Structure Database (LMSD)

Common Name
Vestitone
Systematic Name
7,2'-Dihydroxy-4'-methoxyisoflavanone
Synonyms
LM ID
LMPK12050462
Formula
C16H14O5
Exact Mass
Calculate m/z
286.084125
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
WQCJOKYOIJVEFN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3
SMILES (Click to copy)
C1(O)=CC2OCC(C3=CC=C(OC)C=C3O)C(=O)C=2C=C1

Other Databases

HMDB ID
HMDB0031620
METABOLOMICS ID
FLIB1LNS0002
PubChem CID
171769

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 251.95
Topological Polar Surface Area 78.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.75
Molar Refractivity 75.82

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Updated at
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