Structure database (LMSD)

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LM IDLMPK12100039
Common Name-
Systematic Name5,4'-Dihydroxy-7-methoxy-4-phenylcoumarin 5-O-galactoside
Synonyms-
Exact Mass
446.1213 (neutral)    Calculate m/z:
FormulaC22H22O10
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID44257546
METABOLOMICS IDFLNACAGS0001
InChIKeyRHQMMFRZBGVKSM-AWQPHPQLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H22O10/c1-29-12-6-14-18(13(8-17(25)30-14)10-2-4-11(24)5-3-10)15(7-12
)31-22-21(28)20(27)19(26)16(9-23)32-22/h2-8,16,19-24,26-28H,9H2,1H3/t16?,19-,20-
,21?,22+/m0/s1
SMILESC1(OC)C=C(O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C2C(C3C=CC(O)=CC=3)=CC(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings3Rotatable Bonds5
 van der Waals
Molecular Volume
373.80Topological Polar
Surface Area
161.12Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
10
 logP2.97Molar
Refractivity
113.69