Structure Database (LMSD)
Systematic Name
7Z-Octadecene-9-ynoic acid
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Paramacrolobium coeruleum
(#162869)
Magnoliopsida
(#3398)
Novel Acetylenic Acids from the Root Bark of Paramacrolobium caeruleum: Inhibitors of 3-Hydroxy-3-methyl-glutaryl Coenzyme A Reductase,
J. Nat. Prod., 1989
J. Nat. Prod., 1989
DOI:
10.1021/np50061a020
String Representations
InChiKey (Click to copy)
BWSIKEZDJMZITO-QXMHVHEDSA-N
InChi (Click to copy)
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,2-8,13-17H2,1H3,(H,19,20)/b12-11-
SMILES (Click to copy)
C(CCCCC/C=C\C#CCCCCCCCC)(=O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
0
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
326.98
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
5.33
Molar Refractivity
85.63
Admin
Created at
4th May 2021
Updated at
25th Apr 2022