Package name: (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

Package ID: 1454
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:18
Modified at 2016-09-03 23:07:18

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 23:07:18 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology GCO-neutral.itp b8a8ce94e175678337f112fb1c7f0b19381367f2
Structure GCO-neutral.pdb e507ff8c362ae34e7f68b1f651fbb244723921d8

Compound details
Ligand code GCO
Molecule identifier F38449738B7EDBFA
Displayed name (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
Canonical IUPAC name (2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid
Formula C6H12O7
Molecular weight 196.16
Charge 0
Number of atoms 25
SMILES C(=O)(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
PubChem CID 10690
CAS RN 723724-74-1
Other names (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid • 723724-74-1 • Glycogenic acid • HSDB 487 • NSC 77381 • Pentahydroxycaproic acid • GCO • 2,3,4,5,6-Pentahydroxycaproic acid • D-Gluconic acid solution • G1951_SIAL • CHEBI:33198 • D-Gluconsaeure • D-Glukonsaeure • 4-03-00-01255 (Beilstein Handbook Reference) • BRN 1726055 • EINECS 208-401-4 • Glosanto • Gluconic acid (VAN)

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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