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CHEBI:168719 - Cassitoroside

ChEBI IDCHEBI:168719
ChEBI NameCassitoroside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H32O14
Net Charge0
Average Mass556.517
Monoisotopic Mass556.17921
SMILESCOc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(OC)c(C(C)=O)c(OC3OCC(O)(CO)C3O)cc2c1
InChIInChI=1S/C25H32O14/c1-10(28)16-13(38-24-22(32)25(33,8-27)9-36-24)5-11-4-12(34-2)6-14(17(11)21(16)35-3)37-23-20(31)19(30)18(29)15(7-26)39-23/h4-6,15,18-20,22-24,26-27,29-33H,7-9H2,1-3H3
InChIKeyPGDDDJBSORSPAG-UHFFFAOYSA-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)
Cassitoroside (CHEBI:168719) is a glycoside (CHEBI:24400)
IUPAC Name 
1-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,6-dimethoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
Manual XrefsDatabases
HMDB0041289HMDB
74886494ChemSpider