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
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)
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

CHEBI ID
141507
PubChem CID
56935822

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

Admin

Created at
-
Updated at
-