Structure database (LMSD)

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LM IDLMPK12100033
Common Name-
Systematic Name5,7,3',4'-Tetrahydroxy-4-phenylcoumarin 5-O-glucoside
Synonyms-
Exact Mass
448.1006 (neutral)    Calculate m/z:
FormulaC21H20O11
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID44257543
METABOLOMICS IDFLNAACGS0001
InChIKeyVAPVFWUBNBLVMB-VVWFOWEGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)31-14-5-9(23)4-13-17(14)1
0(6-16(26)30-13)8-1-2-11(24)12(25)3-8/h1-6,15,18-25,27-29H,7H2/t15?,18-,19+,20?,
21-/m1/s1
SMILESC1(O)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 Atoms32Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
365.29Topological Polar
Surface Area
192.35Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
11
 logP2.37Molar
Refractivity
110.47