Structure database (LMSD)

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LM IDLMPK12070004
Common Name(6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan
Systematic Name(6aS,11aS)-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,
9(11aH)-triol
Synonyms2-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan; 2-
dimethylallylglycinol; Glyceocarpin
Exact Mass
340.1311 (neutral)    Calculate m/z:
FormulaC20H20O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID10617107
KEGG IDC15509
CHEBI ID50118
InChIKeyTUXXPRXOVFCNPC-VQTJNVASSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-1
8(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1
SMILESC1C2[C@]3([H])OC4C(=CC=C(O)C=4)[C@]3(O)COC=2C=C(O)C=1C/C=C(\C)/C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings2Rotatable Bonds2
 van der Waals
Molecular Volume
308.79Topological Polar
Surface Area
83.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP3.60Molar
Refractivity
92.60