Dataset
![molecular Image]()
Cocaine
Chemical Info
| InChI | InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 |
|---|---|
| SMILES | COC(=O)C(C(OC(=O)c(c3)cccc3)1)C(C2)N(C)C(C2)C1 |
| InChI Key | ZPUCINDJVBIVPJ-LJISPDSOSA-N |
| Molecular Formula | C17H21NO4 |
| Exact Mass | 303.147 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | https://creativecommons.org/licenses/by-nc/4.0 |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000675 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2024-01-11T22:49:25.719763 |
| MetadataModified | 2024-01-11T22:49:25.889654 |
| MetadataPublished | 2016-01-19 |
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| 524652 | eMolecules |
| CHEMBL370805 | ChEMBL |
| COC | PDBe |
| 27958 | ChEBI |
| J43.264D | Nikkaji |
| 2286 | Guide to Pharmacology |
| SCHEMBL21930 | SureChEMBL |
| J2.186.093J | Nikkaji |
| COCAIN | CCDC |
| J442.911G | Nikkaji |
| 446220 | PubChem |
| 60020801 | NMRShiftDB |
| PD009652 | ProbesDrugs |
| GOPRELTO | clinicaltrials |
| 14849677 | PubChem: Thomson Pharma |
| DB00907 | DrugBank |
| coke | Recon |
| 16061210 | PubChem: Thomson Pharma |
| I5Y540LHVR | FDA SRS |
| ZINC000003875336 | ZINC |
| 22418 | BindingDB |
| COCAINE | DailyMed |
| COCAINE | rxnorm |
| GOPRELTO | rxnorm |
| 723 | DrugCentral |
| RX-0041-002 | clinicaltrials |
| COCAINE | clinicaltrials |
| COCAINE HYDROCHLORIDE | clinicaltrials |
| RX-0041 | clinicaltrials |
| RX0041 | clinicaltrials |
| COCAINE HYDROCHLORIDE | rxnorm |
| DTXSID2038443 | EPA CompTox Dashboard |
| cocaine | DailyMed |
| MTBLC27958 | Metabolights |
| HMDB0015043 | Human Metabolome Database |
| 151308 | Brenda |
| 2520 | Brenda |
| The data in this table is sourced from UniChem at EBI. | |