Structure database (LMSD)

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LM IDLMPK12130032
Common NameCernuoside
Systematic Name-
Synonyms-
Exact Mass
448.1006 (neutral)    Calculate m/z:
FormulaC21H20O11
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607764
METABOLOMICS IDFL1AACGS0001
InChIKeyZZERRGHHDDWLEN-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)31-13-6-9(23)5-12-16(13)1
7(26)14(30-12)4-8-1-2-10(24)11(25)3-8/h1-6,15,18-25,27-29H,7H2/t15?,18-,19+,20?,
21-/m1/s1
SMILESC12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C=C(O)C=C2O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
376.19Topological Polar
Surface Area
190.51Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
11
 logP1.32Molar
Refractivity
108.26