Structure Database (LMSD)

O O
Common Name
Lauryl linolenate
Systematic Name
dodecanyl 9Z,12Z,15Z-octadecatrienoate
Synonyms
  • WE(12:0/18:3(9Z,12Z,15Z))
  • dodecyl 9Z,12Z,15Z-octadecatrienoate
LM ID
LMFA07010093
Formula
C30H54O2
Exact Mass
Calculate m/z
446.41238
Sum Composition
WE 30:3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
OJUWCMVWZKGKMF-YYPVPKODSA-N
InChi (Click to copy)
InChI=1S/C30H54O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,11,13,16-17H,3-4,6,8-10,12,14-15,18-29H2,1-2H3/b7-5-,13-11-,17-16-
SMILES (Click to copy)
O=C(CCCCCCC/C=C\C/C=C\C/C=C\CC)OCCCCCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unidentified (#32644)
Structural characterization of wax esters by electron ionization mass spectrometry.,
J Lipid Res, 2012
Pubmed ID: 22058425

Other Databases

CHEBI ID
165653
PubChem CID
56935926

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 534.58
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 10.32
Molar Refractivity 142.56

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Updated at
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