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CHEBI:185474 - Methylnissolin 3-O-glucoside

Default Structure
ChEBI IDCHEBI:185474
ChEBI NameMethylnissolin 3-O-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H26O10
Net Charge0
Average Mass462.451
Monoisotopic Mass462.15260
SMILESCOc1ccc2c(c1OC)OC1c3ccc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc3OCC21
InChIInChI=1S/C23H26O10/c1-28-14-6-5-11-13-9-30-15-7-10(3-4-12(15)20(13)33-21(11)22(14)29-2)31-23-19(27)18(26)17(25)16(8-24)32-23/h3-7,13,16-20,23-27H,8-9H2,1-2H3/t13?,16?,17-,18+,19?,20?,23-/m1/s1
InChIKeyPCIXSTFFMHVOMF-FPDANSLFSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Methylnissolin 3-O-glucoside (CHEBI:185474) is a pterocarpans (CHEBI:26377)
IUPAC Name 
(2S,4S,5S)-2-[(9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzouro[3,2-c]chromen-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual XrefsDatabases
24842997ChemSpider
LMPK12070036LIPID MAPS