Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 21:47:00 UTC
Update Date2024-04-30 20:35:27 UTC
Metabolite IDMMDBc0048053
Metabolite Identification
Common NameAdenosyl cobyrinate diamide
DescriptionAdenosyl cobyrinic acid a,c diamide, also known as adenosylcob(iii)yrinate a,c-diamide, belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring. A cobalt corrinoid that is cob(III)yrinic acid a,c-diamide having a 5'-adenosyl group attached to the central cobalt atom. Adenosyl cobyrinic acid a,c diamide is a very strong basic compound (based on its pKa). Adenosyl cobyrinic acid a,c diamide exists in all living organisms, ranging from bacteria to humans.
Structure
Synonyms
ValueSource
Adenosyl cobyrinate a,c diamideChEBI
Adenosyl cobyrinate diamideChEBI
Adenosylcobyrinic acid a,c-diamideChEBI
Adenosyl cobyrinic acid diamideGenerator
Adenosylcobyrinate a,c-diamideGenerator
Adenosylcob(III)yrinate a,c-diamideHMDB
Adenosyl cobyrinic acid a,c diamideGenerator
Molecular FormulaC55H73CoN11O15
Average Mass1187.166
Monoisotopic Mass1186.461960915
IUPAC Name{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
Traditional Name{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
CAS Registry NumberNot Available
SMILES
[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)/[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)\C(C)(C)[C@@H]1CCC(O)=O
InChI Identifier
InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;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,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1
InChI KeyOCNLJCZKGHKJGF-NQYRMHKHSA-M