CHEBI:192914 - Isomollupentin 7-O-glucoside-2''-O-xyloside

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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 Isomollupentin 7-O-glucoside-2''-O-xyloside
ChEBI ID CHEBI:192914
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H36O18
Net Charge 0
Average Mass 696.611
Monoisotopic Mass 696.19016
InChI InChI=1S/C31H36O18/c32-7-18-23(39)25(41)27(43)31(48-18)47-17-6-16-19(12(34)5-15(46-16)10-1-3-11(33)4-2-10)24(40)20(17)28-29(22(38)14(36)8-44-28)49-30-26(42)21(37)13(35)9-45-30/h1-6,13-14,18,21-23,25-33,35-43H,7-9H2/t13-,14+,18?,21+,22+,23-,25+,26?,27?,28+,29?,30+,31-/m1/s1
InChIKey KRNULZZOBAWHRO-YDOYWMJRSA-N
SMILES O(C1[C@@](OC[C@H](O)[C@@H]1O)(C2=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)C=C4OC(=CC(=O)C4=C2O)C5=CC=C(O)C=C5)[H])[C@@H]6OC[C@@H](O)[C@H](O)C6O
Metabolite of Species Details
Cryptomeria (NCBI:txid3368) Found in needle (BTO:0000917). of strain Cryptomeria fortunei Hooibrenk See: MetaboLights Study
ChEBI Ontology
Outgoing Isomollupentin 7-O-glucoside-2''-O-xyloside (CHEBI:192914) is a flavonoids (CHEBI:72544)
Isomollupentin 7-O-glucoside-2''-O-xyloside (CHEBI:192914) is a glycoside (CHEBI:24400)
IUPAC Name
6-[(2S,4S,5S)-4,5-dihydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Manual Xrefs Databases
24843348 ChemSpider
LMPK12110294 LIPID MAPS
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