Structure Database (LMSD)

O O
Common Name
Linolenyl laurate
Systematic Name
9Z,12Z,15Z-octadecatrienyl dodecanoate
Synonyms
  • WE(18:3(9Z,12Z,15Z)/12:0)
LM ID
LMFA07010094
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)
BGGKKRZHEDCMBO-DBRBFSQJSA-N
InChi (Click to copy)
InChI=1S/C30H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-32-30(31)28-26-24-22-20-12-10-8-6-4-2/h5,7,11,13,15-16H,3-4,6,8-10,12,14,17-29H2,1-2H3/b7-5-,13-11-,16-15-
SMILES (Click to copy)
O=C(CCCCCCCCCCC)OCCCCCCCC/C=C\C/C=C\C/C=C\CC

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
165658
PubChem CID
56935927

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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Created at
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Updated at
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