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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 12,18-didecarboxysiroheme(6−)
ChEBI ID CHEBI:140497
ChEBI ASCII Name 12,18-didecarboxysiroheme(6-)
Definition The x-ref from CHEBI:132253 to MetaCyc CPD-17068 is wrong
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C40H38FeN4O12
Net Charge -6
Average Mass 822.596
Monoisotopic Mass 822.18685
InChI InChI=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
InChIKey JJIIPBCQUZPJAW-MQNDWNIASA-F
SMILES C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC([O-])=O)C)[Fe-2]537)C(=C6C)CCC(=O)[O-])[C@H]([C@@]4(CC(=O)[O-])C)CCC([O-])=O)[C@H]([C@@]2(CC([O-])=O)C)CCC([O-])=O
ChEBI Ontology
Outgoing 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 12,18-didecarboxysirohaem (CHEBI:132253) is conjugate acid of 12,18-didecarboxysiroheme(6−) (CHEBI:140497)
Synonym Source
12,18-didecarboxysiroheme UniProt
Manual Xref Database
CPD-17068 MetaCyc accession
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