Structure Database (LMSD)

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
Synonyms
  • 2-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan
  • 2-dimethylallylglycinol
  • Glyceocarpin
LM ID
LMPK12070004
Formula
C20H20O5
Exact Mass
Calculate m/z
340.131075
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

String Representations

InChiKey (Click to copy)
TUXXPRXOVFCNPC-VQTJNVASSA-N
InChi (Click to copy)
InChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1
SMILES (Click to copy)
C1C2[C@]3([H])OC4C(=CC=C(O)C=4)[C@]3(O)COC=2C=C(O)C=1C/C=C(\C)/C

Other Databases

KEGG ID
C15509
CHEBI ID
50118
PubChem CID
10617107

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 308.79
Topological Polar Surface Area 83.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.60
Molar Refractivity 92.60

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Created at
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Updated at
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