Package name: (2R,3R)-2-hexyl-3-oxidanyl-tridecanoic acid

Package ID: 1391
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:09
Modified at 2016-09-03 23:07:09


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 23:07:09 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology FGM-ion-1.itp cc93f74bf493d20019cd0b3ac02dfae4a23ce209
Structure FGM-ion-1.pdb 06e669c569df45097832bc7399f077dc26546774

Compound details

Ligand code FGM
Molecule identifier C15F8B8D043FCAB0
Displayed name (2R,3R)-2-hexyl-3-oxidanyl-tridecanoic acid
Canonical IUPAC name (2R,3R)-2-hexyl-3-oxidanyl-tridecanoic acid
Formula C19H37O3
Molecular weight 313.50
Charge -1
Number of atoms 59
PubChem CID 53488435
Other names


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