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CHEBI:187119 - Nirurin

ChEBI IDCHEBI:187119
ChEBI NameNirurin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H40O15
Net Charge0
Average Mass664.657
Monoisotopic Mass664.23672
SMILESCC(C)=CCc1c(O)c(O)c(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)c2c1OC(c1ccc(O)cc1)CC2=O
InChIInChI=1S/C32H40O15/c1-12(2)4-9-16-22(36)26(40)30(20-17(34)10-18(45-29(16)20)14-5-7-15(33)8-6-14)47-32-28(42)25(39)23(37)19(46-32)11-43-31-27(41)24(38)21(35)13(3)44-31/h4-8,13,18-19,21,23-25,27-28,31-33,35-42H,9-11H2,1-3H3
InChIKeyPOYMCXRWXZAMNO-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Nirurin (CHEBI:187119) is a flavonoids (CHEBI:72544)
Nirurin (CHEBI:187119) is a glycoside (CHEBI:24400)
IUPAC Name 
6,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Manual XrefsDatabases
111962ChemSpider
Registry NumbersSources
CAS:96253-68-8ChemIDplus