Package name: [(2R)-3-[[(2R)-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate

Package ID: 1271
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:52
Modified at 2016-09-03 23:06:52


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

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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 23:06:52 | Modified at 2016-09-03 23:06:52 | [download zip]
Type Description Hash (SHA1)
Topology DR9-ion-1.itp ee459e9ca9395e7d1e963220c6c21e0fe8a75602
Structure DR9-ion-1.pdb 432fe85542daeabe9c75d695a6f00840abbd7dc3

Compound details

Ligand code DR9
Molecule identifier AEADF7856E9D25B9
Displayed name [(2R)-3-[[(2R)-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate
Canonical IUPAC name [(2R)-3-[[(2R)-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate
Formula C40H74O10P
Molecular weight 745.99
Charge -1
Number of atoms 125
PubChem CID 5288113
Other names


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