Package name: (1s,2r,3r,4s,5r,6s)-2-(alpha-l-allopyranosyloxy)-3,4,5-trihydroxy-6-({6-o-[(1r)-1-hydroxyhexadecyl]-beta-l-gulopyranosyl}oxy)cyclohexyl (2r)-2-{[(1s)-1-hydroxyhexadecyl]oxy}-3-{[(1s,10s)-1-hydroxy-10-methyloctadecyl]oxy}propyl hydrogen (r)-phosphate

Package ID: 2638
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:10:08
Modified at	2016-09-03 23:10:08
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	Z69-ion-1.itp	2fd1699905de2774d22afd4c796da72a57c6fd4f
Structure	Z69-ion-1.pdb	b4fd2c1426b608ff46f56b7c2614fb9b9a7388a1

Compound details
Ligand code	Z69
Molecule identifier	5D8932C4549247E9
Displayed name	(1s,2r,3r,4s,5r,6s)-2-(alpha-l-allopyranosyloxy)-3,4,5-trihydroxy-6-({6-o-[(1r)-1-hydroxyhexadecyl]-beta-l-gulopyranosyl}oxy)cyclohexyl (2r)-2-{[(1s)-1-hydroxyhexadecyl]oxy}-3-{[(1s,10s)-1-hydroxy-10-methyloctadecyl]oxy}propyl hydrogen (r)-phosphate
Canonical IUPAC name
Formula	C72H140O24P
Molecular weight	1420.86
Charge	-1
Number of atoms	237
SMILES	O([C@H]2[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O[C@H]3O[C@H]([C@@H](O)[C@H](O)[C@@H]3O)CO[C@@H](O)CCCCCCCCCCCCCCC)[P](=O)([O-])OC[C@H](O[C@H](O)CCCCCCCCCCCCCCC)CO[C@H](O)CCCCCCCC[C@@H](C)CCCCCCCC
PubChem CID	—
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)