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CHEBI:169052 - Isomollupentin

ChEBI IDCHEBI:169052
ChEBI NameIsomollupentin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H18O9
Net Charge0
Average Mass402.355
Monoisotopic Mass402.09508
SMILES[H][C@@]1(c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)OC[C@H](O)[C@H](O)C1O
InChIInChI=1S/C20H18O9/c21-9-3-1-8(2-4-9)13-5-10(22)15-14(29-13)6-11(23)16(18(15)26)20-19(27)17(25)12(24)7-28-20/h1-6,12,17,19-21,23-27H,7H2/t12-,17-,19?,20-/m0/s1
InChIKeyIWAWDKXYERYUIS-YKLGVVQGSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Isomollupentin (CHEBI:169052) is a C-glycosyl compound (CHEBI:20857)
Isomollupentin (CHEBI:169052) is a flavonoids (CHEBI:72544)
IUPAC Name 
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
Manual XrefsDatabases
24843250ChemSpider
LMPK12110196LIPID MAPS