Structure Database (LMSD)

OH O OH
Common Name
Lycocasuarinen acid C
Systematic Name
6S-hydroxy-2E,4E,8E-dodecatrienoic acid
Synonyms
LM ID
LMFA01050596
Formula
C12H18O3
Exact Mass
Calculate m/z
210.125595
Sum Composition
FA 12:3;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)
UFNNEBAWEFZJIU-QXYZXYKKSA-N
InChi (Click to copy)
InChI=1S/C12H18O3/c1-2-3-4-5-8-11(13)9-6-7-10-12(14)15/h4-7,9-11,13H,2-3,8H2,1H3,(H,14,15)/b5-4+,9-6+,10-7+/t11-/m0/s1
SMILES (Click to copy)
C(/C=C/C=C/[C@@H](O)C/C=C/CCC)(=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
171120476

Calculated Physicochemical Properties

Heavy Atoms 15
Rings
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 231.97
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 2.58
Molar Refractivity 61.10

Admin

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