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

Package ID: 1958
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:08:27
Modified at	2016-09-03 23:08:27
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	MTT.itp	024cbe7bc4f2519571c434f89497f6370121068f
Structure	MTT.pdb	a0587dc3197f544dff347a671d9d8b1c5bd7706f

Compound details
Ligand code	MTT
Molecule identifier	5238C567C3DA466E
Displayed name	(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical IUPAC name	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
Formula	C24H42O21
Molecular weight	666.58
Charge	0
Number of atoms	87
SMILES	O4[C@H](O[C@H]1[C@H](O)[C@H]([C@H](O[C@@H]1CO)O[C@H]3[C@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@H](O[C@@H]2CO)O)O)O[C@@H]3CO)O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO
PubChem CID	446495
CAS RN	—
Other names	(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol • (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol • (2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl]oxy]-3-tetrahydropyranyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol • (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-methylol-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol • (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol • ST5411726 • Maltotetraose, DP4 • GLC-(1-4)GLC-(1-4)GLC-(1-4)GLC • M8253_SIGMA • 47877_SUPELCO

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)