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CHEBI:31136 - 5-hydroxyferuloyl-CoA

ChEBI IDCHEBI:31136
ChEBI Name5-hydroxyferuloyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-hydroxyferulic acid.
Last Modified3 August 2014
DownloadsMolfile
FormulaC31H44N7O20P3S
Net Charge0
Average Mass959.711
Monoisotopic Mass959.15747
SMILESCOc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)cc(O)c1O
InChIInChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t19-,24-,25-,26+,30-/m1/s1
InChIKeyILSPFIPSQSFPCN-PVMJKYSESA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
5-hydroxyferuloyl-CoA (CHEBI:31136) has functional parent 5-hydroxyferulic acid (CHEBI:20582)
5-hydroxyferuloyl-CoA (CHEBI:31136) is a acyl-CoA (CHEBI:17984)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
5-Hydroxyferuloyl-CoAKEGG COMPOUND
5-hydroxyferuloyl-coenzyme AChemIDplus
S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoyl]-CoAChEBI
S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoyl]-coenzyme AChEBI
S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]-CoAChEBI
S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]-coenzyme AChEBI
Manual XrefsDatabases
C12203KEGG COMPOUND
FREPDBeChem
C00007361KNApSAcK
Registry NumbersSources
Reaxys:7683506Reaxys
CAS:59862-14-5KEGG COMPOUND
CAS:59862-14-5ChemIDplus
Citations