Structure database (LMSD)

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LM IDLMPK12070022
Common NameHemileiocarpin
Systematic Name-
Synonyms-
Exact Mass
336.1362 (neutral)    Calculate m/z:
FormulaC21H20O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID629440
METABOLOMICS IDFLID1ANP0003
InChIKeyLQTXWAQTXRQFQG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O4/c1-21(2)9-8-14-17(25-21)7-6-15-19(14)23-11-16-13-5-4-12(22-3)1
0-18(13)24-20(15)16/h4-10,16,20H,11H2,1-3H3
SMILESC12OC(C)(C)C=CC=1C1OCC3C4=CC=C(OC)C=C4OC3C=1C=C2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings5Aromatic Rings2Rotatable Bonds1
 van der Waals
Molecular Volume
304.94Topological Polar
Surface Area
43.13Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP5.06Molar
Refractivity
95.78