Structure Database (LMSD)

Common Name
18-bromo-9E,17E-Octadecadiene-7,15-diynoic acid
Systematic Name
18-bromo-9E,17E-Octadecadiene-7,15-diynoic acid
Synonyms
LM ID
LMFA01030675
Formula
C18H23O2Br
Exact Mass
Calculate m/z
350.088141
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Halogenated fatty acids [FA0109]
Octadecanoids [FA02]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Xestospongia testudinaria (#178554)
Demospongiae (#6042)
A brominated bisacetylenic acid from the marine sponge Xestospongia testudinaria,
Tetrahedron Letts, 1985

String Representations

InChiKey (Click to copy)
PKRHWWLSHFMWNA-UUUWWEMDSA-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/h1-2,15,17H,3,5,7-10,12,14,16H2,(H,20,21)/b2-1+,17-15+
SMILES (Click to copy)
C(CCCCCC#C/C=C/CCCCC#C/C=C/Br)(=O)O

Other Databases

LIPIDAT ID
2411
PubChem CID
9543590

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 338.34
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.05
Molar Refractivity 91.95

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Created at
-
Updated at
27th May 2021