)C)O)C)CC([O-])=O.[Fe+2]