Structure Database (LMSD)

Common Name
trans-vaccenic acid
Systematic Name
11E-octadecenoic acid
Synonyms
  • trans-11-octadecenoic acid
  • C18:1n-7
LM ID
LMFA01030077
Status
Active
Exact Mass
Calculate m/z
282.25588
Formula
C18H34O2
Abbrev
FA 18:1
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
UWHZIFQPPBDJPM-BQYQJAHWSA-N
InChi (Click to copy)
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+
SMILES (Click to copy)
C(/C=C/CCCCCC)CCCCCCCCC(=O)O

References

Other Databases

Wikipedia
Vaccenic_acid
KEGG ID
C08367
HMDB ID
HMDB0003231
CHEBI ID
28727
LIPIDBANK ID
DFA0116
PubChem CID
5281127
PlantFA ID
10078
SwissLipids ID
SLM:000001203
Cayman ID
15301

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 332.26
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.11
Molar Refractivity 87.09

Reactions

Click on an edge to display the reaction(s).
Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022