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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name (R)-Rutaretin 1'-(6''-sinapoylglucoside)
ChEBI ID CHEBI:168481
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H34O14
Net Charge 0
Average Mass 630.599
Monoisotopic Mass 630.19486
InChI InChI=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+
InChIKey IVHSSCUMYDHEGB-FNORWQNLSA-N
SMILES O(C(C1OC2=C(C1)C=C3C(OC(=O)C=C3)=C2O)(C)C)C4OC(C(O)C(O)C4O)COC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing (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 Xref Database
HMDB0039041 HMDB
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