Structure Database (LMSD)

Common Name
6,7,3'-Trihydroxy-2',4'-dimethoxyisoflavene
Systematic Name
Synonyms
LM ID
LMPK12080068
Formula
C17H16O6
Exact Mass
Calculate m/z
316.09469
Status
Curated
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)
SSQZVXWYVVNXKO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O6/c1-21-14-4-3-11(17(22-2)16(14)20)10-5-9-6-12(18)13(19)7-15(9)23-8-10/h3-7,18-20H,8H2,1-2H3
SMILES (Click to copy)
C1(O)C(O)=CC2C=C(C3=CC=C(OC)C(O)=C3OC)COC=2C=1

Other Databases

METABOLOMICS ID
FLICWXNS0007
PubChem CID
44257527

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 90.45
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.04
Molar Refractivity 84.84

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Updated at
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