Structure database (LMSD)

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LM IDLMPK12070020
Common Name(-)-Phaseollin
Systematic Name-
SynonymsPhaseolin
Exact Mass
322.1205 (neutral)    Calculate m/z:
FormulaC20H18O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID91572
METABOLOMICS IDFLID1ANP0001
InChIKeyLWTDZKXXJRRKDG-KXBFYZLASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)1
9(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
SMILESC1(O)=CC2OC[C@@]3([H])C4C=CC5OC(C)(C)C=CC=5C=4O[C@@]3([H])C=2C=C1
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