Package name: methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate

Package ID: 1269
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:52
Modified at 2016-09-03 23:06:52

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 23:06:52 | Modified at 2016-09-03 23:06:52 | [download zip]
Type Description Hash (SHA1)
Topology DR4.itp 5122127530f2f2e4d35b9b32ce94b2b6b82af44c
Structure DR4.pdb 18e00dda88821c1a9ff50ec17a289ecb56fa3207

Compound details

Ligand code DR4
Molecule identifier 7B837BE6008BE23A
Displayed name methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
Canonical IUPAC name methyl 9-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxynonanoate
Formula C16H30O8
Molecular weight 350.41
Charge 0
Number of atoms 54
SMILES COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
PubChem CID 5326972
CAS RN
Other names methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate • methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxynonanoate • 9-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]nonanoic acid methyl ester • 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxypelargonic acid methyl ester • DR4 • GALACTOSE GREASE • METHYL 9-(BETA-D-TALOPYRANOSYLOXY)NONANOATE

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)