Structure Database (LMSD)

Common Name
8-Demethylduartin
Systematic Name
7,8,3'-Trihydroxy-2',4'-dimethoxyisoflavan
Synonyms
LM ID
LMPK12080039
Status
Active
Exact Mass
Calculate m/z
318.11034
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
FKSLFBLGVHYQCL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O6/c1-21-13-6-4-11(17(22-2)15(13)20)10-7-9-3-5-12(18)14(19)16(9)23-8-10/h3-6,10,18-20H,7-8H2,1-2H3
SMILES (Click to copy)
C1(O)C=CC2CC(C3C=CC(OC)=C(O)C=3OC)COC=2C=1O

References

Taxonomy Information

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

Other Databases

HMDB ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 280.68
Topological Polar Surface Area 90.45
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.82
Molar Refractivity 83.41

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Updated at
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