Structure Database (LMSD)

Common Name
2-Hydroxy-4-methoxypterocarpin
Systematic Name
2-Hydroxy-3,4-dimethoxy-8,9-methylenedioxypterocarpan
Synonyms
LM ID
LMPK12070090
Formula
C18H16O7
Exact Mass
Calculate m/z
344.089605
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)
GPFUEUABGPAZKE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-20-17-11(19)3-9-15-10(6-22-16(9)18(17)21-2)8-4-13-14(24-7-23-13)5-12(8)25-15/h3-5,10,15,19H,6-7H2,1-2H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OCC3C4C=C5OCOC5=CC=4OC3C=2C=C1O

Other Databases

METABOLOMICS ID
FLID4CNS0001
PubChem CID
44257464

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 282.05
Topological Polar Surface Area 83.89
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.03
Molar Refractivity 85.87

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Updated at
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