Structure Database (LMSD)

Common Name
Dehydrodeguelin,7a,13a-Didehydrodeguelin
Systematic Name
Synonyms
LM ID
LMPK12060068
Formula
C23H20O6
Exact Mass
Calculate m/z
392.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
NGQVFILFHVPLFE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H20O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10H,11H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC3COC4=C(C=C(OC)C(OC)=C4)C=3C(=O)C=1C=C2

Other Databases

CHEBI ID
186773
METABOLOMICS ID
FLIFWXNP0002
PubChem CID
3083803

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 340.94
Topological Polar Surface Area 71.27
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 5.74
Molar Refractivity 109.72

Admin

Created at
-
Updated at
-