Structure database (LMSD)

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LM IDLMPK12100012
Common NameSerratin 7-O-glucoside
Systematic Name5,7-Dihydroxy-4-phenylcoumarin 7-O-glucoside
Synonyms-
Exact Mass
416.1107 (neutral)    Calculate m/z:
FormulaC21H20O9
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID44257537
METABOLOMICS IDFLNAA9GS0001
InChIKeyKEEXAAKXZAAECE-VVWFOWEGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O9/c22-9-15-18(25)19(26)20(27)21(30-15)28-11-6-13(23)17-12(10-4-2
-1-3-5-10)8-16(24)29-14(17)7-11/h1-8,15,18-23,25-27H,9H2/t15?,18-,19+,20?,21-/m1
/s1
SMILESO([C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)C1C=C(O)C2C(C3C=CC=CC=3)=CC(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
347.71Topological Polar
Surface Area
151.89Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP2.96Molar
Refractivity
107.14