Structure Database (LMSD)

Systematic Name
(6aR,11aR)-8-Hydroxy-3,9-dimethoxypterocarpan
Synonyms
LM ID
LMPK12070057
Formula
C17H16O5
Exact Mass
Calculate m/z
300.099775
Status
Active
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)
KIKDCPYSYOMXEJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-19-9-3-4-10-14(5-9)21-8-12-11-6-13(18)16(20-2)7-15(11)22-17(10)12/h3-7,12,17-18H,8H2,1-2H3
SMILES (Click to copy)
C1(OC)=CC2OCC3C4C=C(O)C(OC)=CC=4OC3C=2C=C1

Other Databases

HMDB ID
HMDB0033292
CHEBI ID
174863
METABOLOMICS ID
FLID1CNS0008
PubChem CID
454891

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 259.53
Topological Polar Surface Area 61.29
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.30
Molar Refractivity 79.75

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Updated at
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