Structure Database (LMSD)

Common Name
6-Methoxypterocarpin
Systematic Name
(6S,6aS,11aR)-3,6-Dimethoxy-8,9-methylenedioxypterocarpan
Synonyms
LM ID
LMPK12070139
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
DBTYNEYODANUIL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-19-9-3-4-10-12(5-9)24-18(20-2)16-11-6-14-15(22-8-21-14)7-13(11)23-17(10)16/h3-7,16-18H,8H2,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OC(OC)C3C4C=C5OCOC5=CC=4OC3C=2C=C1

Other Databases

METABOLOMICS ID
FLIDHYNS0002
PubChem CID
44257493

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 5
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 273.26
Topological Polar Surface Area 63.66
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 3.29
Molar Refractivity 83.61

Admin

Created at
-
Updated at
-