Package name: [(2R)-3-[[(2R)-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate

Package ID: 1271
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:06:52
Modified at	2016-09-03 23:06:52
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	DR9-ion-1.itp	ee459e9ca9395e7d1e963220c6c21e0fe8a75602
Structure	DR9-ion-1.pdb	432fe85542daeabe9c75d695a6f00840abbd7dc3

Compound details
Ligand code	DR9
Molecule identifier	AEADF7856E9D25B9
Displayed name	[(2R)-3-[[(2R)-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate
Canonical IUPAC name	[(2R)-3-[[(2R)-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate
Formula	C40H74O10P
Molecular weight	745.99
Charge	-1
Number of atoms	125
SMILES	C(O[P](=O)([O-])OC[C@H](O)CO)[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
PubChem CID	5288113
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)