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CHEBI:140497 - 12,18-didecarboxysiroheme(6−)

ChEBI IDCHEBI:140497
ChEBI Name12,18-didecarboxysiroheme(6−)
Stars
ASCII Name12,18-didecarboxysiroheme(6-)
DefinitionThe x-ref from CHEBI:132253 to MetaCyc CPD-17068 is wrong
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC40H38FeN4O12
Net Charge-6
Average Mass822.605
Monoisotopic Mass822.18685
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-8/t23-,24-,39+,40+;/m1./s1
InChIKeyJJIIPBCQUZPJAW-MQNDWNIASA-F
ChEBI Ontology
Outgoing Relation(s)
12,18-didecarboxysiroheme(6−) (CHEBI:140497) is a cyclic tetrapyrrole anion (CHEBI:58941)
12,18-didecarboxysiroheme(6−) (CHEBI:140497) is conjugate base of 12,18-didecarboxysirohaem (CHEBI:132253)
Incoming Relation(s)
12,18-didecarboxysirohaem (CHEBI:132253) is conjugate acid of 12,18-didecarboxysiroheme(6−) (CHEBI:140497)
UniProt Name  Source
12,18-didecarboxysirohemeUniProt
Manual XrefsDatabases
CPD-17068MetaCyc