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

Package ID: 1650
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:07:44
Modified at	2016-09-03 23:07:44
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	IP9-ion-1.itp	a2cd0c754e9f9ccf91dd7593de1e8b0e2c10eafe
Structure	IP9-ion-1.pdb	98fb48e6e8f3da89375cc2528151905cd64f0df6

Compound details
Ligand code	IP9
Molecule identifier	015EA1A9D933246A
Displayed name	(2r)-3-{[(r)-{[(1s,2s,3r,4s,5s,6s)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctanoate
Canonical IUPAC name
Formula	C25H43O22P4
Molecular weight	819.50
Charge	-7
Number of atoms	94
SMILES	[C@H]1(O[P]([O-])(=O)[O-])[C@H]([C@@H](O[P](OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC)([O-])=O)[C@@H]([C@H]([C@@H]1O[P]([O-])([O-])=O)O[P](=O)([O-])[O-])O)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)