Structure database (LMSD)

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LM IDLMPK12100040
Common Name-
Systematic Name5-Hydroxy-7,4'-dimethoxy-4-phenylcoumarin 5-O-galactoside
Synonyms-
Exact Mass
460.1370 (neutral)    Calculate m/z:
FormulaC23H24O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID44257547
METABOLOMICS IDFLNACBGS0001
InChIKeyLQWQTQBLAULEDT-MTTUEESVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-9-18(25)31-15-7-13(30-2)8-16(19(14)
15)32-23-22(28)21(27)20(26)17(10-24)33-23/h3-9,17,20-24,26-28H,10H2,1-2H3/t17?,2
0-,21-,22?,23+/m0/s1
SMILESC1(OC)C=C(O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C2C(C3C=CC(OC)=CC=3)=CC(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings3Rotatable Bonds6
 van der Waals
Molecular Volume
391.10Topological Polar
Surface Area
150.12Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
10
 logP3.27Molar
Refractivity
118.58