Structure Database (LMSD)

OH O Br
Common Name
11-bromo-undecanoic acid
Systematic Name
11-bromo-undecanoic acid
Synonyms
LM ID
LMFA01090005
Formula
C11H21O2Br
Exact Mass
Calculate m/z
264.072491
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)
IUDGNRWYNOEIKF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H21BrO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10H2,(H,13,14)
SMILES (Click to copy)
C(CCCCCCCCCCBr)(=O)O

References

Taxonomy Information

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

Other Databases

LIPIDAT ID
2428
CHEBI ID
176862
PubChem CID
17812

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 233.08
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.26
Molar Refractivity 63.47

Admin

Created at
-
Updated at
14th Dec 2023