Structure Database (LMSD)

Systematic Name
7,4'-Dihydroxy-3',5'-dimethoxyisoflavanone
Synonyms
LM ID
LMPK12050451
Formula
C17H16O6
Exact Mass
Calculate m/z
316.09469
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)
ARALMKJBKZDUMB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O6/c1-21-14-5-9(6-15(22-2)17(14)20)12-8-23-13-7-10(18)3-4-11(13)16(12)19/h3-7,12,18,20H,8H2,1-2H3
SMILES (Click to copy)
C1(O)C=CC2C(=O)C(C3=CC(OC)=C(O)C(OC)=C3)COC=2C=1

Other Databases

METABOLOMICS ID
FLIB1GNS0001
PubChem CID
14427398

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 278.04
Topological Polar Surface Area 87.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.76
Molar Refractivity 82.37

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Updated at
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