Structure Database (LMSD)

OH O OH
Common Name
Lycocasuarinen acid E
Systematic Name
6S-hydroxy-2E,4E,8E,11E-tetradecatetraenoic acid
Synonyms
LM ID
LMFA01050597
Formula
C14H20O3
Exact Mass
Calculate m/z
236.141245
Sum Composition
FA 14:4;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
KCCZWBMGSUSPAS-WPZXCLMWSA-N
InChi (Click to copy)
InChI=1S/C14H20O3/c1-2-3-4-5-6-7-10-13(15)11-8-9-12-14(16)17/h3-4,6-9,11-13,15H,2,5,10H2,1H3,(H,16,17)/b4-3+,7-6+,11-8+,12-9+/t13-/m0/s1
SMILES (Click to copy)
C(/C=C/C=C/[C@@H](O)C/C=C/C/C=C/CC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lycopodiastrum casuarinoides (#73626)
Lycopodiopsida (#1521260)
New unsaturated fatty acids from the aerial parts of Lycopodiastrum casuarinoides,
Phytochemistry Letts, 2021

Other Databases

PubChem CID
171120478

Calculated Physicochemical Properties

Heavy Atoms 17
Rings
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 263.93
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.13
Molar Refractivity 70.24

Admin

Created at
2nd Oct 2021
Updated at
2nd Oct 2021