Structure Database (LMSD)

Common Name
beta-calendic acid
Systematic Name
8E,10E,12E-octadecatrienoic acid
Synonyms
  • trans-8, trans-10, trans-12-octadecatrienoic acid
  • C18:3n-6,8,10
LM ID
LMFA01030145
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
Calendula officinalis (#41496)
Magnoliopsida (#3398)
The Isolation of Octadec-8 : 10 : 12-trienoic Acid from Marigold - seed Oil,
J Chem Soc, 1956

String Representations

InChiKey (Click to copy)
DQGMPXYVZZCNDQ-OBWVEWQSSA-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/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6+,9-8+,11-10+
SMILES (Click to copy)
C(=C/C=C/CCCCC)\C=C\CCCCCCC(=O)O

Other Databases

CHEBI ID
180176
LIPIDBANK ID
DFA0184
PubChem CID
5282819
PlantFA ID
10105

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

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Created at
-
Updated at
25th Apr 2022