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CHEBI:31103 - 3,5-dihydroxyphenylacetyl-CoA

ChEBI IDCHEBI:31103
ChEBI Name3,5-dihydroxyphenylacetyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,5-dihydroxyphenylacetic acid.
Last Modified9 April 2015
DownloadsMolfile
FormulaC29H42N7O19P3S
Net Charge0
Average Mass917.674
Monoisotopic Mass917.14690
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)Cc1cc(O)cc(O)c1
InChIInChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)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/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t18-,22-,23-,24+,28-/m1/s1
InChIKeyMAFTTXQJASXWBB-CECATXLMSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3,5-dihydroxyphenylacetyl-CoA (CHEBI:31103) is a acyl-CoA (CHEBI:17984)
3,5-dihydroxyphenylacetyl-CoA (CHEBI:31103) is conjugate acid of 3,5-dihydroxyphenylacetyl-CoA(4−) (CHEBI:84554)
Incoming Relation(s)
3,5-dihydroxyphenylacetyl-CoA(4−) (CHEBI:84554) is conjugate base of 3,5-dihydroxyphenylacetyl-CoA (CHEBI:31103)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(3,5-dihydroxyphenyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Manual XrefsDatabases
C12324KEGG COMPOUND