Structure Database (LMSD)

Common Name
(5E,17Z)-18-bromo-octadeca-5,17-diene-15-ynoic acid
Systematic Name
18-bromo-octadeca-5E,17Z-diene-15-ynoic acid
Synonyms
LM ID
LMFA01090087
Formula
C19H29BrO2
Exact Mass
Calculate m/z
368.135091
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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
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)
RJHPNNYGRMJAPM-MZGZWARZSA-N
InChi (Click to copy)
InChI=1S/C19H29BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h9,11,16,18H,2-8,10,13,15,17H2,1H3/b11-9+,18-16-
SMILES (Click to copy)
C(CCC/C=C/CCCCCCCCC#C/C=C\Br)(=O)OC

Other Databases

PubChem CID
56935817

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 360.92
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.92
Molar Refractivity 97.79

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Created at
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Updated at
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