CHEBI:168209 - Gein

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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 Gein
ChEBI ID CHEBI:168209
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H30O11
Net Charge 0
Average Mass 458.460
Monoisotopic Mass 458.17881
InChI InChI=1S/C21H30O11/c1-3-4-10-5-6-12(13(7-10)28-2)31-21-19(27)17(25)16(24)14(32-21)9-30-20-18(26)15(23)11(22)8-29-20/h3,5-7,11,14-27H,1,4,8-9H2,2H3
InChIKey FSCNUJMKSQHQSY-UHFFFAOYSA-N
SMILES O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)CC=C)COC3OCC(O)C(O)C3O
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 Gein (CHEBI:168209) is a glycoside (CHEBI:24400)
IUPAC Name
2-(2-methoxy-4-prop-2-enylphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
Manual Xref Database
HMDB0029909 HMDB
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