Package name: [(2S)-1-octadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadecanoate

Package ID: 1178
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:06:40
Modified at	2016-09-03 23:06:40
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	DGD.itp	b6701db9d91694de642d88d818f0c971589536fb
Structure	DGD.pdb	851526ba1ae4399f8bd9c74dfb8064a9b2464b78

Compound details
Ligand code	DGD
Molecule identifier	0B9E270BF962C36A
Displayed name	[(2S)-1-octadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadecanoate
Canonical IUPAC name	[(2S)-3-[(2R,3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-octadecanoyloxy-propyl] octadecanoate
Formula	C51H96O15
Molecular weight	949.31
Charge	0
Number of atoms	162
SMILES	C(=O)(OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)CCCCCCCCCCCCCCCCC
PubChem CID	15991538
CAS RN	—
Other names	[(2S)-1-octadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] octadecanoate • [(1S)-1-(octadecanoyloxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-ethyl] octadecanoate • octadecanoic acid [(1S)-1-(1-oxooctadecoxymethyl)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]ethyl] ester • stearic acid [(1S)-1-(stearoyloxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-ethyl] ester • [(2S)-1-octadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-propan-2-yl] octadecanoate

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)