Dataset
![molecular Image]()
Atorvastatin
Chemical Info
| InChI | InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 |
|---|---|
| SMILES | CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)/C(=N/c4ccccc4)/O |
| InChI Key | XUKUURHRXDUEBC-KAYWLYCHSA-N |
| Molecular Formula | C33H35FN2O5 |
| Exact Mass | 558.253 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | https://creativecommons.org/licenses/by/4.0 |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU112901 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2024-01-11T10:14:25.661050 |
| MetadataModified | 2025-02-08T19:11:36.358391 |
| MetadataPublished | 2015-07-05 |
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| ATORVASTATIN | DailyMed |
| 22164 | BindingDB |
| LIPITOR | rxnorm |
| ATORVASTATIN CALCIUM | rxnorm |
| ATORVASTATIN | rxnorm |
| TORVAST | clinicaltrials |
| TOTALIP | clinicaltrials |
| CI-981 | clinicaltrials |
| ATORVASTATIN | clinicaltrials |
| ATORVASTATIN CALCIUM | clinicaltrials |
| ATORVASTATIN CALCIUM HYDRATE | clinicaltrials |
| ATORVASTATIN CALCIUM TRIHYDRATE | clinicaltrials |
| SORTIS | clinicaltrials |
| LIPITOR | clinicaltrials |
| HY-B0589 | MedChemExpress |
| DTXSID8029868 | EPA CompTox Dashboard |
| DTXSID60274003 | EPA CompTox Dashboard |
| 257 | DrugCentral |
| 2949 | Guide to Pharmacology |
| J596.930A | Nikkaji |
| ATORVASTATIN CALCIUM TRIHYDRATE | rxnorm |
| DB01076 | DrugBank |
| CHEMBL1487 | ChEMBL |
| 117 | PDBe |
| C06834 | KEGG Ligand |
| 4365 | Brenda |
| HMDB0005006 | Human Metabolome Database |
| atorvastatin | DailyMed |
| CB4239912 | ChemicalBook |
| CB81269853 | ChemicalBook |
| ZINC000003920719 | ZINC |
| 39548 | ChEBI |
| MCULE-2368532812 | Mcule |
| SCHEMBL3831 | SureChEMBL |
| 14910832 | PubChem: Thomson Pharma |
| 60823 | PubChem |
| PD013106 | ProbesDrugs |
| PA448500 | PharmGKB |
| A0JWA85V8F | FDA SRS |
| LSM-5771 | LINCS |
| 134523-00-5 | ACToR |
| atorvastatin | Atlas |
| 877278 | eMolecules |
| The data in this table is sourced from UniChem at EBI. | |