CHEBI:90176 - 2,5-dihydroxybenzoyl-CoA

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ChEBI Name 2,5-dihydroxybenzoyl-CoA
ChEBI ID CHEBI:90176
Definition An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,5-dihydroxybenzoic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C28H40N7O19P3S
Net Charge 0
Average Mass 903.641
Monoisotopic Mass 903.13125
InChI InChI=1S/C28H40N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)15-9-14(36)3-4-16(15)37)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1
InChIKey JWFTZSFRBMKSNJ-TYHXJLICSA-N
SMILES [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC(=CC=C4O)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O
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 2,5-dihydroxybenzoyl-CoA (CHEBI:90176) has functional parent 2,5-dihydroxybenzoic acid (CHEBI:17189)
2,5-dihydroxybenzoyl-CoA (CHEBI:90176) is a acyl-CoA (CHEBI:17984)
2,5-dihydroxybenzoyl-CoA (CHEBI:90176) is conjugate acid of 2,5-dihydroxybenzoyl-CoA(4−) (CHEBI:88147)
Incoming 2,5-dihydroxybenzoyl-CoA(4−) (CHEBI:88147) is conjugate base of 2,5-dihydroxybenzoyl-CoA (CHEBI:90176)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2,5-dihydroxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonym Source
gentisyl-CoA MetaCyc
Manual Xref Database
CPD-12703 MetaCyc
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Registry Number Type Source
22360399 Reaxys Registry Number Reaxys
Last Modified
03 November 2015