Structure Database (LMSD)

Common Name
Isosophoranone
Systematic Name
Synonyms
LM ID
LMPK12050482
Formula
C26H30O6
Exact Mass
Calculate m/z
438.20424
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)
ARNVYCOTFWJTBS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H30O6/c1-14(2)6-8-17-21(28)12-22-23(24(17)29)25(30)19(13-32-22)16-10-11-20(27)18(26(16)31-5)9-7-15(3)4/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3
SMILES (Click to copy)
C1(O)=CC2OCC(C3=CC=C(O)C(C/C=C(/C)\C)=C3OC)C(=O)C=2C(O)=C1C/C=C(\C)/C

Other Databases

METABOLOMICS ID
FLIBALNI0004
PubChem CID
10478290

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 428.46
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.47
Molar Refractivity 123.76

Admin

Created at
-
Updated at
-