Structure database (LMSD)

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LM IDLMPK12100041
Common Name-
Systematic Name5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin 5-O-glucoside
Synonyms-
Exact Mass
462.1162 (neutral)    Calculate m/z:
FormulaC22H22O11
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID44257548
METABOLOMICS IDFLNACCGS0001
InChIKeyJZBHUVGJBWDUSA-AKJGCJRBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H22O11/c1-30-10-5-14-18(11(7-17(26)31-14)9-2-3-12(24)13(25)4-9)15(6-
10)32-22-21(29)20(28)19(27)16(8-23)33-22/h2-7,16,19-25,27-29H,8H2,1H3/t16?,19-,2
0+,21?,22-/m1/s1
SMILESC1(OC)C=C(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C2C(C3C=C(O)C(O)=CC=3)=CC(=O)OC=2C=
1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings3Rotatable Bonds5
 van der Waals
Molecular Volume
382.59Topological Polar
Surface Area
181.35Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
11
 logP2.68Molar
Refractivity
115.35