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CHEBI:142890 - vanilloyl-CoA

ChEBI IDCHEBI:142890
ChEBI Namevanilloyl-CoA
Stars
DefinitionA member of the class of benzoyl-CoAs having 4-hydroxy-3-methoxybenzoyl (also known as vanilloyl) as the aroyl group. A potential intermediate of vanillate biosynthesis.
Last Modified12 January 2019
Submitterfermza
DownloadsMolfile
FormulaC29H42N7O19P3S
Net Charge0
Average Mass917.674
Monoisotopic Mass917.14690
SMILESCOc1cc(C(=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/C29H42N7O19P3S/c1-29(2,23(40)26(41)32-7-6-19(38)31-8-9-59-28(42)15-4-5-16(37)17(10-15)50-3)12-52-58(48,49)55-57(46,47)51-11-18-22(54-56(43,44)45)21(39)27(53-18)36-14-35-20-24(30)33-13-34-25(20)36/h4-5,10,13-14,18,21-23,27,37,39-40H,6-9,11-12H2,1-3H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,21-,22-,23+,27-/m1/s1
InChIKeyXMVRFZVBKZKBQS-SXQYHYLKSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
vanilloyl-CoA (CHEBI:142890) is a benzoyl-CoAs (CHEBI:22736)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxy-3-methoxybenzoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
4-hydroxy-3-methoxybenzoyl-CoAChEBI
vanilloyl-coenzyme AChEBI
4-hydroxy-3-methoxybenzoyl-coenzyme AChEBI
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} 4-hydroxy-3-methoxybenzenecarbothioateIUPAC
vanillyl-CoAChEBI
Citations