Structure Database (LMSD)

Common Name
6-bromo-24-methyl-pentacosa-5E,9Z-dienoic acid
Systematic Name
6-bromo-24-methyl-pentacosa-5E,9Z-dienoic acid
Synonyms
LM ID
LMFA01090096
Formula
C26H47BrO2
Exact Mass
Calculate m/z
470.275941
Status
Curated
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]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Agelas (#2632712)
Demospongiae (#6042)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
ZAGMEIUCTJURSH-ASIOATAHSA-N
InChi (Click to copy)
InChI=1S/C26H47BrO2/c1-24(2)20-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-25(27)22-18-19-23-26(28)29/h13,15,22,24H,3-12,14,16-21,23H2,1-2H3,(H,28,29)/b15-13-,25-22+
SMILES (Click to copy)
C(CCC/C=C(/Br)\CC/C=C\CCCCCCCCCCCCCC(C)C)(=O)O

Other Databases

PubChem CID
56935823

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 487.30
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 9.58
Molar Refractivity 131.73

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Updated at
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