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2,5-dihydroxybenzoyl-CoA

Go to external page http://purl.obolibrary.org/obo/CHEBI_90176

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.

Term info

Label

2,5-dihydroxybenzoyl-CoA

Synonyms
  • 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}
database cross reference
Subsets

3_STAR

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} [ IUPAC ]

charge

0

formula

C28H40N7O19P3S

has obo namespace

chebi_ontology

has related synonym

gentisyl-CoA

id

CHEBI:90176

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

mass

903.641

monoisotopicmass

903.13125

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