Met001782: Pedaliin
Metabolite Information
Name
Pedaliin
IUPAC Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular Formula
C22H22O12
Molecular Weight
478.4
Exact Mass
478.1111261
SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
InChIKey
WLDSVYQTJXGHOT-GSVZXUNASA-N
InChI
InChI=1S/C22H22O12/c1-31-14-6-13-16(11(26)5-12(32-13)8-2-3-9(24)10(25)4-8)18(28)21(14)34-22-20(30)19(29)17(27)15(7-23)33-22/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22+/m1/s1
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Phenylpropanoids and polyketides
Class:
Flavonoids
Subclass:
Flavonoid glycosides
Crops containing this metabolite
blueberry
broccoli
cucumber
garlic
grape
okra
onion
parsley
turnip
broccoli
cucumber
garlic
grape
okra
onion
parsley
turnip
Metabolite Spectrum Accession Label