Package name: methyl (E)-octadec-9-enoate

Package ID: 453
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:04
Modified at 2016-09-03 23:05:04

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 23:05:04 | Modified at 2016-09-03 23:05:04 | [download zip]
Type Description Hash (SHA1)
Topology 14Y.itp 26f6b7e195fffa4038c76ad76a986f4a4b9ef8d6
Structure 14Y.pdb 8c0aad8815a820e6ceb73dddefca35ad6e57a28a

Compound details

Ligand code 14Y
Molecule identifier F68D9EC1E9530B4F
Displayed name methyl (E)-octadec-9-enoate
Canonical IUPAC name methyl (E)-octadec-9-enoate
Formula C19H36O2
Molecular weight 296.49
Charge 0
Number of atoms 57
SMILES C(=O)(OC)CCCCCCC/C=C/CCCCCCCC
PubChem CID 5280590
CAS RN 112-62-9
Other names methyl (E)-octadec-9-enoate • methyl octadec-9-enoate • octadec-9-enoic acid methyl ester • (E)-octadec-9-enoic acid methyl ester • 112-62-9 • 1937-62-8 • 2462-84-2 • 45119_FLUKA • C03425 • Methyl oleate • Oleic acid methyl ester • Elaidic acid methyl ester • 9-Octadecenoic acid, methyl ester, (9E)- • 9-Octadecenoic acid, methyl ester, (E)- • AI3-36449 • EINECS 217-712-4 • METHYL ELAIDATE • Elaidic acid, methyl ester • E4762_SIGMA • Methyl trans-9-octadecenoate • EINECS 219-559-9

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)