Structure Database (LMSD)

O O OH O
Common Name
Isopratol
Systematic Name
4'-Hydroxy-7-methoxyflavone
Synonyms
LM ID
LMPK12110036
Formula
C16H12O4
Exact Mass
Calculate m/z
268.07356
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
DZUKXCCSULKRJA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-9,17H,1H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL3F1ANS0002
PubChem CID
676307

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 229.62
Topological Polar Surface Area 59.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.07
Molar Refractivity 76.24

Admin

Created at
-
Updated at
-