CHEBI:197069 - Quercetin 3-galactoside-7-neohesperidoside

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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 Quercetin 3-galactoside-7-neohesperidoside
ChEBI ID CHEBI:197069
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H40O21
Net Charge 0
Average Mass 772.662
Monoisotopic Mass 772.20621
InChI InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(48-9)54-30-25(45)21(41)17(8-35)52-33(30)49-11-5-14(38)18-15(6-11)50-28(10-2-3-12(36)13(37)4-10)29(22(18)42)53-32-27(47)24(44)20(40)16(7-34)51-32/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9?,16?,17?,19-,20-,21+,23-,24?,25-,26?,27?,30?,31-,32-,33+/m0/s1
InChIKey RDLKKCHYZFDJST-IBRLIKOXSA-N
SMILES O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@H](O)C(O)C4O)CO)C(=O)C3=C(O)C2)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC([C@H](O)[C@H](O)C6O)C
Metabolite of Species Details
Cannabis sativa (NCBI:txid3483) Found in inflorescence (BTO:0000628). of strain Cannabis sativa var. DMG265 See: MetaboLights Study
ChEBI Ontology
Outgoing Quercetin 3-galactoside-7-neohesperidoside (CHEBI:197069) is a flavonoids (CHEBI:72544)
Quercetin 3-galactoside-7-neohesperidoside (CHEBI:197069) is a glycoside (CHEBI:24400)
IUPAC Name
7-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Manual Xrefs Databases
24844791 ChemSpider
LMPK12112064 LIPID MAPS
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