EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:71294 - 3-hydroxy-3-phenylpropionyl-CoA(4−)

ChEBI IDCHEBI:71294
ChEBI Name3-hydroxy-3-phenylpropionyl-CoA(4−)
Stars
ASCII Name3-hydroxy-3-phenylpropionyl-CoA(4-)
DefinitionAn acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-phenylpropionyl-CoA; major species at pH 7.3.
Last Modified30 November 2012
SubmitterSteve
DownloadsMolfile
FormulaC30H40N7O18P3S
Net Charge-4
Average Mass911.670
Monoisotopic Mass911.13853
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)CC(O)c1ccccc1
InChIInChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,18-19,23-25,29,38,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t18?,19-,23-,24-,25+,29-/m1/s1
InChIKeyAAZZVFONLHYNDZ-NVQRUNIKSA-J
ChEBI Ontology
Outgoing Relation(s)
3-hydroxy-3-phenylpropionyl-CoA(4−) (CHEBI:71294) is a acyl-CoA(4−) (CHEBI:58342)
3-hydroxy-3-phenylpropionyl-CoA(4−) (CHEBI:71294) is conjugate base of 3-hydroxy-3-phenylpropionyl-CoA (CHEBI:71290)
Incoming Relation(s)
3-hydroxy-3-phenylpropionyl-CoA (CHEBI:71290) is conjugate acid of 3-hydroxy-3-phenylpropionyl-CoA(4−) (CHEBI:71294)
IUPAC Name 
5'-O-{[({[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-phenylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphinato)oxy]phosphinato}-3'-O-phosphonatoadenosine
Synonyms  Source
β-hydroxyphenylpropionyl-coenzyme A(4−)ChEBI
β-hydroxyphenylpropionyl-CoA(4−)ChEBI
3-hydroxy-3-phenylpropanoyl-CoA(4−)ChEBI
3-hydroxy-3-phenylpropanoyl-coenzyme A(4−)ChEBI
β-hydroxyphenylpropanoyl-coenzyme A(4−)ChEBI
3-hydroxy-3-phenylpropionyl-coenzyme A(4−)ChEBI
Manual XrefsDatabases
CPD-513MetaCyc