Structure Database (LMSD)

Common Name
Methyl 18-bromooctadeca-5,7,17-triynoate
Systematic Name
Methyl 18-bromooctadeca-5,7,17-triynoate
Synonyms
LM ID
LMFA01090088
Formula
C18H23O2Br
Exact Mass
Calculate m/z
350.088141
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]
Fatty esters [FA07]
Short fatty esters [FA0710]
Octadecanoids [FA02]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cladonia furcata (#174060)
Lecanoromycetes (#147547)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
PMILLCBGPQOPQV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H23BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-3,5,7,9,11-14,16H2,(H,20,21)
SMILES (Click to copy)
C(CCCC#CC#CCCCCCCCCC#CBr)(=O)O

Other Databases

PubChem CID
56935818

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 338.34
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.72
Molar Refractivity 90.68

Admin

Created at
-
Updated at
27th Apr 2021