Structure database (LMSD)

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LM IDLMPK12070047
Common NameNeorautane
Systematic Name-
Synonyms-
Exact Mass
352.1311 (neutral)    Calculate m/z:
FormulaC21H20O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID362033
METABOLOMICS IDFLID1CNP0003
InChIKeyBGWFJLDAZBGWOL-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H20O5/c1-21(2)4-3-11-5-13-16(7-15(11)26-21)22-9-14-12-6-18-19(24-10-23-18)8-17(12)25-20(13)14/h5-8,14,20H,3-4,9-10H2,1-2H3
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SMILES
C12OC(C)(C)CCC1=CC1C3OC4=CC5OCOC=5C=C4C3COC=1C=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings6Aromatic Rings2Rotatable Bonds0
 van der Waals
Molecular Volume
304.01Topological Polar
Surface Area
56.50Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP4.70Molar
Refractivity
94.64