Structure Database (LMSD)

Common Name
beta-parinaric acid
Systematic Name
9E,11E,13E,15E-octadecatetraenoic acid
Synonyms
  • trans-9, trans-11, trans-13, trans-15-octadecatetraenoic acid
  • C18:4n-3,5,7,9
  • trans-Parinaric acid
LM ID
LMFA01030171
Formula
C18H28O2
Exact Mass
Calculate m/z
276.20893
Sum Composition
FA 18:4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Reactions

Filter by species:
ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
Reactions graph legend

String Representations

InChiKey (Click to copy)
IJTNSXPMYKJZPR-BYFNFPHLSA-N
InChi (Click to copy)
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3+,6-5+,8-7+,10-9+
SMILES (Click to copy)
C(/C=C/C=C/C=C/CC)=C\CCCCCCCC(=O)O

Other Databases

CHEBI ID
32410
LIPIDBANK ID
DFA0210
PubChem CID
5282838
PlantFA ID
10126

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 324.34
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.44
Molar Refractivity 86.81

Admin

Created at
-
Updated at
25th Apr 2022