Structure Database (LMSD)

Common Name
12Z-Octadecen-7,9-diynoic acid
Systematic Name
12Z-Octadecen-7,9-diynoic acid
Synonyms
  • 12-Octadecen-7,9-diynoic acid, (Z)-
  • Z-12-Octadecen-7,9-diynoic acid
  • Octadec-12c-en-7,9-diynoic acid
LM ID
LMFA01031100
Formula
C18H26O2
Exact Mass
Calculate m/z
274.19328
Sum Composition
FA 18:5
Status
Curated
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
Heisteria acuminata (#681446)
Magnoliopsida (#3398)
New acetylenes isolated from the bark of Heisteria acuminata.,
J Nat Prod, 1998
Pubmed ID: 9584394

String Representations

InChiKey (Click to copy)
WMAMGZISNJIRAE-SREVYHEPSA-N
InChi (Click to copy)
InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7H,2-5,8,13-17H2,1H3,(H,19,20)/b7-6-
SMILES (Click to copy)
C(CCCCCC#CC#CC/C=C\CCCCC)(=O)O

Other Databases

CHEBI ID
184834
PubChem CID
44566482
PlantFA ID
10594

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 321.7
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.55
Molar Refractivity 84.17

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Created at
-
Updated at
25th Apr 2022