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CHEBI:189812 - Isoswertisin 2''-O-(2'''-methylbutyrate)

ChEBI IDCHEBI:189812
ChEBI NameIsoswertisin 2''-O-(2'''-methylbutyrate)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H30O11
Net Charge0
Average Mass530.526
Monoisotopic Mass530.17881
SMILES[H][C@@]1(c2c(OC)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)OC(CO)[C@@H](O)[C@H](O)C1OC(=O)C(C)CC
InChIInChI=1S/C27H30O11/c1-4-12(2)27(34)38-26-23(33)22(32)19(11-28)37-25(26)21-18(35-3)10-16(31)20-15(30)9-17(36-24(20)21)13-5-7-14(29)8-6-13/h5-10,12,19,22-23,25-26,28-29,31-33H,4,11H2,1-3H3/t12?,19?,22-,23+,25+,26?/m1/s1
InChIKeyNMPAISVEPHNOCP-KUNYTNOMSA-N
Species of MetaboliteComponentSourceComments
Sarcophaga peregrina (ncbitaxon:7386) Whole Organism (NCIT:C13413) MetaboLights (MTBLS4102)
ChEBI Ontology
Outgoing Relation(s)
Isoswertisin 2''-O-(2'''-methylbutyrate) (CHEBI:189812) is a C-glycosyl compound (CHEBI:20857)
Isoswertisin 2''-O-(2'''-methylbutyrate) (CHEBI:189812) is a flavonoids (CHEBI:72544)
IUPAC Name 
[(2S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-8-yl]-6-(hydroxymethyl)oxan-3-yl] 2-methylbutanoate
Manual XrefsDatabases
24843961ChemSpider
LMPK12111000LIPID MAPS