CHEBI:169147 - Neocuscutoside C

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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 Neocuscutoside C
ChEBI ID CHEBI:169147
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H38O17
Net Charge 0
Average Mass 694.639
Monoisotopic Mass 694.21090
InChI InChI=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
InChIKey YIGQNWGFLQZODP-UHFFFAOYSA-N
SMILES O1C(C2C(C(OC2)C3=CC=4OCOC4C=C3)C1)C=5C(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)=CC=8OCOC8C5
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 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 Xref Database
HMDB0041599 HMDB
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