Package name: [(2R)-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-nonanoyloxy-propyl] undecanoate

Package ID: 1075
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:06:26
Modified at	2016-09-03 23:06:26
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	CN3-ion-1.itp	28cfe57ee0d462c5dcb71b2d8d67946007cf5ff3
Structure	CN3-ion-1.pdb	70a469349978537577bb2e38e1ce00f32b9db0f8

Compound details
Ligand code	CN3
Molecule identifier	6F69EC4C5D2F20B0
Displayed name	[(2R)-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-nonanoyloxy-propyl] undecanoate
Canonical IUPAC name	[(2R)-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-nonanoyloxy-propyl] undecanoate
Formula	C36H66O17P2
Molecular weight	832.85
Charge	-2
Number of atoms	121
SMILES	C(O[P]([O-])(=O)OC[C@@H](CO[P](=O)([O-])OC[C@@H](COC(=O)CC)OC(=O)CCC)O)[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCC
PubChem CID	24779690
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)