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CHEBI:14261 - feruloyl-CoA

ChEBI IDCHEBI:14261
ChEBI Nameferuloyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ferulic acid.
Last Modified11 August 2011
DownloadsMolfile
FormulaC31H44N7O19P3S
Net Charge0
Average Mass943.712
Monoisotopic Mass943.16255
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)ccc1O
InChIInChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1
InChIKeyGBXZVJQQDAJGSO-HSJNEKGZSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
feruloyl-CoA (CHEBI:14261) has functional parent trans-ferulic acid (CHEBI:17620)
feruloyl-CoA (CHEBI:14261) has functional parent coenzyme A (CHEBI:15346)
feruloyl-CoA (CHEBI:14261) is a acyl-CoA (CHEBI:17984)
feruloyl-CoA (CHEBI:14261) is conjugate acid of feruloyl-CoA(4−) (CHEBI:57276)
Incoming Relation(s)
trans-feruloyl-CoA (CHEBI:15511) is a feruloyl-CoA (CHEBI:14261)
feruloyl-CoA(4−) (CHEBI:57276) is conjugate base of feruloyl-CoA (CHEBI:14261)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
4-hydroxy-3-methoxycinnamoyl-CoAChEBI
4-hydroxy-3-methoxycinnamoyl-coenzyme AChEBI
feruloyl-coenzyme AChEBI
Registry NumbersSources
Reaxys:7683383Reaxys
Citations