Structure Database (LMSD)

OH OH O OH O O
Common Name
2,3-Dihydroauriculatin
Systematic Name
5,2',4'-Trihydroxy-8-prenyl-6'',6''-dimethylpyrano[2'',3'':7,6]isoflavanone
Synonyms
LM ID
LMPK12050498
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
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)
QIUJXSRLJRBVHI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)15-8-6-14(26)11-19(15)27/h5-6,8-11,18,26-28H,7,12H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C(C3=C(O)C=C(O)C=C3)COC=1C=2C/C=C(/C)\C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FLIBALNP0007
PubChem CID
163749

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 398.80
Topological Polar Surface Area 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.43
Molar Refractivity 118.32

Admin

Created at
-
Updated at
-