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Substance Name: Siroheme
RN: 52553-42-1
InChIKey: DLKSSIHHLYNIKN-UHFFFAOYSA-L

Note

  • The heme prosthetic group of the hemoprotein of E coli NADPH-sulfite reductase; reduces sulfite to sulfide or nitrite to ammonia.

Molecular Formula

  • C42-H36-Fe-N4-O16.8H

Molecular Weight

  • 916.667
 
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Names and Synonyms

Name of Substance

  • Siroheme

Synonyms

  • Octacarboxylate iron-tetrahydroporphyrin
  • Sirohaem

Systematic Name

  • Ferrate(8-), (3,8,13,17-tetrakis(carboxymethyl)-7,8,12,13-tetrahydro-8,13-dimethyl-21H,23H-porphine-2,7,12,18-tetrapropanoato(10-)-N21,N22,N23,N24)-, octahydrogen, (SP-4-2-(7S-(7alpha,8beta,12alpha,13beta)))-

Registry Numbers

CAS Registry Number

  • 52553-42-1

System Generated Number

  • 0052553421

Molecular Formulas

Molecular Formula

  • C42-H36-Fe-N4-O16.8H

Molecular Formula Fragments

  • C42-H36-Fe-N4-O16
  • COMPONENT
  • H

Structure Descriptors

InChI

InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2

InChIKey

DLKSSIHHLYNIKN-UHFFFAOYSA-L

Smiles

[H+].[H+].[H+].[H+].[H+].[H+].[H+].[H+].[Fe+2].CC1(CC(=O)[O-])C(CCC(=O)[O-])\C\2=C\c3[n-]c(\C=C\4/[N-]\C(=C/C5=N\C(=C/C1=N2)\C(CCC(=O)[O-])C5(C)CC(=O)[O-])\C(=C4CCC(=O)[O-])CC(=O)[O-])c(CCC(=O)[O-])c3CC(=O)[O-]