EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:168021 - 1-O-Sinapoylglucose

ChEBI IDCHEBI:168021
ChEBI Name1-O-Sinapoylglucose
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H22O10
Net Charge0
Average Mass386.353
Monoisotopic Mass386.12130
SMILESCOc1cc(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+
InChIKeyXRKBRPFTFKKHEF-ONEGZZNKSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
1-O-Sinapoylglucose (CHEBI:168021) has functional parent hydroxycinnamic acid (CHEBI:24689)
1-O-Sinapoylglucose (CHEBI:168021) is a glycoside (CHEBI:24400)
IUPAC Name 
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Manual XrefsDatabases
HMDB0041175HMDB
24785464ChemSpider