Structure Database (LMSD)

Common Name
7,2'-Dihydroxy-8,4'-dimethoxyisoflav-3-ene
Systematic Name
Synonyms
LM ID
LMPK12080070
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]
Isoflavans [PK1208]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
BEHFIWGOMWQJQZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-20-12-4-5-13(15(19)8-12)11-7-10-3-6-14(18)17(21-2)16(10)22-9-11/h3-8,18-19H,9H2,1-2H3
SMILES (Click to copy)
C1(O)=C(OC)C2OCC(C3C(O)=CC(OC)=CC=3)=CC=2C=C1

Other Databases

METABOLOMICS ID
FLICWXNS0009
PubChem CID
14427399

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 269.25
Topological Polar Surface Area 70.22
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.33
Molar Refractivity 83.17

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Updated at
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