Structure Database (LMSD)
Common Name
6-bromo-23-methyl-tetracosa-5E,9Z-dienoic acid
Systematic Name
6-bromo-23-methyl-tetracosa-5E,9Z-dienoic acid
Synonyms
LM ID
LMFA01090095
Formula
C25H45BrO2
Exact Mass
Calculate m/z
456.260291
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 6-bromo-23-methyl-tetracosa-5E,9Z-dienoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
Prog Lipid Res, 2002
Pubmed ID:
11958814
String Representations
InChiKey (Click to copy)
JWANDAJURWLYSL-NDOKMQEHSA-N
InChi (Click to copy)
InChI=1S/C25H45BrO2/c1-23(2)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-24(26)21-17-18-22-25(27)28/h12,14,21,23H,3-11,13,15-20,22H2,1-2H3,(H,27,28)/b14-12-,24-21+
SMILES (Click to copy)
C(CCC/C=C(/Br)\CC/C=C\CCCCCCCCCCCCC(C)C)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
0
Aromatic Rings
0
Rotatable Bonds
20
Van der Waals Molecular Volume
470.00
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
9.19
Molar Refractivity
127.11
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Created at
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Updated at
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