2,5-dihydroxybenzoyl-CoA (CHEBI:90176)

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CHEBI:90176 - 2,5-dihydroxybenzoyl-CoA

Default Structure

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ChEBI ID	CHEBI:90176
ChEBI Name	2,5-dihydroxybenzoyl-CoA
Stars
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.
Last Modified	3 November 2015
Submitter	Steve
Downloads	Molfile

Formula	C28H40N7O19P3S
Net Charge	0
Average Mass	903.647
Monoisotopic Mass	903.13125
SMILES	CC(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)c1cc(O)ccc1O
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

Roles Classification

acyl donor Any donor that can transfer acyl groups between molecular entities.

ChEBI Ontology

Outgoing Relation(s)
	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 Relation(s)
	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 Xrefs	Databases
CPD-12703	MetaCyc

Registry Numbers	Sources
Reaxys:22360399	Reaxys