Package name: Dodecanoate

Package ID: 1131
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:34
Modified at 2016-09-03 23:06:34


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 23:06:34 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DAO-ion-1.itp 286a439ea6b429c3a03fa4564b696aa691b9b06e
Structure DAO-ion-1.pdb 338ca1dca3bcfcbb8d6ab16efc6b8f89407cd405

Compound details

Ligand code DAO
Molecule identifier 8E6C2FDC95F25417
Displayed name Dodecanoate
Canonical IUPAC name dodecanoate
Formula C12H23O2
Molecular weight 199.31
Charge -1
Number of atoms 37
PubChem CID 4149208
CAS RN 143-07-7
Other names Dodecanoate • laurate • CH3-[CH2]10-COO(-) • CHEBI:18262 • Hystrene 9512 • c0566 • duodecyclic acid • n-dodecanoate • undecane-1-carboxylic acid


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