Structure Database (LMSD)

Common Name
8E-octadecenyl heptadecanoate
Systematic Name
8E-octadecenyl heptadecanoate
Synonyms
  • WE(18:1(8E)/17:0)
LM ID
LMFA07010005
Formula
C36H70O2
Exact Mass
Calculate m/z
534.53758
Sum Composition
WE 36:1
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)
CWCJUHWQOPRDLE-QZQOTICOSA-N
InChi (Click to copy)
InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h20-21H,3-19,22-35H2,1-2H3/b21-20+
SMILES (Click to copy)
C(C)CCCCCCCCCCCCCCC(OCCCCCCC/C=C/CCCCCCCCCC)=O

Other Databases

CHEBI ID
187728
PubChem CID
42607327

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 643.66
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.11
Molar Refractivity 170.45

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Created at
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Updated at
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