Package name: [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] octadecanoate

Package ID: 1177
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:40
Modified at 2016-09-03 23:06:40

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 23:06:40 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DGA.itp 929cc85ac1bf6f6e82d0f671f33b8fd32b95f52f
Structure DGA.pdb 651e1cc02aa2dd2f2d3cfdee4d1e536389f751f1

Compound details
Ligand code DGA
Molecule identifier E50F1D451415ACBF
Displayed name [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] octadecanoate
Canonical IUPAC name [(2S)-2-octadecanoyloxy-3-oxidanyl-propyl] octadecanoate
Formula C39H76O5
Molecular weight 625.03
Charge 0
Number of atoms 120
SMILES C(=O)(OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCCCCC
PubChem CID 9543705
CAS RN 10567-21-2
Other names [(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] octadecanoate • [(1S)-1-(hydroxymethyl)-2-octadecanoyloxy-ethyl] octadecanoate • octadecanoic acid [(1S)-1-(hydroxymethyl)-2-(1-oxooctadecoxy)ethyl] ester • stearic acid [(1S)-1-methylol-2-stearoyloxy-ethyl] ester • [(2S)-1-hydroxy-3-octadecanoyloxy-propan-2-yl] octadecanoate • 1,2-dioctadecanoyl-sn-glycerol • DG(18:0/18:0/0:0) • LMGL02010037

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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