Structure Database (LMSD)

Common Name
6-bromo-25-methyl-hexacosa-5E,9Z-dienoic acid
Systematic Name
6-bromo-25-methyl-hexacosa-5E,9Z-dienoic acid
Synonyms
LM ID
LMFA01090097
Formula
C27H49O2Br
Exact Mass
Calculate m/z
484.291591
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
Petrosia (#68563)
Demospongiae (#6042)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
DCBADIMCZDEJRA-JVRRYMHASA-N
InChi (Click to copy)
InChI=1S/C27H49BrO2/c1-25(2)21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22-26(28)23-19-20-24-27(29)30/h14,16,23,25H,3-13,15,17-22,24H2,1-2H3,(H,29,30)/b16-14-,26-23+
SMILES (Click to copy)
C(CCC/C=C(/Br)\CC/C=C\CCCCCCCCCCCCCCC(C)C)(=O)O

Other Databases

PubChem CID
14768555

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 504.60
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 9.97
Molar Refractivity 136.35

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Created at
-
Updated at
14th Apr 2021