Structure Database (LMSD)

Common Name
Pratensein 3'-O-methyl ether
Systematic Name
5,7-Dihydroxy-3',4'-dimethoxyisoflavone
Synonyms
LM ID
LMPK12050268
Formula
C17H14O6
Exact Mass
Calculate m/z
314.07904
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)
KRJPWSDKKBLTLE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O6/c1-21-13-4-3-9(5-14(13)22-2)11-8-23-15-7-10(18)6-12(19)16(15)17(11)20/h3-8,18-19H,1-2H3
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(C3=CC(OC)=C(OC)C=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAAFNS0001
PubChem CID
5408543

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
-