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CHEBI:63458 - 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4−)

ChEBI IDCHEBI:63458
ChEBI Name2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4−)
Stars
ASCII Name2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-)
DefinitionAn acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA; major species at pH 7.3.
Last Modified9 January 2012
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC29H38N7O18P3S
Net Charge-4
Average Mass897.643
Monoisotopic Mass897.12288
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)CC12C=CC=CC1O2
InChIInChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t16-,17?,21-,22-,23+,27-,29?/m1/s1
InChIKeyZTMHVINYLDVBNO-FOGVYBFTSA-J
ChEBI Ontology
Outgoing Relation(s)
2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4−) (CHEBI:63458) is a acyl-CoA(4−) (CHEBI:58342)
2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4−) (CHEBI:63458) is conjugate base of 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA (CHEBI:63547)
Incoming Relation(s)
2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA (CHEBI:63547) is conjugate acid of 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4−) (CHEBI:63458)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-4-{[3-({2-[(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ylacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym  Source
2-{7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl}acetyl-CoASUBMITTER
UniProt Name  Source
2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoAUniProt
Citations