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

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ChEBI Name 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA
ChEBI ID CHEBI:49178
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C28H42N7O19P3S
Net Charge 0
Average Mass 905.65614
Monoisotopic Mass 905.14690
InChI InChI=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
InChIKey FZYRZXMIVBMRTC-JKRHTJORSA-N
SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 A ChEBI
Last Modified
22 July 2011