Package name: (10E,12Z)-octadeca-10,12-dienoic acid

Package ID: 2078
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:44
Modified at 2016-09-03 23:08:44

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 23:08:44 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology ODD-neutral.itp c5d5711214af24ab528e2488c4366ca8abd55af3
Structure ODD-neutral.pdb 042f5b4d04835b74d41437711cb26bb34dcf01d3

Compound details
Ligand code ODD
Molecule identifier 17C04409544CC27A
Displayed name (10E,12Z)-octadeca-10,12-dienoic acid
Canonical IUPAC name (10E,12Z)-octadeca-10,12-dienoic acid
Formula C18H32O2
Molecular weight 280.45
Charge 0
Number of atoms 52
SMILES C(=O)(O)CCCCCCCC\C=C\C=C/CCCCC
PubChem CID 5282800
CAS RN —
Other names (10E,12Z)-octadeca-10,12-dienoic acid • CHEBI:44526 • trans-10, cis-12-octadecadienoic acid • ODD • 10E,12Z-octadecadienoic acid • (10E,12Z)-10,12-Octadecadienoic acid • 10E,Z12-CLA • 94594_FLUKA • Conjugated (10E,12Z)-Linoleic acid solution • Linoleic acid (10-trans, 12-cis) • LMFA01030125

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)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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