Structure Database (LMSD)

Common Name
2-bromo-hexadecanoic acid
Systematic Name
2-bromo-hexadecanoic acid
Synonyms
LM ID
LMFA01090011
Formula
C16H31O2Br
Exact Mass
Calculate m/z
334.150741
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
DPRAYRYQQAXQPE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)
SMILES (Click to copy)
C(C(Br)CCCCCCCCCCCCCC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Imported from LIPIDAT database. Likely synthetic

Other Databases

LIPIDAT ID
2401
CHEBI ID
133152
PubChem CID
82145

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 319.58
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.21
Molar Refractivity 86.56

Admin

Created at
-
Updated at
14th Dec 2023