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CHEBI:169147 - Neocuscutoside C

ChEBI IDCHEBI:169147
ChEBI NameNeocuscutoside C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H38O17
Net Charge0
Average Mass694.639
Monoisotopic Mass694.21090
SMILESOCC1OC(OCC2OC(Oc3cc4c(cc3C3OCC5C(c6ccc7c(c6)OCO7)OCC35)OCO4)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C32H38O17/c33-6-21-23(34)25(36)27(38)31(48-21)42-9-22-24(35)26(37)28(39)32(49-22)47-17-5-20-19(45-11-46-20)4-13(17)30-15-8-40-29(14(15)7-41-30)12-1-2-16-18(3-12)44-10-43-16/h1-5,14-15,21-39H,6-11H2
InChIKeyYIGQNWGFLQZODP-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)
Neocuscutoside C (CHEBI:169147) is a glycoside (CHEBI:24400)
Neocuscutoside C (CHEBI:169147) is a lignan (CHEBI:25036)
IUPAC Name 
2-[[6-[[6-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-6-yl]-1,3-benzodioxol-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
HMDB0041599HMDB