Metabolomics Structure Database
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| MW REGNO: | 21276 |
| Common Name: | Tacrolimus |
| Systematic Name: | (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone |
| RefMet Name: | Tacrolimus |
| Synonyms: | [PubChem Synonyms] |
| Exact Mass: | |
| Formula: | C44H69NO12 |
| InChIKey: | QJJXYPPXXYFBGM-LFZNUXCKSA-N |
| LIPID MAPS Category: | Polyketides [PK] |
| LIPID MAPS mainclass: | Macrolides and lactone polyketides [PK04] |
| MoNA MS spectra: | View MS spectra |
| SMILES: | C=CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@@H]([C@@H]2[C@H](C[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(=C/[C@@H]3CC[C@H]([C@@H](C3)OC)O)/C)[C@H](C)[C@H](CC1=O)O)(O)O2)OC)OC |
| Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
| PubChem CID: | 445643 |
| LIPID MAPS ID: | LMPK04000003 |
| CHEBI ID: | 61049 |
| HMDB ID: | HMDB0015002 |
| KEGG ID: | C01375 |
| Chemspider ID: | 393220 |
| EPA CompTox DB: | DTXCID00810388 |
| Plant Metabolite Hub(Pmhub): | MS000006946 |
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
