Structure Database (LMSD)

Common Name
Philenopteran
Systematic Name
3,9-Dihydroxy-7,10-dimethoxypterocarpan
Synonyms
LM ID
LMPK12070058
Formula
C17H16O6
Exact Mass
Calculate m/z
316.09469
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)
ANISVKAXQQBELV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O6/c1-20-13-6-11(19)16(21-2)17-14(13)10-7-22-12-5-8(18)3-4-9(12)15(10)23-17/h3-6,10,15,18-19H,7H2,1-2H3
SMILES (Click to copy)
C1(O)C=CC2C3OC4=C(OC)C(O)=CC(OC)=C4C3COC=2C=1

Other Databases

METABOLOMICS ID
FLID1LNS0001
PubChem CID
12314156

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 268.32
Topological Polar Surface Area 81.52
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.01
Molar Refractivity 81.41

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Updated at
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