Structure Database (LMSD)

Common Name
Demethylvestitol
Systematic Name
7,2',4'-Trihydroxyisoflavan
Synonyms
LM ID
LMPK12080027
Status
Active
Exact Mass
Calculate m/z
258.08921
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)
CJZBXHPHEBCWLV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H14O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-4,6-7,10,16-18H,5,8H2
SMILES (Click to copy)
C1(O)C=CC2CC(C3C=CC(O)=CC=3O)COC=2C=1

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 19
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 228.50
Topological Polar Surface Area 71.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 2.81
Molar Refractivity 70.31

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Updated at
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