Structure Database (LMSD)

O O OH
Common Name
beta-Licanic acid
Systematic Name
4-oxo-9E,11E,13E-octadecatrienoic acid
Synonyms
LM ID
LMFA02000297
Formula
C18H28O3
Exact Mass
Calculate m/z
292.203845
Sum Composition
FA 18:4;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
DTRGDWOPRCXRET-SUTYWZMXSA-N
InChi (Click to copy)
InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/b6-5+,8-7+,10-9+
SMILES (Click to copy)
C(CCC(=O)CCCC/C=C/C=C/C=C/CCCC)(=O)O

References

Other Databases

PubChem CID
5318988

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 333.13
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.84
Molar Refractivity 87.29

Admin

Created at
-
Updated at
-