| Package ID: 1132 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:06:34 |
| Modified at | 2016-09-03 23:06:34 |
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 | DAO-neutral.itp | 23cf947e9f6280a039cb0c54e1cd32d9cdf48fb4 |
| Structure | DAO-neutral.pdb | 50398502efb41301e679f4b6a528aff1e67c760f |
Compound details |
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| Ligand code | DAO |
| Molecule identifier | 967EA0AD64EF1566 |
| Displayed name | Dodecanoic acid |
| Canonical IUPAC name | dodecanoic acid |
| Formula | C12H24O2 |
| Molecular weight | 200.32 |
| Charge | 0 |
| Number of atoms | 38 |
| SMILES | C(=O)(O)CCCCCCCCCCC |
| PubChem CID | 3893 |
| CAS RN | 143-07-7 |
| Other names | Dodecanoic acid • Lauric acid • 8045-27-0 • 203714-07-2 • 7632-48-6 • 143-07-7 • 8000-62-2 • 4-02-00-01082 (Beilstein Handbook Reference) • AI3-00112 • BRN 1099477 • C12 fatty acid • CCRIS 669 • Dodecoic acid • EINECS 205-582-1 • FEMA No. 2614 • HSDB 6814 • Lauric acid (natural) • Lauric acid, pure • NSC-5026 • NCGC00090919-01 • W261408_ALDRICH • n-Dodecanoic acid • DAO • L556_ALDRICH • LAP • Univol U-314 • NCIOpen2_009480 • L-ALFA-LYSOPHOSPHATIDYLCHOLINE, LAUROYL • LMFA01010012 • [2-((1-OXODODECANOXY-(2-HYDROXY-3-PROPANYL))-PHOSPHONATE-OXY)-ETHYL]-TRIMETHYLAMMONIUM • CH3-[CH2]10-COOH • CHEBI:30805 • Laurinsaeure • WLN: QV11 • 1-Undecanecarboxylic acid • Aliphat No. 4 • C-1297 • Wecoline 1295 • Dodecylic acid • Duodecylic acid • Hydrofol acid 1255 • Hydrofol acid 1295 • Laurostearic acid • NSC5026 • Neo-Fat 12 • Neo-Fat 12-43 • Ninol AA62 extra • C02679 • Vulvic acid • Dodecylcarboxylate • AIDS-049202 • AIDS049202 • DODECANOIC ACID (LAURIC ACID) • LAU • NCGC00090919-02 • L4250_SIGMA • ST023796 • InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14 • Coconut oil fatty acids • 61609_FLUKA • W261416_ALDRICH |
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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