Structure Database (LMSD)

Systematic Name
7,3'-Dihydroxy-5,4'-dimethoxy-5'-prenylisoflavone
Synonyms
LM ID
LMPK12050347
Formula
C22H22O6
Exact Mass
Calculate m/z
382.14164
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)
UWXYUEZCGLSJLG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O6/c1-12(2)5-6-13-7-14(8-17(24)22(13)27-4)16-11-28-19-10-15(23)9-18(26-3)20(19)21(16)25/h5,7-11,23-24H,6H2,1-4H3
SMILES (Click to copy)
C1(O)C=C(OC)C2C(=O)C(C3=CC(O)=C(OC)C(C/C=C(\C)/C)=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIABENI0001
PubChem CID
5487391

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 348.36
Topological Polar Surface Area 89.13
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.30
Molar Refractivity 107.60

Admin

Created at
-
Updated at
-