Structure Database (LMSD)

O OH
Common Name
Octadeca-8,10,12-triynoic acid
Systematic Name
Octadeca-8,10,12-triynoic acid
Synonyms
  • 8,10,12-Octadecatriynoic acid
LM ID
LMFA01031106
Formula
C18H24O2
Exact Mass
Calculate m/z
272.17763
Sum Composition
FA 18:6
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)
ZRDMQHHJJMWDNV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,12-17H2,1H3,(H,19,20)
SMILES (Click to copy)
C(CCCCCCC#CC#CC#CCCCCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Heisteria acuminata (#681446)
Magnoliopsida (#3398)
New acetylenes isolated from the bark of Heisteria acuminata.,
J Nat Prod, 1998
Pubmed ID: 9584394

Other Databases

PubChem CID
10468473
PlantFA ID
10591

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 319.06
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4
Molar Refractivity 82.81

Reactions

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Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022