Metabolomics Structure Database
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| MW REGNO: | 43470 |
| Common Name: | Darunavir |
| Systematic Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)(4-aminobenzene)sulfonamido]-1-phenylbutan-2-yl]carbamate |
| RefMet Name: | Darunavir |
| Synonyms: | [PubChem Synonyms] |
| Exact Mass: | |
| Formula: | C27H37N3O7S |
| InChIKey: | CJBJHOAVZSMMDJ-HEXNFIEUSA-N |
| ClassyFire superclass: | Benzenoids |
| ClassyFire class: | Benzene and substituted derivatives |
| ClassyFire subclass: | Benzenesulfonamides |
| ClassyFire direct parent: | Aminobenzenesulfonamides |
| Massbank MS spectra: | View MS spectra |
| SMILES: | CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)S(=O)(=O)c1ccc(cc1)N |
| Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
| PubChem CID: | 213039 |
| CHEBI ID: | 367163 |
| HMDB ID: | HMDB0015393 |
| Chemspider ID: | 184733 |
| EPA CompTox DB: | DTXCID50204859 |
| Plant Metabolite Hub(Pmhub): | MS000001503 |
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.
