Structure database (LMSD)

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LM IDLMPK12090040
Common NameDemethylwedelolactone 3-O-glucoside
Systematic Name-
Synonyms-
Exact Mass
462.0798 (neutral)    Calculate m/z:
FormulaC21H18O12
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID44257535
METABOLOMICS IDFLIEACGS0001
InChIKeyHKFFFIWYFPSUML-MKENEEBKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H18O12/c22-5-13-16(26)17(27)18(28)21(33-13)30-6-1-10(25)15-12(2-6)32
-20(29)14-7-3-8(23)9(24)4-11(7)31-19(14)15/h1-4,13,16-18,21-28H,5H2/t13?,16-,17+
,18?,21-/m1/s1
SMILESO([C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C1C=C(O)C2C3OC4C=C(O)C(O)=CC=4C=3C(=O)OC=2C=
1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings4Rotatable Bonds3
 van der Waals
Molecular Volume
350.82Topological Polar
Surface Area
205.49Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
12
 logP2.60Molar
Refractivity
112.31