Structure database (LMSD)

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LM IDLMPK12070045
Common NameNeorautenane
Systematic Name-
SynonymsNeorautenaan
Exact Mass
350.1154 (neutral)    Calculate m/z:
FormulaC21H18O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID4253574
METABOLOMICS IDFLID1CNP0001
InChIKeyOYJSNPOSPVUTQQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H18O5/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/h3-8,14,20H,9-10H2,1-2H3
SMILESC12OC(C)(C)C=CC1=CC1C3OC4=CC5OCOC=5C=C4C3COC=1C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings6Aromatic Rings2Rotatable Bonds0
 van der Waals
Molecular Volume
301.37Topological Polar
Surface Area
56.50Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP4.78Molar
Refractivity
95.36