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CHEBI:73500 - 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4−)

ChEBI IDCHEBI:73500
ChEBI Name3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4−)
Stars
ASCII Name3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4-)
DefinitionAn acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA; major species at pH 7.3.
Last Modified24 November 2014
SubmitterEugeni Belda
DownloadsMolfile
FormulaC30H40N7O19P3S
Net Charge-4
Average Mass927.669
Monoisotopic Mass927.13345
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)c1ccc(O)cc1
InChIInChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,18-19,23-25,29,38-39,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t18?,19-,23-,24-,25+,29-/m1/s1
InChIKeyVDDFXUMTXCQMFM-NVQRUNIKSA-J
ChEBI Ontology
Outgoing Relation(s)
3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4−) (CHEBI:73500) is a acyl-CoA(4−) (CHEBI:58342)
3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4−) (CHEBI:73500) is conjugate base of 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA (CHEBI:73549)
Incoming Relation(s)
3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA (CHEBI:73549) is conjugate acid of 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4−) (CHEBI:73500)
Synonyms  Source
3-hydroxy-3-(4-hydroxyphenyl)propanoyl-coenzyme A(4−)ChEBI
3-hydroxy-3-(4-hydroxyphenyl)propanoyl-CoA(4−)ChEBI
3-hydroxy-3-(4-hydroxyphenyl)propionyl-coenzyme A(4−)ChEBI
3-(4-hydroxyphenyl)-3-hydroxy-propionyl-CoAMetaCyc
UniProt Name  Source
3-hydroxy-3-(4-hydroxyphenyl)propanoyl-CoAUniProt
Manual XrefsDatabases
CPD-12199MetaCyc