Package name: [(Z)-octadec-11-enyl] acetate

Package ID: 2556
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:55
Modified at 2016-09-03 23:09:55


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:09:55 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology VA_.itp a992abc0f97a4d0f1c20b00e09a9331d56dcbaf3
Structure VA_.pdb 5bb1118567cc0e506f6b1ad0c71dac82ef51a69e

Compound details

Ligand code VA_
Molecule identifier 8B9FD92C626F8E34
Displayed name [(Z)-octadec-11-enyl] acetate
Canonical IUPAC name [(Z)-octadec-11-enyl] ethanoate
Formula C20H38O2
Molecular weight 310.52
Charge 0
Number of atoms 60
PubChem CID 5363286
Other names [(Z)-octadec-11-enyl] acetate • acetic acid [(Z)-octadec-11-enyl] ester • [(Z)-octadec-11-enyl] ethanoate • Z-11-Octadecen-1-ol acetate


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (