Structure Database (LMSD)

Br O OH
Common Name
2-bromo-octadecanoic acid
Systematic Name
2-bromo-octadecanoic acid
Synonyms
LM ID
LMFA01090015
Formula
C18H35O2Br
Exact Mass
Calculate m/z
362.182041
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]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
KRBFFJIZAKABSA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H35BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17H,2-16H2,1H3,(H,20,21)
SMILES (Click to copy)
C(C(Br)CCCCCCCCCCCCCCCC)(=O)O

References

Taxonomy Information

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

Other Databases

LIPIDAT ID
2416
PubChem CID
97917

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 354.18
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.99
Molar Refractivity 95.79

Admin

Created at
-
Updated at
14th Dec 2023