Structure Database (LMSD)
Common Name
Petroselinic acid
Systematic Name
6Z-octadecenoic acid
Synonyms
- 6-octadecylenic acid
- Petroselic acid
- 5-heptadecylene-1-carboxylic acid
- delta-5-octadecylenic acid
- cis-6-octadecenoic acid
- C18:1n-12
3D model of Petroselinic acid
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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String Representations
InChiKey (Click to copy)
CNVZJPUDSLNTQU-SEYXRHQNSA-N
InChi (Click to copy)
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-
SMILES (Click to copy)
C(=C/CCCCCCCCCCC)/CCCCC(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
332.26
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
6.11
Molar Refractivity
87.09
Admin
Created at
-
Updated at
25th Apr 2022