EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:189060 - (S)-2-benzoylsuccinyl-CoA(5−)

ChEBI IDCHEBI:189060
ChEBI Name(S)-2-benzoylsuccinyl-CoA(5−)
Stars
ASCII Name(S)-2-benzoylsuccinyl-CoA(5-)
DefinitionAn acyl-CoA(4−) arising from deprotonation of the phosphate, diphosphate and carboxy groups of (S)-2-benzoylsuccinyl-CoA.
Last Modified13 January 2022
SubmitterKristian Axelsen
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)[C@@H](CC(=O)[O-])C(=O)c1ccccc1
InChIInChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t18-,19+,24+,25+,26-,30+/m0/s1
InChIKeySGNPJINSCKFITG-BBJTXHABSA-I
ChEBI Ontology
Outgoing Relation(s)
(S)-2-benzoylsuccinyl-CoA(5−) (CHEBI:189060) is a acyl-CoA(4−) (CHEBI:58342)
(S)-2-benzoylsuccinyl-CoA(5−) (CHEBI:189060) is conjugate base of (S)-2-benzoylsuccinyl-CoA (CHEBI:28882)
Incoming Relation(s)
(S)-2-benzoylsuccinyl-CoA (CHEBI:28882) is conjugate acid of (S)-2-benzoylsuccinyl-CoA(5−) (CHEBI:189060)
IUPAC Name 
(9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydrofuran-2-yl]-20-benzoyl-9-hydroxy-8,8-dimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oate 3,5-dioxide
UniProt Name  Source
(S)-2-benzoylsuccinyl-CoAUniProt
Citations