EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:185018 - Isorhamnetin 3-(6''-malonylglucoside)

ChEBI IDCHEBI:185018
ChEBI NameIsorhamnetin 3-(6''-malonylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H24O15
Net Charge0
Average Mass564.452
Monoisotopic Mass564.11152
SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)C(O)C2O)ccc1O
InChIInChI=1S/C25H24O15/c1-36-13-4-9(2-3-11(13)27)23-24(20(33)18-12(28)5-10(26)6-14(18)38-23)40-25-22(35)21(34)19(32)15(39-25)8-37-17(31)7-16(29)30/h2-6,15,19,21-22,25-28,32,34-35H,7-8H2,1H3,(H,29,30)/t15-,19-,21?,22?,25+/m1/s1
InChIKeyQCPKSTMYFZPGOX-HWBQBTOLSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Isorhamnetin 3-(6''-malonylglucoside) (CHEBI:185018) is a flavonoids (CHEBI:72544)
Isorhamnetin 3-(6''-malonylglucoside) (CHEBI:185018) is a glycoside (CHEBI:24400)
IUPAC Name 
3-[[(2R,3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Manual XrefsDatabases
24843624ChemSpider
LMPK12110589LIPID MAPS