cyanocob(III)alamin (CHEBI:17439)

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CHEBI:17439 - cyanocob(III)alamin

ChEBI ID	CHEBI:17439
ChEBI Name	cyanocob(III)alamin
Stars
Definition	A 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 IDs	CHEBI:3979, CHEBI:14041, CHEBI:23435, CHEBI:48820, CHEBI:60496
Last Modified	4 August 2021
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C63H88CoN14O14P
Net Charge	0
Average Mass	1355.388
Monoisotopic Mass	1354.56740
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
InChI	InChI=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
InChIKey	RMRCNWBMXRMIRW-WZHZPDAFSA-L

Roles Classification

Biological Roles:

water-soluble vitamin (role) Any vitamin that dissolves in water and readily absorbed into tissues for immediate use. Unlike the fat-soluble vitamins, they are not stored in the body and need to be replenished regularly in the diet and will rarely accumulate to toxic levels since they are quickly excreted from the body via urine.

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).

Application:

nutraceutical A product in capsule, tablet or liquid form that provide essential nutrients, such as a vitamin, an essential mineral, a protein, an herb, or similar nutritional substance.

ChEBI Ontology

Outgoing Relation(s)
	cyanocob(III)alamin (CHEBI:17439) is a cob(III)alamins (CHEBI:23333)
	cyanocob(III)alamin (CHEBI:17439) is a R-cob(III)alamin (CHEBI:140785)

IUPAC Names
cyanocob(III)alamin
Coα-[α-(5,6-dimethylbenzimidazolyl)]-Coβ-cyanocobamide

INN	Source
cyanocobalamin	KEGG DRUG

Synonyms	Source
Cyanocob(III)alamin	KEGG COMPOUND
vitamin B-12	IUBMB
CN-Cbl	IUBMB
CO-CYANOCOBALAMIN	PDBeChem
Dicopac	KEGG COMPOUND
Vitamin B12 complex	KEGG COMPOUND

UniProt Name	Source
cyanocob(III)alamin	UniProt

Manual Xrefs	Databases
C02823	KEGG COMPOUND
D00166	KEGG DRUG
CNC	PDBeChem
DB00115	DrugBank
C00001534	KNApSAcK

Registry Numbers	Sources
Gmelin:249901	Gmelin
Gmelin:457955	Gmelin
CAS:68-19-9	KEGG COMPOUND
CAS:68-19-9	ChemIDplus

Citations