Package name: [(2R)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] hexadecanoate

Package ID: 618
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:25
Modified at 2016-09-03 23:05:25

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 23:05:25 | Modified at 2016-09-03 23:05:25 | [download zip]
Type Description Hash (SHA1)
Topology 4AG.itp 724c6d83d3f33d40189d1bae43e9f1f2696f3fb2
Structure 4AG.pdb 17e1b7424d954d5aca30f39ce831ea32ee9e137b

Compound details
Ligand code 4AG
Molecule identifier 0BA09D0C743BE265
Displayed name [(2R)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] hexadecanoate
Canonical IUPAC name [(2R)-2-hexadecanoyloxy-3-oxidanyl-propyl] hexadecanoate
Formula C35H68O5
Molecular weight 568.92
Charge 0
Number of atoms 108
SMILES C(=O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCCC
PubChem CID 10218498
CAS RN —
Other names [(2R)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] hexadecanoate • [(1R)-1-(hexadecanoyloxymethyl)-2-hydroxy-ethyl] hexadecanoate • hexadecanoic acid [(1R)-1-(hydroxymethyl)-2-(1-oxohexadecoxy)ethyl] ester • palmitic acid [(1R)-1-(hexadecanoyloxymethyl)-2-hydroxy-ethyl] ester • [(2R)-1-hexadecanoyloxy-3-hydroxy-propan-2-yl] hexadecanoate

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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