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CHEBI:142889 - 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoyl-CoA

ChEBI IDCHEBI:142889
ChEBI Name3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoic acid (vanilloylacetic acid). It is a potential intermediate in vanillate synthesis.
Last Modified15 January 2019
Submitterfermza
DownloadsMolfile
FormulaC31H44N7O20P3S
Net Charge0
Average Mass959.711
Monoisotopic Mass959.15747
SMILESCOc1cc(C(=O)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/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,20,24-26,30,39,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t20-,24-,25-,26+,30-/m1/s1
InChIKeyCLQAESJQGIYFCS-HSJNEKGZSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoyl-CoA (CHEBI:142889) has functional parent vanilloylacetic acid (CHEBI:142914)
3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoyl-CoA (CHEBI:142889) is a acyl-CoA (CHEBI:17984)
Synonyms  Source
4-hydroxy-3-methoxyphenyl-β-ketopropionyl-CoAChEBI
S-{(9R)-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} 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanethioateIUPAC
vanilloylacetyl-CoAChEBI
3-(4-hydroxy-3-methoxyphenyl)-3-oxopropionyl-coenzyme AChEBI
3-(4-hydroxy-3-methoxyphenyl)-3-oxopropionyl-CoAChEBI
3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoyl-coenzyme AChEBI