Package name: [(2S)-1-hydroxy-3-nonanoyloxypropan-2-yl] tetradecanoate

Package ID: 420
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:04:59
Modified at 2016-09-03 23:04:59

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 23:05:00 | Modified at 2016-09-03 23:05:00 | [download zip]
Type Description Hash (SHA1)
Topology 1EM.itp ad58bee457f24f71c2bd58d9ecdd9185b655b87b
Structure 1EM.pdb ddfc00ac8c234f0533bc0b003b235454059a9b36

Compound details
Ligand code 1EM
Molecule identifier 8CFC829A9705391A
Displayed name [(2S)-1-hydroxy-3-nonanoyloxypropan-2-yl] tetradecanoate
Canonical IUPAC name [(2S)-1-nonanoyloxy-3-oxidanyl-propan-2-yl] tetradecanoate
Formula C26H50O5
Molecular weight 442.68
Charge 0
Number of atoms 81
SMILES C(OC(=O)CCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCCCC)CO
PubChem CID 446621
CAS RN —
Other names [(2S)-1-hydroxy-3-nonanoyloxypropan-2-yl] tetradecanoate • [(1S)-1-(hydroxymethyl)-2-nonanoyloxy-ethyl] tetradecanoate • tetradecanoic acid [(1S)-1-(hydroxymethyl)-2-(1-oxononoxy)ethyl] ester • myristic acid [(1S)-1-methylol-2-pelargonyloxy-ethyl] ester • [(2S)-1-hydroxy-3-nonanoyloxy-propan-2-yl] tetradecanoate • 1EM • DGA • DIACYL GLYCEROL

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)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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