Structure Database (LMSD)

Common Name
Crepenynic acid
Systematic Name
9Z-Octadecen-12-ynoic acid
Synonyms
  • Crepeninic acid
LM ID
LMFA01030742
Formula
C18H30O2
Exact Mass
Calculate m/z
278.22458
Sum Composition
FA 18:3
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

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ⓘ 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.
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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Crepis foetida (#268017)
Magnoliopsida (#3398)
A New Type of Naturally Occurring Polyunsaturated Fatty Acid,
J Org Chem, 1964

String Representations

InChiKey (Click to copy)
SAOSKFBYQJLQOS-KTKRTIGZSA-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/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9-
SMILES (Click to copy)
C(CCCCCCC/C=C\CC#CCCCCC)(=O)O

Other Databases

LIPIDAT ID
5792
KEGG ID
C07289
CHEBI ID
16423
PubChem CID
5281024

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