Structure Database (LMSD)

Systematic Name
5,2'-Dihydroxy-7,8-dimethoxyisoflavone
Synonyms
LM ID
LMPK12050425
Formula
C17H14O6
Exact Mass
Calculate m/z
314.07904
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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/
Iris spuria (#93026)
Magnoliopsida (#3398)
lavonoids of Iris spuria,
Phytochemistry, 1988

String Representations

InChiKey (Click to copy)
ZVZYZFDFFCRAPS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O6/c1-21-13-7-12(19)14-15(20)10(8-23-17(14)16(13)22-2)9-5-3-4-6-11(9)18/h3-8,18-19H,1-2H3
SMILES (Click to copy)
C1(OC)C=C(O)C2C(=O)C(C3=C(O)C=CC=C3)=COC=2C=1OC

Other Databases

METABOLOMICS ID
FLIAF8NS0001
PubChem CID
14034287

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

Admin

Created at
-
Updated at
8th Aug 2025