Structure Database (LMSD)

Common Name
Xestospongic acid
Systematic Name
18-bromo-17E-octadecen-5,7,15-triynoic acid
Synonyms
  • 17-Octadecene-5,7,15-triynoic acid, 18-bromo-, (E)-
LM ID
LMFA01090031
Formula
C18H21O2Br
Exact Mass
Calculate m/z
348.072491
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]
Octadecanoids [FA02]

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)
OXVNISBZKQCMOO-BMRADRMJSA-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/h15,17H,1-3,5,7,9,12,14,16H2,(H,20,21)/b17-15+
SMILES (Click to copy)
C(CCCC#CC#CCCCCCCC#C/C=C/Br)(=O)O

Other Databases

CHEBI ID
186541
PubChem CID
5312954

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 335.70
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.50
Molar Refractivity 90.58

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Created at
-
Updated at
28th May 2021