Structure Database (LMSD)

O O O HO O
Common Name
Cladrin
Systematic Name
7-Hydroxy-3',4'-dimethoxyisoflavone
Synonyms
LM ID
LMPK12050059
Formula
C17H14O5
Exact Mass
Calculate m/z
298.084125
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

String Representations

InChiKey (Click to copy)
VFZIJLPRJAQGFO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-9,18H,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC(OC)=C(OC)C=3)C(=O)C=2C=C1

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0130362
METABOLOMICS ID
FLIA1CNS0007
PubChem CID
5748605

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 255.71
Topological Polar Surface Area 68.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.08
Molar Refractivity 82.80

Admin

Created at
-
Updated at
-