Structure Database (LMSD)

Systematic Name
7-Hydroxy-8,3',4'-trimethoxyisoflavone
Synonyms
LM ID
LMPK12050141
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
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)
VYUBGGKHELMRLL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-21-14-7-4-10(8-15(14)22-2)12-9-24-17-11(16(12)20)5-6-13(19)18(17)23-3/h4-9,19H,1-3H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC=C(C3C=CC(OC)=C(OC)C=3)C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FLIA3CNS0003
PubChem CID
44257263

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 281.80
Topological Polar Surface Area 78.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.09
Molar Refractivity 89.35

Admin

Created at
-
Updated at
-