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CHEBI:17439 - cyanocob(III)alamin

ChEBI IDCHEBI:17439
ChEBI Namecyanocob(III)alamin
Stars
DefinitionA complex cob(III)alamin in which cobalt is positioned in the centre of a planar corrin tetrapyrrole ring and bound axially to a 5,6-dimethylbenzimidazole moiety and a cyano group. It is one of several forms of the vitamin known as vitamin B12.
Secondary ChEBI IDsCHEBI:3979, CHEBI:14041, CHEBI:23435, CHEBI:48820, CHEBI:60496
Last Modified4 August 2021
SubmitterMarcus Ennis
DownloadsMolfile

FormulaC63H88CoN14O14P
Net Charge0
Average Mass1355.388
Monoisotopic Mass1354.56740
SMILES[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@]([H])(C)OP(=O)([O-])O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc54)[Co-3]456([C]#N)[N]1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O
InChIInChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKeyRMRCNWBMXRMIRW-WZHZPDAFSA-L

Roles Classification

ChEBI Ontology
IUPAC Names 
cyanocob(III)alamin
Coα-[α-(5,6-dimethylbenzimidazolyl)]-Coβ-cyanocobamide
INN  Source
cyanocobalaminKEGG DRUG
Synonyms  Source
Cyanocob(III)alaminKEGG COMPOUND
vitamin B-12IUBMB
CN-CblIUBMB
CO-CYANOCOBALAMINPDBeChem
DicopacKEGG COMPOUND
Vitamin B12 complexKEGG COMPOUND
UniProt Name  Source
cyanocob(III)alaminUniProt
Manual XrefsDatabases
C02823KEGG COMPOUND
D00166KEGG DRUG
CNCPDBeChem
DB00115DrugBank
C00001534KNApSAcK
Registry NumbersSources
Gmelin:249901Gmelin
Gmelin:457955Gmelin
CAS:68-19-9KEGG COMPOUND
CAS:68-19-9ChemIDplus
Citations