Package name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol

Package ID: 1580
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:35
Modified at 2016-09-03 23:07:35

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 23:07:35 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology HSH.itp 786cb560889ee4f7851e763dc23ad2d41636b0a0
Structure HSH.pdb 947fff7f81fc9b5f2276db57c45e472ce7cdf51d

Compound details
Ligand code HSH
Molecule identifier 90DB3C653DBCAA11
Displayed name (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
Canonical IUPAC name (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-octoxy-oxane-3,4,5-triol
Formula C14H28O6
Molecular weight 292.37
Charge 0
Number of atoms 48
SMILES O(CCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
PubChem CID 9549264
CAS RN 40427-75-6
Other names (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol • (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-octoxy-tetrahydropyran-3,4,5-triol • (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-octoxytetrahydropyran-3,4,5-triol • (2R,3R,4S,5R,6R)-2-methylol-6-octoxy-tetrahydropyran-3,4,5-triol • (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-octoxy-oxane-3,4,5-triol • Octyl beta-D-galactoside • nchembio828-comp14

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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