Structure Database (LMSD)

Common Name
(E)-octadec-13-en-11-ynoic acid
Systematic Name
Octadeca-13E-en-11-ynoic acid
Synonyms
LM ID
LMFA01031148
Formula
C18H30O2
Exact Mass
Calculate m/z
278.22458
Sum Composition
FA 18:3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
WHEVOQUCZMDNBG-AATRIKPKSA-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/h5-6H,2-4,9-17H2,1H3,(H,19,20)/b6-5+
SMILES (Click to copy)
OC(=O)CCCCCCCCCC#C/C=C/CCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nanodea muscosa (#463667)
Magnoliopsida (#3398)
Biosynthesis and function of polyacetylenes and allied natural products.,
Prog Lipid Res, 2008
Pubmed ID: 18387369

Other Databases

PubChem CID
10934781

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

Reactions

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Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022