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CHEBI:49178 - 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA

ChEBI IDCHEBI:49178
ChEBI Name2,3-dihydroxy-2,3-dihydrobenzoyl-CoA
Stars
DefinitionAn aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,3-dihydroxy-2,3-dihydrobenzoic acid.
Last Modified22 July 2011
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC28H42N7O19P3S
Net Charge0
Average Mass905.663
Monoisotopic Mass905.14690
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)C1=CC=CC(O)C1O
InChIInChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t15?,16-,19?,20-,21-,22+,26-/m1/s1
InChIKeyFZYRZXMIVBMRTC-JKRHTJORSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
2,3-dihydroxy-2,3-dihydrobenzoyl-CoA (CHEBI:49178) has functional parent 2,3-dihydroxy-2,3-dihydrobenzoic acid (CHEBI:15941)
2,3-dihydroxy-2,3-dihydrobenzoyl-CoA (CHEBI:49178) has functional parent benzoyl-CoA (CHEBI:15515)
2,3-dihydroxy-2,3-dihydrobenzoyl-CoA (CHEBI:49178) is a aroyl-CoA (CHEBI:61940)
2,3-dihydroxy-2,3-dihydrobenzoyl-CoA (CHEBI:49178) is conjugate acid of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4−) (CHEBI:58785)
Incoming Relation(s)
2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4−) (CHEBI:58785) is conjugate base of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA (CHEBI:49178)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(5,6-dihydroxycyclohexa-1,3-dien-1-yl)carbonyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
2,3-dihydro-2,3-dihydroxybenzoyl-coenzyme AChEBI