CHEBI:197223 - Quercetin 3-glucuronide-7-rutinoside

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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-glucuronide-7-rutinoside
ChEBI ID CHEBI:197223
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H38O22
Net Charge 0
Average Mass 786.645
Monoisotopic Mass 786.18547
InChI InChI=1S/C33H38O22/c1-8-17(37)20(40)24(44)31(50-8)49-7-15-18(38)21(41)25(45)32(53-15)51-10-5-13(36)16-14(6-10)52-27(9-2-3-11(34)12(35)4-9)28(19(16)39)54-33-26(46)22(42)23(43)29(55-33)30(47)48/h2-6,8,15,17-18,20-26,29,31-38,40-46H,7H2,1H3,(H,47,48)/t8-,15?,17-,18+,20?,21-,22?,23-,24?,25?,26?,29?,31+,32+,33+/m0/s1
InChIKey KEMVXZFKRXUWEW-YXBFVRRBSA-N
SMILES O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC([C@@H](O)C(O)C4O)C(O)=O)C(=O)C3=C(O)C2)C5=CC(O)=C(O)C=C5)CO[C@@H]6O[C@H]([C@H](O)C(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-glucuronide-7-rutinoside (CHEBI:197223) is a flavonoids (CHEBI:72544)
Quercetin 3-glucuronide-7-rutinoside (CHEBI:197223) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name
(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xrefs Databases
24844930 ChemSpider
LMPK12112210 LIPID MAPS
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