Package name: (2R)-3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol

Package ID: 1761
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:08:00
Modified at	2016-09-03 23:08:00
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	LI1.itp	b8668a5c3bdff774f36aeaaf3222a356896b77d3
Structure	LI1.pdb	b5db873bc4922aff60f56ed7eb0e6d06167bc923

Compound details
Ligand code	LI1
Molecule identifier	989895021EEDDFD2
Displayed name	(2R)-3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol
Canonical IUPAC name	(2R)-3-[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol
Formula	C42H86O3
Molecular weight	639.14
Charge	0
Number of atoms	131
SMILES	C(O)[C@@H](OCC[C@H](C)CCC[C@H](C)CCCCCCCC(C)C)COCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C
PubChem CID	49867239
CAS RN	—
Other names

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)