EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:189473 - Verbascoside A

ChEBI IDCHEBI:189473
ChEBI NameVerbascoside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H40O16
Net Charge0
Average Mass668.645
Monoisotopic Mass668.23164
SMILES[H][C@]12[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@]1([H])[C@H](O[C@@H]1O[C@@H](C)[C@H](OC(=O)/C=C/c3ccc(OC)cc3)[C@@H](O)[C@H]1O)[C@]1([H])O[C@]21CO
InChIInChI=1S/C31H40O16/c1-13-25(44-18(34)8-5-14-3-6-15(40-2)7-4-14)22(37)24(39)29(42-13)45-26-16-9-10-41-28(19(16)31(12-33)27(26)47-31)46-30-23(38)21(36)20(35)17(11-32)43-30/h3-10,13,16-17,19-30,32-33,35-39H,11-12H2,1-2H3/b8-5+/t13-,16+,17+,19+,20+,21-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31+/m0/s1
InChIKeyRTCISXKUWWQSRF-FKGKEHBJSA-N
Species of MetaboliteComponentSourceComments
Oryza sativa (ncbitaxon:4530) leaf sheath (BTO:0005094) MetaboLights (MTBLS3518)
ChEBI Ontology
Outgoing Relation(s)
Verbascoside A (CHEBI:189473) is a cinnamate ester (CHEBI:36087)
IUPAC Name 
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
Manual XrefsDatabases
22913222ChemSpider