Structure Database (LMSD)

Common Name
18-bromo-9E,15E,17E-octadecatrien-5,7-diynoic acid
Systematic Name
18-bromo-9E,15E,17E-octadecatrien-5,7-diynoic acid
Synonyms
LM ID
LMFA01090129
Formula
C18H21O2Br
Exact Mass
Calculate m/z
348.072491
Status
Curated
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]
Octadecanoids [FA02]

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)
JLONCFUADLRPHE-BKSUHFPWSA-N
InChi (Click to copy)
InChI=1S/C18H21BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,11,13,15,17H,3,5,7,9,12,14,16H2,(H,20,21)/b2-1+,13-11+,17-15+
SMILES (Click to copy)
C(CCCC#CC#C/C=C/CCCC/C=C/C=C/Br)(=O)O

Other Databases

PubChem CID
56935833

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 335.70
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.83
Molar Refractivity 91.85

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Created at
-
Updated at
27th Apr 2021