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

ChEBI IDCHEBI:168236
ChEBI Name3,5,7,3',4'-Pentahydroxy-6-methoxyflavan 3-O-[glucopyranosyl-(4->1)-alpha-D-xylopyranoside]
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H34O16
Net Charge0
Average Mass614.553
Monoisotopic Mass614.18469
SMILESCOc1c(O)cc2c(c1O)CC(O[C@H]1OC[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C(O)C1O)C(c1ccc(O)c(O)c1)O2
InChIInChI=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
InChIKeyUATBGOUAROWWQR-RGYOVVGASA-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)
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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24842582ChemSpider
LMPK12020149LIPID MAPS