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CHEBI:88147 - 2,5-dihydroxybenzoyl-CoA(4−)

ChEBI IDCHEBI:88147
ChEBI Name2,5-dihydroxybenzoyl-CoA(4−)
Stars
ASCII Name2,5-dihydroxybenzoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,5-dihydroxybenzoyl-CoA; major species at pH 7.3.
Last Modified3 November 2015
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC28H36N7O19P3S
Net Charge-4
Average Mass899.615
Monoisotopic Mass899.10215
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)c1cc(O)ccc1O
InChIInChI=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)/p-4/t17-,20-,21-,22+,26-/m1/s1
InChIKeyJWFTZSFRBMKSNJ-TYHXJLICSA-J
ChEBI Ontology
Outgoing Relation(s)
2,5-dihydroxybenzoyl-CoA(4−) (CHEBI:88147) is a acyl-CoA(4−) (CHEBI:58342)
2,5-dihydroxybenzoyl-CoA(4−) (CHEBI:88147) is conjugate base of 2,5-dihydroxybenzoyl-CoA (CHEBI:90176)
Incoming Relation(s)
2,5-dihydroxybenzoyl-CoA (CHEBI:90176) is conjugate acid of 2,5-dihydroxybenzoyl-CoA(4−) (CHEBI:88147)
Synonym  Source
gentisyl-CoA(4−)SUBMITTER
UniProt Name  Source
2,5-dihydroxybenzoyl-CoAUniProt
Manual XrefsDatabases
CPD-12703MetaCyc
Citations