Dataset
![molecular Image]()
Diacetylmorphine (Heroin)
Chemical Info
| InChI | InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1 |
|---|---|
| SMILES | CC(=O)Oc(c5)c(O4)c(c(c5)1)C(C2)(C34)C([H])(C=CC(OC(C)=O)3)C(N(C)C2)C1 |
| InChI Key | GVGLGOZIDCSQPN-PVHGPHFFSA-N |
| Molecular Formula | C21H23NO5 |
| Exact Mass | 369.158 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-WA001030 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2024-01-11T22:29:33.938158 |
| MetadataModified | 2025-02-09T20:21:22.598055 |
| MetadataPublished | 2016-01-19 |
| Related Molecule |
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| DIACETYLMORPHINE | clinicaltrials |
| DIAMORPHINE HYDROCHLORIDE | clinicaltrials |
| DIAMORPHINE | clinicaltrials |
| DIACETYLMORPHINE HYDROCHLORIDE | clinicaltrials |
| 9082 | Guide to Pharmacology |
| DTXSID6046761 | EPA CompTox Dashboard |
| 4412 | DrugCentral |
| J6.494G | Nikkaji |
| DACMOR | CCDC |
| HEROIN | rxnorm |
| DB01452 | DrugBank |
| CHEMBL459324 | ChEMBL |
| 27808 | ChEBI |
| C06534 | KEGG Ligand |
| ZINC000004097183 | ZINC |
| 119279 | Brenda |
| MTBLC27808 | Metabolights |
| PA452619 | PharmGKB |
| SCHEMBL35150 | SureChEMBL |
| 5462328 | PubChem |
| PD009489 | ProbesDrugs |
| 80004389 | NMRShiftDB |
| 14803926 | PubChem: Thomson Pharma |
| 2078-90-2 | ACToR |
| 561-27-3 | ACToR |
| 15375034 | PubChem: Thomson Pharma |
| 70D95007SX | FDA SRS |
| 36758316 | eMolecules |
| 29538165 | eMolecules |
| The data in this table is sourced from UniChem at EBI. | |