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

Abstract

The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view

References

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

grompp
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
SMILES C(O[P](=O)([O-])OC[C@H](O)CO)[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
PubChem CID 5288113
CAS RN
Other names

License

Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)