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CHEBI:52499 - cob(II)yrinic acid

ChEBI IDCHEBI:52499
ChEBI Namecob(II)yrinic acid
Stars
DefinitionA cobalt-corrinoid heptacarboxylic acid with 8 methyl groups at positions 1, 2, 5, 7, 12, 15, 17; -CH2COOH groups at positions 2, 7, 18; -CH2CH2COOH groups at positions 3, 8, 13, 17; and divalent cobalt centred among the four nitrogens. It is a part of the vitamin B12 structure.
Last Modified31 October 2012
SubmitterSteve
DownloadsMolfile
FormulaC45H59CoN4O14
Net Charge+1
Average Mass938.914
Monoisotopic Mass938.33542
SMILES[H][C@@]12[C@H](CC(=O)O)[C@@](C)(CCC(=O)O)/C(=C(\C)C3=N/C(=C\C4=N/C(=C(/C)C5=N[C@]1(C)[C@@](C)(CC(=O)O)[C@@H]5CCC(=O)O)[C@@](C)(CC(=O)O)[C@@H]4CCC(=O)O)C(C)(C)[C@@H]3CCC(=O)O)[N]2[Co+]
InChIInChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H8,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1
InChIKeyZRAQEEAQQLYOBK-OKJGWHJPSA-M
Roles Classification
Biological Role:
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)
cob(II)yrinic acid (CHEBI:52499) has functional parent hydrogenobyrinic acid (CHEBI:17926)
cob(II)yrinic acid (CHEBI:52499) is a cobalt-corrinoid heptacarboxylic acid (CHEBI:23389)
cob(II)yrinic acid (CHEBI:52499) is a cobyrinic acid (CHEBI:52500)
cob(II)yrinic acid (CHEBI:52499) is conjugate acid of cob(II)yrinate(6−) (CHEBI:58894)
Incoming Relation(s)
cob(II)yrinic acid c monoamide (CHEBI:70820) has functional parent cob(II)yrinic acid (CHEBI:52499)
cobyric acid (CHEBI:23345) has functional parent cob(II)yrinic acid (CHEBI:52499)
cob(II)yrinate(6−) (CHEBI:58894) is conjugate base of cob(II)yrinic acid (CHEBI:52499)
IUPAC Name 
3,3',3'',3'''-{[(1R,2S,3S,7S,8S,17R,18R,19R)-2,7,18-tris(carboxymethyl)-1,2,5,7,12,12,15,17-octamethylcorrin-3,8,13,17-tetrayl-κ4N21,N22,N23,N24]tetrapropanoato(2−)}cobalt(II)