Structure Database (LMSD)

Common Name
Columbinic acid
Systematic Name
5E,9Z,12Z-octadecatrienoic acid
Synonyms
  • C18:3n-6,9,13
  • Aquilegic acid
  • Isolinolenic acid
  • Ranunculeic acid
LM ID
LMFA01030815
Formula
C18H30O2
Exact Mass
Calculate m/z
278.22458
Sum Composition
FA 18:3
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
Thalictrum polycarpum (#1084687)
Magnoliopsida (#3398)
Thalictrum polycarpum fatty acids--a new class of fatty acids from vegetable seed oils.,
Biochemistry, 1962
Pubmed ID: 13863901

String Representations

InChiKey (Click to copy)
HXQHFNIKBKZGRP-OXXZWVFOSA-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/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13+
SMILES (Click to copy)
C(CCC/C=C/CC/C=C\C/C=C\CCCCC)(=O)O

Other Databases

CHEBI ID
196171
PubChem CID
10423704

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 326.98
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.66
Molar Refractivity 86.90

Admin

Created at
-
Updated at
18th Jul 2023