| 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 |
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General view |
Detailed view
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References |
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No citations associated with these parameters. | |
These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).
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.
Score 1/5 "These parameters are not validated yet"
Computed validation values
| Type | Description | Hash (SHA1) |
|---|---|---|
| Topology | PLM-neutral.itp | efdac17436e41cc42863af15c10a47ee8627d9a0 |
| Structure | PLM-neutral.pdb | e7f867ca8d5ec35c74cf837d7311595106da6285 |
Compound details |
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| 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 |
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| Type | CC BY-SA – Creative Commons Attribution-Share Alike License | |
| Name | Bogdan I. Iorga | |
| (hidden) | ||
| Source | MOL2FF (http://mol2ff.icsn.cnrs-gif.fr) |
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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