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

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ChEBI Name (S)-2-benzoylsuccinyl-CoA(5−) ChEBI ID CHEBI:189060 ChEBI ASCII Name (S)-2-benzoylsuccinyl-CoA(5-) Definition An acyl-CoA(4−) arising from deprotonation of the phosphate, diphosphate and carboxy groups of (S)-2-benzoylsuccinyl-CoA. Stars This entity has been manually annotated by the ChEBI Team. Submitter Kristian Axelsen Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C32H39N7O20P3S Net Charge -5 Average Mass 966.680 Monoisotopic Mass 966.12109 InChI InChI=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 InChIKey SGNPJINSCKFITG-BBJTXHABSA-I SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)C(=O)C1=CC=CC=C1 ChEBI Ontology Outgoing (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 (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 Synonym Source (S)-2-benzoylsuccinyl-CoA UniProt Citation Type Source 34601806 PubMed citation SUBMITTER Last Modified 13 January 2022