Package name: (10E,12Z)-hexadeca-10,12-dien-1-ol

Package ID: 931
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:07
Modified at 2016-09-03 23:06:07

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 23:06:07 | Modified at 2016-09-03 23:06:07 | [download zip]
Type Description Hash (SHA1)
Topology BOM.itp 37388623b36671fe56a03f96db91daf726ba5ceb
Structure BOM.pdb aea766afe5d2d640b883c4419b93ce8736ce1904

Compound details
Ligand code BOM
Molecule identifier C4F2229426631157
Displayed name (10E,12Z)-hexadeca-10,12-dien-1-ol
Canonical IUPAC name (10E,12Z)-hexadeca-10,12-dien-1-ol
Formula C16H30O
Molecular weight 238.41
Charge 0
Number of atoms 47
SMILES C(O)CCCCCCCC\C=C\C=C/CCC
PubChem CID 445128
CAS RN 765-17-3
Other names (10E,12Z)-hexadeca-10,12-dien-1-ol • 765-17-3 • 1002-94-4 • BOM • HEXADECA-10,12-DIEN-1-OL • 10E,12Z-hexadecadien-1-ol • 10,12-HEXADECADIEN-1-OL, (E,Z)- • 4-01-00-02295 (Beilstein Handbook Reference) • BRN 1709333 • Isobombycol • Isobombykol • Bombykol • 10,12-Hexadecadien-1-ol • (Z,E)-10,12-Hexadecadien-1-ol • CHEBI:41200 • LMFA05000007 • 10,12-Hexadecadien-1-ol, (Z,E)- • hexadeca-10E,12Z-dien-1-ol

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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