Structure Database (LMSD)

Common Name
Octadeca-9-en-12,14,16-triynoic acid
Systematic Name
(Z)-octadeca-9-en-12,14,16-triynoic acid
Synonyms
LM ID
LMFA01031137
Formula
C18H22O2
Exact Mass
Calculate m/z
270.16198
Sum Composition
FA 18:7
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
Tagetes patula (#55843)
Magnoliopsida (#3398)
Biosynthesis and function of polyacetylenes and allied natural products.,
Prog Lipid Res, 2008
Pubmed ID: 18387369

String Representations

InChiKey (Click to copy)
HBPHBEHMXIJPJW-KTKRTIGZSA-N
InChi (Click to copy)
InChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,8,11-17H2,1H3,(H,19,20)/b10-9-
SMILES (Click to copy)
C(=C/CCCCCCCC(=O)O)/CC#CC#CC#CC

Other Databases

CHEBI ID
185680
PubChem CID
134812103

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 316.42
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.78
Molar Refractivity 82.71

Admin

Created at
-
Updated at
25th Apr 2022