Package name: (2r)-2,3-dihydroxypropyl (7z)-tetradec-7-enoate

Package ID: 694
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:36
Modified at 2016-09-03 23:05:36

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 23:05:36 | Modified at 2016-09-03 23:05:36 | [download zip]
Type Description Hash (SHA1)
Topology 7E8.itp 0a31952d2c49fb24c6e56f3d4205735a7c1315e6
Structure 7E8.pdb 0031e6b90db2b05a4ecf8a2117e71035a86078c9

Compound details

Ligand code 7E8
Molecule identifier A202DB9E3D3475E7
Displayed name (2r)-2,3-dihydroxypropyl (7z)-tetradec-7-enoate
Canonical IUPAC name
Formula C17H32O4
Molecular weight 300.44
Charge 0
Number of atoms 53
SMILES C(=O)(OC[C@H](O)CO)CCCCC\C=C/CCCCCC
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)