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CHEBI:142396 - trans-feruloylacetyl-CoA

ChEBI IDCHEBI:142396
ChEBI Nametrans-feruloylacetyl-CoA
Stars
ASCII Nametrans-feruloylacetyl-CoA
DefinitionA feruloylacetyl-CoA in which the double bond of the feruloyl group has trans configuration.
Last Modified4 October 2018
SubmitterGareth Owen
DownloadsMolfile
FormulaC33H46N7O20P3S
Net Charge0
Average Mass985.749
Monoisotopic Mass985.17312
SMILESCOc1cc(/C=C/C(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/b6-4+/t22-,26-,27-,28?,32-/m1/s1
InChIKeyKBVPPTKWCRMUEW-MKBARTHHSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
trans-feruloylacetyl-CoA (CHEBI:142396) is a feruloylacetyl-CoA (CHEBI:71236)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(4E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
S-{1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3λ5,5λ5-diphosphaheptadecan-17-yl} (4E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enethioateIUPAC
trans-feruloylacetyl-coenzyme AChEBI
(E)-feruloylacetyl-CoAChEBI
Manual XrefsDatabases
CPD-12180MetaCyc