| Package ID: 2092 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:08:46 |
| Modified at | 2016-09-03 23:08:46 |
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 | OLA-neutral.itp | 4baf0611ec2817679c8a199c001eb5ae4d493b30 |
| Structure | OLA-neutral.pdb | 81c9cb03cda922b9f39aad1aefbfb6ce6bd74102 |
Compound details |
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| Ligand code | OLA |
| Molecule identifier | 096ED9D54E2F59FF |
| Displayed name | (Z)-Octadec-9-enoic acid |
| Canonical IUPAC name | (Z)-octadec-9-enoic acid |
| Formula | C18H34O2 |
| Molecular weight | 282.47 |
| Charge | 0 |
| Number of atoms | 54 |
| SMILES | C(=O)(O)CCCCCCC\C=C/CCCCCCCC |
| PubChem CID | 445639 |
| CAS RN | 191740262400 |
| Other names | (Z)-Octadec-9-enoic acid • 17156-84-2 • 56833-51-3 • 8046-01-3 • 68412-07-7 • cis-Delta9-Octadecenoic acid • 9-Octadecenoic acid (9Z)-, sulfurized • 9-Octadecenoic acid (Z)-, sulfurized • EINECS 270-164-8 • Oleic acid, sulfurized • Sulfurized oleic acid • Sulphurized oleic acid • (9Z)- Octadecenoic acid • .delta.9-cis-Oleic acid • 9,10-Octadecenoic acid • 9-Octadecenoic acid (Z)- • 9-Octadecenoic acid, (Z)- • 9-Octadecenoic acid, cis- • Century cd fatty acid • Elaidoic acid • Emersol 210 • Emersol 211 • Emersol 213 • Emersol 220 White Oleic Acid • Emersol 221 Low Titer White Oleic Acid • Emersol 233ll • Emersol 6321 • Glycon ro • Glycon wo • Groco 2 • Groco 4 • Groco 5l • Groco 6 • Hy-phi 1055 • Hy-phi 1088 • Hy-phi 2066 • Hy-phi 2088 • Hy-phi 2102 • K 52 • LprimeAcide oleique • Metaupon • NSC9856 • Oelsauere • Oleine 7503 • Pamolyn 100 • Red oil • Tego-oleic 130 • Vopcolene 27 • WLN: QV8U9-C • Wecoline OO • Z-9-Octadecenoic acid • cis-.delta.(sup 9)-Octadecenoic acid • cis-.delta.9-Octadecenoate • cis-.delta.9-Octadecenoic acid • cis-9-Octadecenoic acid • cis-Octadec-9-enoic acid • cis-Oleic acid • neo-Fat 90-04 • neo-Fat 92-04 • AIDS-017614 • AIDS017614 • O1257_SIGMA • Oleic Acid-Cyclodextrin Complex • Oleic Acid-Water Soluble • D02315 • Oleic acid (NF) • 9-Octadecenoic acid (9Z)- (9CI) • 9-Octadecenoic-9,10-t2 acid, (9Z)- (9CI) • 9-Octadecenoic-9,10-t2 acid, (Z)- • 9-cis-Octadecenoic acid • 9-octadecenoic acid, (9Z)- • 9Z-Octadecenoic acid • Delta9-cis-Octadecenoic acid • Edenor ATiO5 • Edenor FTiO5 • 4-02-00-01641 (Beilstein Handbook Reference) • 9-Octadecenoic acid (9Z)- • AI3-01291 • Acide oleique [French] • BRN 1726542 • CCRIS 682 • Caswell No. 619 • D 100 • D 100 (fatty acid) • EINECS 204-007-1 • EPA Pesticide Chemical Code 031702 • Emersol 205 • Emersol 6313NF • Extra Oleic 80R • Extra Oleic 90 • Extra Oleic 99 • Extra Olein 80 • Extra Olein 90R • Extraolein 90 • FEMA No. 2815 • FEMA Number 2815 • HSDB 1240 • Industrene 105 • Industrene 205 • Industrene 206 • Lunac O-CA • Lunac O-LL • Lunac O-P • NAA 35 • NSC 9856 • Oleic acid (natural) • Oleic acid, pure • Oleinic acid • Pamolyn • Priolene 6906 • Priolene 6907 • Priolene 6928 • Priolene 6930 • Priolene 6933 • Wecoline OO (VAN) • White oleic acid • Wochem No. 320 • cis-delta(sup 9)-Octadecenoic acid • delta9-cis-Oleic acid • lprimeAcide oleique [French] • O1508_SIGMA • Oleic acid-[9,10-3H] • W281506_ALDRICH • O1630_SIAL • Oleic acid-9,10-t • W281514_ALDRICH • OLA • O1383_SIGMA • OLI • (9Z)-octadec-9-enoic acid • CHEBI:16196 • Oelsaeure • cis-Delta(9)-octadecenoic acid • cis-9-Octadecenoic-9,10-3H2 acid • 75090_FLUKA • NCGC00091119-01 • 27728_RIEDEL • O1008_SIAL • HSCI1_000362 • (9Z)-Octadecenoic acid • C00712 • 9-octadecylenic acid • LMFA01030002 • MLS001056779 • SMR000326739 • cis-9-Octadecenoic Acid • Elainic acid • Emersol 213NF • NCGC00091119-02 • Emersol 214NF • Emersol 233 • Lunac OA • Oleic acid (8CI) • LS-560 • 364525_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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