Structure database (LMSD)

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LM IDLMPK12100035
Common Name-
Systematic Name5,2',4',5'-Tetrahydroxy-7-methoxy-4-phenylcoumarin 5-O-glucoside
Synonyms-
Exact Mass
478.1111 (neutral)    Calculate m/z:
FormulaC22H22O12
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID44257544
METABOLOMICS IDFLNAALGS0001
InChIKeyLKCRMORFQZVSHE-AKJGCJRBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H22O12/c1-31-8-2-14-18(10(5-17(27)32-14)9-4-12(25)13(26)6-11(9)24)15
(3-8)33-22-21(30)20(29)19(28)16(7-23)34-22/h2-6,16,19-26,28-30H,7H2,1H3/t16?,19-
,20+,21?,22-/m1/s1
SMILESC1(OC)C=C(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C2C(C3C(O)=CC(O)=C(O)C=3)=CC(=O)OC=
2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings4Aromatic Rings3Rotatable Bonds5
 van der Waals
Molecular Volume
391.38Topological Polar
Surface Area
201.58Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
12
 logP2.38Molar
Refractivity
117.02