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CHEBI:186114 - Casticin 3'-glucoside

ChEBI IDCHEBI:186114
ChEBI NameCasticin 3'-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H28O13
Net Charge0
Average Mass536.486
Monoisotopic Mass536.15299
SMILESCOc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C25H28O13/c1-32-11-6-5-10(7-12(11)37-25-21(31)20(30)17(27)15(9-26)38-25)22-24(35-4)19(29)16-13(36-22)8-14(33-2)23(34-3)18(16)28/h5-8,15,17,20-21,25-28,30-31H,9H2,1-4H3/t15?,17-,20-,21?,25+/m0/s1
InChIKeyXLAIEMDZJHCSTR-QBBPXNTOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Casticin 3'-glucoside (CHEBI:186114) is a flavonoids (CHEBI:72544)
Casticin 3'-glucoside (CHEBI:186114) is a glycoside (CHEBI:24400)
IUPAC Name 
5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Manual XrefsDatabases
24845537ChemSpider
LMPK12112940LIPID MAPS