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CHEBI:88118 - 2,3-epoxy-2,3-dihydrobenzoyl-CoA(4−)

ChEBI IDCHEBI:88118
ChEBI Name2,3-epoxy-2,3-dihydrobenzoyl-CoA(4−)
Stars
ASCII Name2,3-epoxy-2,3-dihydrobenzoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,3-epoxy-2,3-dihydrobenzoyl-CoA; major species at pH 7.3.
Last Modified2 November 2015
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC28H36N7O18P3S
Net Charge-4
Average Mass883.616
Monoisotopic Mass883.10723
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=CC2OC12
InChIInChI=1S/C28H40N7O18P3S/c1-28(2,22(38)25(39)31-7-6-17(36)30-8-9-57-27(40)14-4-3-5-15-20(14)50-15)11-49-56(46,47)53-55(44,45)48-10-16-21(52-54(41,42)43)19(37)26(51-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,37-38H,6-11H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t15?,16-,19-,20?,21-,22+,26-/m1/s1
InChIKeyLPLMOOBQLPTXLP-XOADNVFSSA-J
ChEBI Ontology
Outgoing Relation(s)
2,3-epoxy-2,3-dihydrobenzoyl-CoA(4−) (CHEBI:88118) is a acyl-CoA(4−) (CHEBI:58342)
2,3-epoxy-2,3-dihydrobenzoyl-CoA(4−) (CHEBI:88118) is conjugate base of 2,3-epoxy-2,3-dihydrobenzoyl-CoA (CHEBI:90162)
Incoming Relation(s)
2,3-epoxy-2,3-dihydrobenzoyl-CoA (CHEBI:90162) is conjugate acid of 2,3-epoxy-2,3-dihydrobenzoyl-CoA(4−) (CHEBI:88118)
Synonym  Source
2,3-epoxy-2,3-dihydrobenzoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
2,3-epoxy-2,3-dihydrobenzoyl-CoAUniProt