Package name: Hexadecanoic acid

Package ID: 2228
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:05
Modified at 2016-09-03 23:09:05

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 23:09:05 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PLM-neutral.itp efdac17436e41cc42863af15c10a47ee8627d9a0
Structure PLM-neutral.pdb e7f867ca8d5ec35c74cf837d7311595106da6285

Compound details

Ligand code FAT
Molecule identifier 700ADD509AE62B00
Displayed name Hexadecanoic acid
Canonical IUPAC name hexadecanoic acid
Formula C16H32O2
Molecular weight 256.43
Charge 0
Number of atoms 50
SMILES C(=O)(O)CCCCCCCCCCCCCCC
PubChem CID 985
CAS RN 57-10-3
Other names Hexadecanoic acid • palmitic acid • 67701-02-4 • 116860-99-2 • 212625-86-0 • 60605-23-4 • 66321-94-6 • 57-10-3 • Hydrofol • Hystrene 8016 • Hystrene 9016 • Industrene 4516 • NSC 5030 • Palmitic acid (natural) • Palmitic acid 95% • Palmitic acid, pure • LS-2331 • NCGC00164358-01 • W283207_ALDRICH • ST023798 • CHEBI:15756 • PALMITATE • Edenor C16 • C00249 • Cetylic acid • Hexadecylic acid • Loxiol EP 278 • Lunac P 95 • Lunac P 95KC • PLM • PA 900 • Palmitic acid (7CI,8CI) • Palmitinic acid • Prifac 2960 • Pristerene 4934 • hexaectylic acid • D05341 • Palmitic acid (NF) • P5585_SIGMA • 27734_RIEDEL • Lunac P 98 • 76119_FLUKA • FA 1695 • LMFA01010001 • 1-HEXYLDECANOIC ACID • FAT • Hexadecanoic acid (9CI) • P1076_SIGMA • Palmitic acid-[9,10-3H] • P51_ALDRICH • Hydrofol Acid 1690 • P0500_SIGMA • Kortacid 1698 • hexadecoic acid • 1-Pentadecanecarboxylic acid • NSC5030 • Pentadecanecarboxylic acid • WLN: QV15 • n-Hexadecanoic acid • n-Hexadecoic acid • CH3-[CH2]14-COOH • Fatty acids, C14-18 • 4-02-00-01157 (Beilstein Handbook Reference) • AI3-01594 • BRN 0607489 • C16 fatty acid • Palmitinsaeure • EINECS 200-312-9 • Emersol 140 • Emersol 143 • FEMA No. 2832 • HSDB 5001

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)