Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:07:37 UTC
Update Date2022-08-12 20:09:28 UTC
Metabolite IDMMDBc0055817
Metabolite Identification
Common NameCo-precorrin-6A
Descriptioncobalt-precorrin-6A(7-), also known as CO-precorrin-6a, 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. Based on a literature review very few articles have been published on cobalt-precorrin-6A(7-).
Structure
Synonyms
ValueSource
CO-Precorrin-6aChEBI
Molecular FormulaC44H45CoN4O16
Average Mass944.793
Monoisotopic Mass944.22009
IUPAC Namelambda2-cobalt(2+) ion (1R,4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,9,14,19-tetrakis(carboxymethyl)-1,4,10,14,19-pentamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-2,5(23),7(22),8,12,15(21),16-heptaen-20-ide
Traditional Namelambda2-cobalt(2+) ion (1R,4R,10S,14S,18S,19S)-4,8,13,18-tetrakis(2-carboxyethyl)-3,9,14,19-tetrakis(carboxymethyl)-1,4,10,14,19-pentamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-2,5(23),7(22),8,12,15(21),16-heptaen-20-ide
CAS Registry NumberNot Available
SMILES
[Co++].[H][C@@]1(CCC([O-])=O)C2=CC3=NC(C[C@]4(C)N=C(CC5=NC(=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)[C@](C)([N-]2)[C@@]1(C)CC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O
InChI Identifier
InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23H,6-16,18-20H2,1-5H3,(H9,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64);/q;+2/p-9/t23-,40-,41+,42+,43+,44+;/m1./s1
InChI KeyDFFFCFUPOVLDTP-IICGDJHVSA-E