Package name: 2-[(hydroxy{[(2r,3r,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1-[(palmitoyloxy)methyl]ethyl heptadecanoate

Package ID: 2217
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.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

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

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:09:03 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PII-ion-1.itp 1eac8e318e125e4d938388190de18d30d0a5e1c3
Structure PII-ion-1.pdb 6b55c6e299e763e4336717fb12c419599b91533a

Compound details

Ligand code PII
Molecule identifier 8504D73250F9BD47
Displayed name 2-[(hydroxy{[(2r,3r,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-1-[(palmitoyloxy)methyl]ethyl heptadecanoate
Canonical IUPAC name
Formula C42H80O13P
Molecular weight 824.06
Charge -1
Number of atoms 136
SMILES C(O[P]([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
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)