Structure Database (LMSD)

Systematic Name
5,7-Dihydroxy-6,2'-dimethoxyisoflavone
Synonyms
LM ID
LMPK12050365
Formula
C17H14O6
Exact Mass
Calculate m/z
314.07904
Status
Curated
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)
AELVNGRVQZQCDD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O6/c1-21-12-6-4-3-5-9(12)10-8-23-13-7-11(18)17(22-2)16(20)14(13)15(10)19/h3-8,18,20H,1-2H3
SMILES (Click to copy)
C1(O)C(OC)=C(O)C2C(=O)C(C3=C(OC)C=CC=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAE8NS0005
PubChem CID
5491794

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 264.50
Topological Polar Surface Area 89.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.79
Molar Refractivity 84.46

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