Package name: [(2S)-2,3-dihydroxypropyl] [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate

Package ID: 2198
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:01
Modified at 2016-09-03 23:09:01

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 23:09:01 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PGM.itp 7f4f4c3dcfccdfe1284df2ce3dba691b48b34a01
Structure PGM.pdb 4a960c76cfac553aa3613d675587e39c1fc509b9

Compound details

Ligand code PGM
Molecule identifier 6127131CDABFE493
Displayed name [(2S)-2,3-dihydroxypropyl] [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate
Canonical IUPAC name [(2S)-2,3-bis(oxidanyl)propyl] [(2S)-3-hexadecanoyloxy-2-oxidanyl-propyl] phosphate
Formula C22H44O9P
Molecular weight 483.56
Charge -1
Number of atoms 76
SMILES C(O[P]([O-])(=O)OC[C@@H](O)CO)[C@H](COC(=O)CCCCCCCCCCCCCCC)O
PubChem CID 5289143
CAS RN
Other names [(2S)-2,3-dihydroxypropyl] [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate • [(2S)-2,3-dihydroxypropyl] [(2S)-3-hexadecanoyloxy-2-hydroxy-propyl] phosphate • [(2S)-2,3-dihydroxypropyl] [(2S)-2-hydroxy-3-(1-oxohexadecoxy)propyl] phosphate • glyceryl [(2S)-3-hexadecanoyloxy-2-hydroxy-propyl] phosphate • LYSOPHOSPHATIDYLGLYCEROL • PGM • 1-MYRISTOYL-2-HYDROXY-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL)]

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)