Structure Database (LMSD)

Common Name
4'-O-Methylkievitone
Systematic Name
5,7,2'-Trihydroxy-4'-methoxy-8-prenylisoflavanone
Synonyms
LM ID
LMPK12050486
Formula
C21H22O6
Exact Mass
Calculate m/z
370.14164
Status
Curated
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)
UWWHTKLNJDNLDI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O6/c1-11(2)4-6-14-17(23)9-18(24)19-20(25)15(10-27-21(14)19)13-7-5-12(26-3)8-16(13)22/h4-5,7-9,15,22-24H,6,10H2,1-3H3
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(C3=C(O)C=C(OC)C=C3)COC=2C=1C/C=C(/C)\C

Other Databases

HMDB ID
HMDB0038114
CHEBI ID
175762
METABOLOMICS ID
FLIBALNI0008
PubChem CID
44257389

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 344.60
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.96
Molar Refractivity 100.62

Admin

Created at
-
Updated at
-