Structure Database (LMSD)

Common Name
3'-O-Methylviolanone
Systematic Name
7-Hydroxy-2',3',4'-trimethoxyisoflavanone
Synonyms
LM ID
LMPK12050469
Formula
C18H18O6
Exact Mass
Calculate m/z
330.11034
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)
IFIRIIBDWLSFFH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H18O6/c1-21-14-7-6-11(17(22-2)18(14)23-3)13-9-24-15-8-10(19)4-5-12(15)16(13)20/h4-8,13,19H,9H2,1-3H3
SMILES (Click to copy)
C1(O)=CC2OCC(C3=CC=C(OC)C(OC)=C3OC)C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FLIB1LNS0010
PubChem CID
5319813

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 295.34
Topological Polar Surface Area 76.29
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.06
Molar Refractivity 87.26

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Updated at
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