Structure Database (LMSD)

Common Name
Dehydrocrepenynic acid
Systematic Name
9Z,14Z-Octadecadien-12-ynoic acid
Synonyms
  • (9Z,14Z)-octa-deca-9,14-di-en-12-ynoic acid
LM ID
LMFA01030735
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

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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Afzelia quanzensis (#162644)
Magnoliopsida (#3398)
Afzelia cuanzensis seed oil: a source of crepenynic and 14,15-dehydrocrepenynic acid,
Chem. Commun, 1967

String Representations

InChiKey (Click to copy)
VFYDOTWODCSOBH-ACHWKMRWSA-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/h4-5,9-10H,2-3,6-8,11,14-17H2,1H3,(H,19,20)/b5-4-,10-9-
SMILES (Click to copy)
C(CCCCC#CC/C=C\CCC/C=C\CCC)(=O)O

Other Databases

LIPIDAT ID
5604
CHEBI ID
188050
PubChem CID
9543634

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 324.34
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.11
Molar Refractivity 85.54

Admin

Created at
-
Updated at
25th Apr 2022