Package name: [(2R)-2-hexanoyloxy-3-phosphonooxy-propyl] hexanoate

Package ID: 2929
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2017-12-21 08:18:31
Modified at 2017-12-21 08:18:31


OPLS-AA parameterization of phosphatidic acid was carried out 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

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Version 1 created at 2017-12-21

Score N/A

Computed validation values

preprocessor output "grompp-compatible"
Created at 2017-12-21 08:18:31 | Modified at 2017-12-21 08:18:31 | [download zip]
Type Description Hash (SHA1)
Topology PA.itp 41ec401c68b0467670adc257b3e70a6aa64e0fb2
Structure PA.pdb f09612efb86c99a071d84ee880dc438463c16d46

Compound details

Ligand code 44E
Molecule identifier 094ABAFE580ADFB0
Displayed name [(2R)-2-hexanoyloxy-3-phosphonooxy-propyl] hexanoate
Canonical IUPAC name [(2R)-2-hexanoyloxy-3-phosphonooxy-propyl] hexanoate
Formula C15H27O8P
Molecular weight 366.35
Charge -2
Number of atoms 51
PubChem CID 9547165
Other names


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