Package name: 12-oxidanyldodecyl dihydrogen phosphate

Package ID: 1692
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:51
Modified at 2016-09-03 23:07:51


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 23:07:51 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology K12-ion-1.itp 44e7ba879665ec2e594e072931c9d6f4511c9159
Structure K12-ion-1.pdb 1ad6fccf93ef8d263b3d1f61ceba35c9ce1b4c04

Compound details

Ligand code K12
Molecule identifier 79E31BE1C6755657
Displayed name 12-oxidanyldodecyl dihydrogen phosphate
Canonical IUPAC name 12-oxidanyldodecyl dihydrogen phosphate
Formula C12H25O5P
Molecular weight 280.30
Charge -2
Number of atoms 43
PubChem CID 24830904
Other names


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