CHEBI:168236 - 3,5,7,3',4'-Pentahydroxy-6-methoxyflavan 3-O-[glucopyranosyl-(4->1)-alpha-D-xylopyranoside]

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ChEBI Name 3,5,7,3',4'-Pentahydroxy-6-methoxyflavan 3-O-[glucopyranosyl-(4->1)-alpha-D-xylopyranoside]
ChEBI ID CHEBI:168236
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H34O16
Net Charge 0
Average Mass 614.553
Monoisotopic Mass 614.18469
InChI InChI=1S/C27H34O16/c1-38-25-13(31)6-14-10(18(25)32)5-15(24(40-14)9-2-3-11(29)12(30)4-9)41-26-22(36)20(34)17(8-39-26)43-27-23(37)21(35)19(33)16(7-28)42-27/h2-4,6,15-17,19-24,26-37H,5,7-8H2,1H3/t15?,16?,17-,19-,20?,21+,22?,23?,24?,26-,27+/m1/s1
InChIKey UATBGOUAROWWQR-RGYOVVGASA-N
SMILES O([C@H]1C(O)C(O)[C@H](OC1)OC2C(OC3=C(C2)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO
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 3,5,7,3',4'-Pentahydroxy-6-methoxyflavan 3-O-[glucopyranosyl-(4->1)-alpha-D-xylopyranoside] (CHEBI:168236) is a flavonoids (CHEBI:72544)
3,5,7,3',4'-Pentahydroxy-6-methoxyflavan 3-O-[glucopyranosyl-(4->1)-alpha-D-xylopyranoside] (CHEBI:168236) is a glycoside (CHEBI:24400)
IUPAC Name
(2S,4S,5S)-2-[(3R,6R)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
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