EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:90162 - 2,3-epoxy-2,3-dihydrobenzoyl-CoA

ChEBI IDCHEBI:90162
ChEBI Name2,3-epoxy-2,3-dihydrobenzoyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,3-epoxy-2,3-dihydrobenzoic acid.
Last Modified2 November 2015
SubmitterSteve
DownloadsMolfile
FormulaC28H40N7O18P3S
Net Charge0
Average Mass887.648
Monoisotopic Mass887.13634
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)/t15?,16-,19-,20?,21-,22+,26-/m1/s1
InChIKeyLPLMOOBQLPTXLP-XOADNVFSSA-N
ChEBI Ontology
Outgoing Relation(s)
2,3-epoxy-2,3-dihydrobenzoyl-CoA (CHEBI:90162) is a acyl-CoA (CHEBI:17984)
2,3-epoxy-2,3-dihydrobenzoyl-CoA (CHEBI:90162) is conjugate acid of 2,3-epoxy-2,3-dihydrobenzoyl-CoA(4−) (CHEBI:88118)
Incoming Relation(s)
2,3-epoxy-2,3-dihydrobenzoyl-CoA(4−) (CHEBI:88118) is conjugate base of 2,3-epoxy-2,3-dihydrobenzoyl-CoA (CHEBI:90162)
Synonym  Source
2,3-epoxy-2,3-dihydrobenzoyl-coenzyme AChEBI
Registry NumbersSources
Reaxys:21245333Reaxys