Structure database (LMSD)

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LM IDLMPK12070021
Common NameNeorautenol
Systematic Name-
Synonyms-
Exact Mass
322.1205 (neutral)    Calculate m/z:
FormulaC20H18O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID15382623
METABOLOMICS IDFLID1ANP0002
InChIKeyOGFFMQWYZCTXCM-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-17(9-16(11)24-20)22-10-15-13-4-3-12(21)8-1
8(13)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3
SMILESC12OC(C)(C)C=CC1=CC1C3OC4=CC(O)=CC=C4C3COC=1C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings5Aromatic Rings2Rotatable Bonds0
 van der Waals
Molecular Volume
287.64Topological Polar
Surface Area
54.13Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP4.76Molar
Refractivity
90.90