Structure Database (LMSD)

Common Name
18-bromo-octadecanoic acid
Systematic Name
18-bromo-octadecanoic acid
Synonyms
LM ID
LMFA01090014
Formula
C18H35O2Br
Exact Mass
Calculate m/z
362.182041
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]
Octadecanoids [FA02]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
BSDAIZFMQYOAFY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H35BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-17H2,(H,20,21)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCBr)(=O)O

Other Databases

LIPIDAT ID
2418
CHEBI ID
187760
PubChem CID
5312948

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
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