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CHEBI:57253 - (R)-2-benzylsuccinyl-CoA(5−)

ChEBI IDCHEBI:57253
ChEBI Name(R)-2-benzylsuccinyl-CoA(5−)
Stars
ASCII Name(R)-2-benzylsuccinyl-CoA(5-)
DefinitionAn acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (R)-2-benzylsuccinyl-CoA.
Last Modified12 November 2014
DownloadsMolfile
FormulaC32H41N7O19P3S
Net Charge-5
Average Mass952.699
Monoisotopic Mass952.14182
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-])Cc1ccccc1
InChIInChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t19-,20-,24-,25-,26+,30-/m1/s1
InChIKeyKIRGTNPWUTXDFF-PDQACDDGSA-I
ChEBI Ontology
Outgoing Relation(s)
(R)-2-benzylsuccinyl-CoA(5−) (CHEBI:57253) is a acyl-CoA oxoanion (CHEBI:58946)
(R)-2-benzylsuccinyl-CoA(5−) (CHEBI:57253) is conjugate base of (R)-2-benzylsuccinyl-CoA (CHEBI:10970)
Incoming Relation(s)
(R)-2-benzylsuccinyl-CoA (CHEBI:10970) is conjugate acid of (R)-2-benzylsuccinyl-CoA(5−) (CHEBI:57253)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2R)-2-benzyl-3-carboxylatopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym  Source
(R)-2-benzylsuccinyl-coenzyme A(5−)ChEBI
UniProt Name  Source
(R)-2-benzylsuccinyl-CoAUniProt