Structure Database (LMSD)

Common Name
6-bromo-tetracosa-5E,9Z-dienoic acid
Systematic Name
6-bromo-tetracosa-5E,9Z-dienoic acid
Synonyms
LM ID
LMFA01090102
Formula
C24H43BrO2
Exact Mass
Calculate m/z
442.244641
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
Amphimedon (#178513)
Demospongiae (#6042)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
OINPZQORURIPFB-UNYJLYLKSA-N
InChi (Click to copy)
InChI=1S/C24H43BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(25)21-18-19-22-24(26)27/h15-16,21H,2-14,17-20,22H2,1H3,(H,26,27)/b16-15-,23-21+
SMILES (Click to copy)
C(CCC/C=C(/Br)\CC/C=C\CCCCCCCCCCCCCC)(=O)O

Other Databases

CHEBI ID
189791
PubChem CID
23427588

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 452.70
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.95
Molar Refractivity 122.57

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Updated at
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