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CHEBI:57364 - 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5−)

ChEBI IDCHEBI:57364
ChEBI Name4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5−)
Stars
ASCII Name4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5-)
DefinitionAn acyl-CoA oxoanion that is the pentaanion of 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions.
Last Modified25 July 2017
DownloadsMolfile
FormulaC32H39N7O20P3S
Net Charge-5
Average Mass966.682
Monoisotopic Mass966.12109
SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t20-,24-,25-,26+,30-/m1/s1
InChIKeyKVAQAPQXOXTRAE-HSJNEKGZSA-I
ChEBI Ontology
Outgoing Relation(s)
4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5−) (CHEBI:57364) is a acyl-CoA oxoanion (CHEBI:58946)
4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5−) (CHEBI:57364) is conjugate base of 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA (CHEBI:15509)
Incoming Relation(s)
4-(2-carboxyphenyl)-4-oxobutanoyl-CoA (CHEBI:15509) is conjugate acid of 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5−) (CHEBI:57364)
Synonyms  Source
4-(2'-carboxyphenyl)-4-oxobutyryl-CoA(5−)ChEBI
OSB-CoA(5−)ChEBI
UniProt Name  Source
2-succinylbenzoyl-CoAUniProt