Structure Database (LMSD)

Common Name
Ethyl 18-bromooctadec-17-en-5,7,15-triynoate
Systematic Name
Ethyl 18-bromo-17E-octadecen-5,7,15-triynoate
Synonyms
LM ID
LMFA01090119
Formula
C20H25BrO2
Exact Mass
Calculate m/z
376.103791
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Xestospongia testudinaria (#178554)
Demospongiae (#6042)
Bioactive bromopolyacetylenes from the marine sponge Xestospongia testudinaria,
Tetrahedron Letts, 1992

String Representations

InChiKey (Click to copy)
RQDVGKQXVLWXLM-HTXNQAPBSA-N
InChi (Click to copy)
InChI=1S/C20H25BrO2/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h17,19H,2-5,7,9,11,14,16,18H2,1H3/b19-17+
SMILES (Click to copy)
C(CCCC#CC#CCCCCCCC#C/C=C/Br)(=O)OCC

Other Databases

PubChem CID
23427192

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 370.30
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.26
Molar Refractivity 100.07

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Updated at
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