CHEBI:168637 - 3,7-Dihydroxy-4,5-dimethoxy-8-prenylflavan 7-O-beta-D-glucopyranoside

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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 3,7-Dihydroxy-4,5-dimethoxy-8-prenylflavan 7-O-beta-D-glucopyranoside
ChEBI ID CHEBI:168637
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H36O11
Net Charge 0
Average Mass 548.585
Monoisotopic Mass 548.22576
InChI InChI=1S/C28H36O11/c1-13(2)5-10-16-17(37-28-23(33)22(32)21(31)19(12-29)38-28)11-18(35-3)20-26(16)39-25(24(34)27(20)36-4)14-6-8-15(30)9-7-14/h5-9,11,19,21-25,27-34H,10,12H2,1-4H3/t19?,21-,22+,23?,24-,25-,27+,28-/m1/s1
InChIKey XNNDZBMILDKUOB-XYZYWUDSSA-N
SMILES O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=C3O[C@@H]([C@@H](O)[C@@H](OC)C3=C(OC)C2)C4=CC=C(O)C=C4)CC=C(C)C)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 3,7-Dihydroxy-4,5-dimethoxy-8-prenylflavan 7-O-beta-D-glucopyranoside (CHEBI:168637) is a flavonoids (CHEBI:72544)
3,7-Dihydroxy-4,5-dimethoxy-8-prenylflavan 7-O-beta-D-glucopyranoside (CHEBI:168637) is a glycoside (CHEBI:24400)
IUPAC Name
(2S,4S,5S)-2-[[(2R,3S,4S)-3-hydroxy-2-(4-hydroxyphenyl)-4,5-dimethoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual Xrefs Databases
24842628 ChemSpider
LMPK12020215 LIPID MAPS
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