Package name: [(2S)-2-butanoyloxy-3-hydroxypropyl] nonanoate

Package ID: 856
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:58
Modified at 2016-09-03 23:05:58

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 23:05:58 | Modified at 2016-09-03 23:05:58 | [download zip]
Type Description Hash (SHA1)
Topology B3H.itp 3730bb2630423e851cf8b07a69a00c6974eae5bf
Structure B3H.pdb e0b1bc8233f8e9c75a4474dd6b3315eb60cd7a2a

Compound details
Ligand code B3H
Molecule identifier 039D8DC087AEF3BD
Displayed name [(2S)-2-butanoyloxy-3-hydroxypropyl] nonanoate
Canonical IUPAC name [(2S)-2-butanoyloxy-3-oxidanyl-propyl] nonanoate
Formula C16H30O5
Molecular weight 302.41
Charge 0
Number of atoms 51
SMILES C(=O)(OC[C@@H](OC(=O)CCC)CO)CCCCCCCC
PubChem CID 448271
CAS RN —
Other names [(2S)-2-butanoyloxy-3-hydroxypropyl] nonanoate • [(2S)-2-butanoyloxy-3-hydroxy-propyl] nonanoate • nonanoic acid [(2S)-3-hydroxy-2-(1-oxobutoxy)propyl] ester • pelargonic acid [(2S)-2-butyryloxy-3-hydroxy-propyl] ester • B3H

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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