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

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ChEBI Name 3-hydroxy-3-phenylpropionyl-CoA(4−)
ChEBI ID CHEBI:71294
ChEBI ASCII Name 3-hydroxy-3-phenylpropionyl-CoA(4-)
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C30H40N7O18P3S
Net Charge -4
Average Mass 911.66100
Monoisotopic Mass 911.13853
InChI InChI=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
InChIKey AAZZVFONLHYNDZ-NVQRUNIKSA-J
SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccccc1
ChEBI Ontology
Outgoing 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 acid of 3-hydroxy-3-phenylpropionyl-CoA (CHEBI:71290)
Incoming 3-hydroxy-3-phenylpropionyl-CoA (CHEBI:71290) is conjugate base 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 Sources
3-hydroxy-3-phenylpropanoyl-CoA(4−) ChEBI
3-hydroxy-3-phenylpropanoyl-coenzyme A(4−) ChEBI
3-hydroxy-3-phenylpropionyl-coenzyme A(4−) ChEBI
β-hydroxyphenylpropanoyl-CoA(4−) ChEBI
β-hydroxyphenylpropanoyl-coenzyme A(4−) ChEBI
β-hydroxyphenylpropionyl-CoA(4−) ChEBI
β-hydroxyphenylpropionyl-coenzyme A(4−) ChEBI
Manual Xref Database
CPD-513 MetaCyc
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Last Modified
30 November 2012