Structure database (LMSD)

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LM IDLMPK12130015
Common NameLeptosin
Systematic Name-
Synonyms-
Exact Mass
462.1162 (neutral)    Calculate m/z:
FormulaC22H22O11
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607750
METABOLOMICS IDFL1A3CGS0007
InChIKeyNXOKVARAWXQHGX-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H22O11/c1-30-21-13(32-22-19(29)18(28)17(27)15(8-23)33-22)5-3-10-16(2
6)14(31-20(10)21)7-9-2-4-11(24)12(25)6-9/h2-7,15,17-19,22-25,27-29H,8H2,1H3
SMILESC12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C(OC)=C(OC1OC(CO)C(O)C(O)C1O)C=C2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings2Rotatable Bonds5
 van der Waals
Molecular Volume
393.49Topological Polar
Surface Area
179.51Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
11
 logP1.62Molar
Refractivity
113.15