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Substance Name: Heme C
RN: 26598-29-8
InChIKey: PUMQGLJTEXOTOP-AZHXALHLSA-M

Molecular Formula

  • C40-H42-Fe-N6-O8-S2.4H

Molecular Weight

  • 887.876
 
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Names and Synonyms

Name of Substance

  • Heme C

Systematic Name

  • Ferrate(4-), (7,12-bis(1-((2-amino-2-carboxyethyl)thio)ethyl)-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(6-)-N21,N22,N23,N24)-, tetrahydrogen, (SP-4-2-(S-(R*,R*)))-

Registry Numbers

CAS Registry Number

  • 26598-29-8

System Generated Number

  • 0026598298

Molecular Formulas

Molecular Formula

  • C40-H42-Fe-N6-O8-S2.4H

Molecular Formula Fragments

  • C40-H42-Fe-N6-O8-S2
  • COMPONENT
  • H

Structure Descriptors

InChI

1S/C42H52N6O8S2.Fe/c1-19-25(7-9-37(49)50)33-18-34-26(8-10-38(51)52)20(2)30(46-34)16-35-40(24(6)58-14-12-28(44)42(55)56)22(4)32(48-35)17-36-39(21(3)31(47-36)15-29(19)45-33)23(5)57-13-11-27(43)41(53)54;/h15-18,23-24,27-28H,7-14,43-44H2,1-6H3,(H6,45,46,47,48,49,50,51,52,53,54,55,56);/q;+1/p-1/b29-15-,30-16-,31-15-,32-17-,33-18-,34-18-,35-16-,36-17-;

InChIKey

PUMQGLJTEXOTOP-AZHXALHLSA-M

Smiles

S([C@@H](c1c=2[n]3[Fe@@+2]45[n]6c(c(c(c6=Cc6[n-]4c(c(C)c6CCC([O-])=O)C2)CCC([O-])=O)C)C=c2c(C)c([C@@H](SCC[C@@H](C(=O)[O-])N)C)c(=Cc3c1C)[n-]52)C)CC[C@@H](C(=O)[O-])N