Structure Database (LMSD)

Common Name
16-bromo-9E-hexadecenoic acid
Systematic Name
16-bromo-9E-hexadecenoic acid
Synonyms
LM ID
LMFA01090012
Status
Active
Exact Mass
Calculate m/z
332.135091
Formula
C16H29BrO2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
GPTUUMAGTKZYRF-HNQUOIGGSA-N
InChi (Click to copy)
InChI=1S/C16H29BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3H,2,4-15H2,(H,18,19)/b3-1+
SMILES (Click to copy)
C(CCCCCCC/C=C/CCCCCCBr)(=O)O

References

Other Databases

LIPIDAT ID
2406
PubChem CID
5312946

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 316.94
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.99
Molar Refractivity 86.46

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Created at
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Updated at
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