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CHEBI:168481 - (R)-Rutaretin 1'-(6''-sinapoylglucoside)

ChEBI IDCHEBI:168481
ChEBI Name(R)-Rutaretin 1'-(6''-sinapoylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H34O14
Net Charge0
Average Mass630.599
Monoisotopic Mass630.19486
SMILESCOc1cc(/C=C/C(=O)OCC2OC(OC(C)(C)C3Cc4cc5ccc(=O)oc5c(O)c4O3)C(O)C(O)C2O)cc(OC)c1O
InChIInChI=1S/C31H34O14/c1-31(2,20-12-16-11-15-6-8-22(33)44-28(15)27(38)29(16)43-20)45-30-26(37)25(36)24(35)19(42-30)13-41-21(32)7-5-14-9-17(39-3)23(34)18(10-14)40-4/h5-11,19-20,24-26,30,34-38H,12-13H2,1-4H3/b7-5+
InChIKeyIVHSSCUMYDHEGB-FNORWQNLSA-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)
(R)-Rutaretin 1'-(6''-sinapoylglucoside) (CHEBI:168481) is a psoralens (CHEBI:26369)
IUPAC Name 
[3,4,5-trihydroxy-6-[2-(9-hydroxy-7-oxo-2,3-dihydrouro[3,2-g]chromen-2-yl)propan-2-yloxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Manual XrefsDatabases
HMDB0039041HMDB