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CHEBI:189558 - 3,4-dihydroxyphenylacetyl-CoA(4−)

ChEBI IDCHEBI:189558
ChEBI Name3,4-dihydroxyphenylacetyl-CoA(4−)
Stars
ASCII Name3,4-dihydroxyphenylacetyl-CoA(4-)
DefinitionTetraanion of 3,4-dihydroxyphenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3
SubmitterAnne Morgat
DownloadsMolfile
FormulaC29H38N7O19P3S
Net Charge-4
Average Mass913.642
Monoisotopic Mass913.11780
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)Cc1ccc(O)c(O)c1
InChIInChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-6-5-19(39)31-7-8-59-20(40)10-15-3-4-16(37)17(38)9-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h3-4,9,13-14,18,22-24,28,37-38,41-42H,5-8,10-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t18-,22-,23-,24+,28-/m1/s1
InChIKeyBWFUCVJSCADRJW-CECATXLMSA-J
ChEBI Ontology
Outgoing Relation(s)
3,4-dihydroxyphenylacetyl-CoA(4−) (CHEBI:189558) has functional parent phenylacetyl-CoA(4−) (CHEBI:57390)
3,4-dihydroxyphenylacetyl-CoA(4−) (CHEBI:189558) is a acyl-CoA(4−) (CHEBI:58342)
UniProt Name  Source
3,4-dihydroxyphenylacetyl-CoAUniProt
Manual XrefsDatabases
34-DIHYDROXYPHENYLACETYL-COAMetaCyc
Citations