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

Package ID: 1859
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:08:14
Modified at	2016-09-03 23:08:14
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

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

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	MAL.itp	794cfacf7d988bdfcdaeb7b474f0f1573d6af992
Structure	MAL.pdb	d8fcaf5045a625e8a8e75893c17804988e61de83

Compound details
Ligand code	MAL
Molecule identifier	6645F9D0A576DC27
Displayed name	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Canonical IUPAC name	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
Formula	C12H22O11
Molecular weight	342.30
Charge	0
Number of atoms	45
SMILES	O2[C@H](O[C@H]1[C@H](O)[C@H]([C@H](O[C@@H]1CO)O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO
PubChem CID	439341
CAS RN	—
Other names	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol • (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol • (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl]oxy]tetrahydropyran-3,4,5-triol • (2R,3S,4S,5R,6R)-2-methylol-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol • (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol • 9005-84-9 • 4482-75-1 • S2004_SIAL • Starch from potato • 33615_RIEDEL • S5296_SIAL • Starch solution • S2760_SIAL • S5127_SIAL • C00897 • alpha-Malt sugar • alpha-Maltose • Starch, soluble • 319554_ALDRICH • Starch indicator, 1% (w/w) aqueous solution, mercury iodide perservative • 34117_RIEDEL • 85642_FLUKA • S4180_SIAL • Starch potato • 03967_FLUKA • 85652_FLUKA • Starch • Amylodextrin • EINECS 232-686-4 • 18727_RIEDEL • ZINC04095490 • 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose • GLC-(4-1)GLC • C01911 • Disaccharide • CHEBI:18167 • S9765_SIAL • S7260_SIAL • Starch from rice • Corn starch • S5651_SIAL • S2388_SIAL • Starch from corn • 85655_FLUKA • S9679_SIAL • GLC-(1-4)GLC • S4251_SIAL • S4126_SIAL • S1514_SIAL • Starch from wheat • S1520_SIAL • S2630_SIAL • alpha-D-Glcp-(1->4)-alpha-D-Glcp • alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose • Starch from maize

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)