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CHEBI:58785 - 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4−)

ChEBI IDCHEBI:58785
ChEBI Name2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4−)
Stars
ASCII Name2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) that is the tetraanion of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; major species at pH 7.3.
Last Modified2 April 2015
DownloadsMolfile
FormulaC28H38N7O19P3S
Net Charge-4
Average Mass901.631
Monoisotopic Mass901.11780
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)C1=CC=CC(O)C1O
InChIInChI=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)/p-4/t15?,16-,19?,20-,21-,22+,26-/m1/s1
InChIKeyFZYRZXMIVBMRTC-JKRHTJORSA-J
ChEBI Ontology
Outgoing Relation(s)
2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4−) (CHEBI:58785) is a acyl-CoA(4−) (CHEBI:58342)
2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4−) (CHEBI:58785) is conjugate base of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA (CHEBI:49178)
Incoming Relation(s)
2,3-dihydroxy-2,3-dihydrobenzoyl-CoA (CHEBI:49178) is conjugate acid of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4−) (CHEBI:58785)
IUPAC Name 
3'-phosphonatoadenosine 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] diphosphate}
Synonyms  Source
2,3-dihydroxy-2,3-dihydrobenzoyl-CoA tetraanionChEBI
2,3-dihydroxy-2,3-dihydrobenzoyl-coenzyme A(4-)ChEBI
UniProt Name  Source
2,3-dihydroxy-2,3-dihydrobenzoyl-CoAUniProt