Structure Database (LMSD)

Common Name
6-bromo-5,9-hexacosadienoic acid
Systematic Name
6-bromo-5,9-hexacosadienoic acid
Synonyms
LM ID
LMFA01090016
Formula
C26H47O2Br
Exact Mass
Calculate m/z
470.275941
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]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
IIPLCJVYXLOVIW-XHFMNYCASA-N
InChi (Click to copy)
InChI=1S/C26H47BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(27)23-20-21-24-26(28)29/h17-18,23H,2-16,19-22,24H2,1H3,(H,28,29)/b18-17+,25-23-
SMILES (Click to copy)
C(CCC/C=C(\Br)/CC/C=C/CCCCCCCCCCCCCCCC)(=O)O

Other Databases

LIPIDAT ID
2398
PubChem CID
5312949

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 487.30
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 9.73
Molar Refractivity 131.80

Admin

Created at
-
Updated at
14th Dec 2023