Structure Database (LMSD)

Common Name
Duartin
Systematic Name
7,3'-Dihydroxy-8,2',4'-trimethoxyisoflavan
Synonyms
LM ID
LMPK12080040
Status
Active
Exact Mass
Calculate m/z
332.12599
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)
QVVPJFBYFYYVDM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H20O6/c1-21-14-7-5-12(17(22-2)15(14)20)11-8-10-4-6-13(19)18(23-3)16(10)24-9-11/h4-7,11,19-20H,8-9H2,1-3H3
SMILES (Click to copy)
C1(O)C=CC2CC(C3C=CC(OC)=C(O)C=3OC)COC=2C=1OC

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 297.98
Topological Polar Surface Area 79.45
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.13
Molar Refractivity 88.30

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Updated at
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