CHEBI:58504 - adenosylcobyrate

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ChEBI Name adenosylcobyrate
ChEBI ID CHEBI:58504
Definition A cobalt corrinoid that is the conjugate base of adenosylcobyric acid, obtained by deprotonation of the carboxy group.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C55H76CoN15O11
Net Charge 0
Average Mass 1182.21900
Monoisotopic Mass 1181.51807
InChI InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1
InChIKey AXZSUSWNAXMBBB-NQYRMHKHSA-L
SMILES CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O
ChEBI Ontology
Outgoing adenosylcobyrate (CHEBI:58504) is a cobalt corrinoid (CHEBI:33906)
adenosylcobyrate (CHEBI:58504) is conjugate base of adenosylcobyric acid (CHEBI:2483)
Incoming adenosylcobyric acid (CHEBI:2483) is conjugate acid of adenosylcobyrate (CHEBI:58504)
Synonym Source
adenosylcob(III)yrate UniProt
Last Modified
05 March 2014