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CHEBI:132253 - 12,18-didecarboxysirohaem

Default Structure
ChEBI IDCHEBI:132253
ChEBI Name12,18-didecarboxysirohaem
Stars
DefinitionA heme that consists of sirohaem lacking the two carboxy groups at positions 12 and 18.
Last Modified18 October 2016
Submittergemma
DownloadsMolfile
FormulaC40H44FeN4O12
Net Charge0
Average Mass828.653
Monoisotopic Mass828.23051
SMILESCC1=C(CCC(=O)O)C2=Cc3c(CCC(=O)O)c(C)c4[n]3[Fe-2]35[N]6C(=CC1=[N+]23)[C@@H](CCC(=O)O)[C@](C)(CC(=O)O)C6=CC1=[N+]5C(=C4)[C@@](C)(CC(=O)O)[C@@H]1CCC(=O)O
InChIInChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24H,5-12,17-18H2,1-4H3,(H8,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56);/q;+2/p-2/t23-,24-,39+,40+;/m1./s1
InChIKeyJJIIPBCQUZPJAW-MQNDWNIASA-L
Species of MetaboliteComponentSourceComments
Methanosarcina barkeri (ncbitaxon:2208) - PubMed (24669201)
Roles Classification
Biological Roles:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
prosthetic group  A tightly bound, specific nonpolypeptide unit in a protein determining and involved in its biological activity.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
cofactor  An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group).
cofactor  An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group).
ChEBI Ontology
Outgoing Relation(s)
12,18-didecarboxysirohaem (CHEBI:132253) has role bacterial metabolite (CHEBI:76969)
12,18-didecarboxysirohaem (CHEBI:132253) is a heme (CHEBI:30413)
12,18-didecarboxysirohaem (CHEBI:132253) is conjugate acid of 12,18-didecarboxysiroheme(6−) (CHEBI:140497)
Incoming Relation(s)
12,18-didecarboxysiroheme(6−) (CHEBI:140497) is conjugate base of 12,18-didecarboxysirohaem (CHEBI:132253)
IUPAC Name 
{3,3',3'',3'''-[(7S,8S,12S,13S)-8,13-bis(carboxymethyl)-3,8,13,17-tetramethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-κ4N21,N22,N23,N24]tetra(propanoato)(2−)}iron
Manual XrefsDatabases
CPD-17068MetaCyc
Citations