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CHEBI:188294 - Myricetin 3,7-diglucuronide

ChEBI IDCHEBI:188294
ChEBI NameMyricetin 3,7-diglucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H26O20
Net Charge0
Average Mass670.485
Monoisotopic Mass670.10174
SMILESO=C(O)C1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O[C@@H]4OC(C(=O)O)[C@@H](O)[C@H](O)C4O)cc(O)c3c2=O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C27H26O20/c28-7-3-6(43-26-18(37)14(33)16(35)22(46-26)24(39)40)4-10-11(7)13(32)21(20(44-10)5-1-8(29)12(31)9(30)2-5)45-27-19(38)15(34)17(36)23(47-27)25(41)42/h1-4,14-19,22-23,26-31,33-38H,(H,39,40)(H,41,42)/t14-,15?,16-,17-,18?,19?,22?,23?,26+,27+/m0/s1
InChIKeyJONQSBBWXLTYCR-QPVOSLSQSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
Myricetin 3,7-diglucuronide (CHEBI:188294) is a flavonoids (CHEBI:72544)
Myricetin 3,7-diglucuronide (CHEBI:188294) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(3S,4S,6S)-6-[3-[(2S,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
24845131ChemSpider
LMPK12112443LIPID MAPS