Package name: (2r)-3-{[(s)-hydroxy{[(1r,2r,3r,4r,5s,6r)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate

Package ID: 2215
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:09:03
Modified at	2016-09-03 23:09:03
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	PIF-ion-1.itp	fc715ad6f612a2de15157a3d02c51646c06dac6b
Structure	PIF-ion-1.pdb	7bedbe53cb76dc89e61f11f4cc5eadbafdd49427

Compound details
Ligand code	PIF
Molecule identifier	8FB7D577FE5A12D6
Displayed name	(2r)-3-{[(s)-hydroxy{[(1r,2r,3r,4r,5s,6r)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate
Canonical IUPAC name
Formula	C25H45O16P2
Molecular weight	663.57
Charge	-3
Number of atoms	88
SMILES	[C@@H]1(O[P]([O-])(=O)[O-])[C@@H](O)[C@H]([C@@H](O[P](OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC)([O-])=O)[C@H](O)[C@H]1O)O
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)