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CHEBI:197193 - Quercetin 3-(3'''-benzoylsophoroside)-7-rhamnoside

ChEBI IDCHEBI:197193
ChEBI NameQuercetin 3-(3'''-benzoylsophoroside)-7-rhamnoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H44O22
Net Charge0
Average Mass876.770
Monoisotopic Mass876.23242
SMILESCC1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O[C@@H]4OC(CO)[C@@H](O)C(OC(=O)c5ccccc5)C4O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C40H44O22/c1-14-25(46)29(50)31(52)38(55-14)56-17-10-20(45)24-21(11-17)57-33(16-7-8-18(43)19(44)9-16)35(28(24)49)61-40-36(30(51)26(47)22(12-41)59-40)62-39-32(53)34(27(48)23(13-42)58-39)60-37(54)15-5-3-2-4-6-15/h2-11,14,22-23,25-27,29-32,34,36,38-48,50-53H,12-13H2,1H3/t14?,22?,23?,25-,26+,27+,29-,30-,31?,32?,34?,36?,38-,39-,40-/m0/s1
InChIKeyAZUURFWEIQDHCN-KBSXYIKBSA-N
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
ChEBI Ontology
Outgoing Relation(s)
Quercetin 3-(3'''-benzoylsophoroside)-7-rhamnoside (CHEBI:197193) is a flavonoids (CHEBI:72544)
Quercetin 3-(3'''-benzoylsophoroside)-7-rhamnoside (CHEBI:197193) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,5R)-2-[(2S,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
Manual XrefsDatabases
24844886ChemSpider
LMPK12112161LIPID MAPS