Structure Database (LMSD)

O O
Common Name
12-methyl-tridecanyl heptadecanoate
Systematic Name
12-methyl-tridecanyl heptadecanoate
Synonyms
  • WE(13:0(12Me)/17:0)
  • 12-methyl-tridecyl heptadecanoate
LM ID
LMFA07010073
Formula
C31H62O2
Exact Mass
Calculate m/z
466.47498
Sum Composition
WE 31:0
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]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
JNKKNVGLXUBQFW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C31H62O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31(32)33-29-26-23-20-17-14-15-18-21-24-27-30(2)3/h30H,4-29H2,1-3H3
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCC)OCCCCCCCCCCCC(C)C

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

PubChem CID
56935909

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 559.80
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 11.24
Molar Refractivity 147.39

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Updated at
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