Structure Database (LMSD)

O O O HO O O
Systematic Name
2'-Hydroxy-7,3',4'-trimethoxyisoflavone
Synonyms
LM ID
LMPK12050090
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
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)
KVFOZJPYRDSYGP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-21-10-4-5-12-15(8-10)24-9-13(16(12)19)11-6-7-14(22-2)18(23-3)17(11)20/h4-9,20H,1-3H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=CC(OC)=C(OC)C=3O)C(=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
FLIA1LNS0010
PubChem CID
44257240

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

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Updated at
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