Structure Database (LMSD)

Common Name
octadecyl 11E-hexadecenoate
Systematic Name
octadecyl 11E-hexadecenoate
Synonyms
  • WE(18:0/16:1(11E))
LM ID
LMFA07010004
Formula
C34H66O2
Exact Mass
Calculate m/z
506.50628
Sum Composition
WE 34:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Reference
Netherlands Institute for Sea Research (NIOZ) MBT database
Comments
Submitted by Henry Boumann, Netherlands

String Representations

InChiKey (Click to copy)
RQYBZUUZOUHUDB-ZRDIBKRKSA-N
InChi (Click to copy)
InChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h10,12H,3-9,11,13-33H2,1-2H3/b12-10+
SMILES (Click to copy)
CCCC/C=C/CCCCCCCCCC(OCCCCCCCCCCCCCCCCCC)=O

Other Databases

CHEBI ID
191280
PubChem CID
42607326

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 609.06
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 12.33
Molar Refractivity 161.21

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Created at
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Updated at
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