Structure Database (LMSD)

Common Name
Ximenynic acid
Systematic Name
11E-octadecen-9-ynoic acid
Synonyms
  • Acetylenic acids
  • 11-Octadecen-9-ynoic acid, (E)-
  • Santalbic acid
  • trans-11-Octadecen-9-ynoic acid
  • Ximeninic acid
  • Agonandoic acid
LM ID
LMFA01030560
Formula
C18H30O2
Exact Mass
Calculate m/z
278.224581
Sum Composition
FA 18:3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

Reactions

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ximenia (#50173)
Magnoliopsida (#3398)
The chemistry of ximenynic acid,
J Chem Soc, 1952

String Representations

InChiKey (Click to copy)
VENIIVIRETXKSV-BQYQJAHWSA-N
InChi (Click to copy)
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,11-17H2,1H3,(H,19,20)/b8-7+
SMILES (Click to copy)
C(CCCCCCCC#C/C=C/CCCCCC)(=O)O

Other Databases

LIPIDAT ID
5793
CHEBI ID
165495
PubChem CID
5312688
PlantFA ID
10087

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 326.98
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.33
Molar Refractivity 85.63

Admin

Created at
-
Updated at
25th Apr 2022