Metabolomics Structure Database
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MW REGNO: | 70703 |
Common Name: | Rapamycin |
Systematic Name: | (2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoic acid |
Synonyms: | Rapamune; Rapamycin (TN); Rapamune (TN); (-)-Rapamycin; RAPA [PubChem Synonyms] |
Exact Mass: | |
Formula: | C51H79NO13 |
InChIKey: | QFJCIRLUMZQUOT-MQTWOLQFSA-N |
ClassyFire superclass: | Phenylpropanoids and polyketides [C0000261] |
ClassyFire class: | Macrolide lactams [C0001900] |
ClassyFire subclass: | Macrolide lactams [C0001900] |
ClassyFire direct parent: | Aliphatic heteropolycyclic compounds |
NP-MRD NMR spectra: | View NMR spectra |
SMILES: | C[C@@H]1/C=C\C=C\C=C(/C)\[C@H](CC2CC[C@@H](C)[C@@](C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)[C@H](C)/C=C(\C)/[C@H]([C@H](C(=O)[C@H](C)C1)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)O)(O)O2)OC |
Studies: | - |
Select appropriate tab below to view additional details:
External database links:
PubChem CID: | 118701644 |
KEGG ID: | C07909 |
NP-MRD ID(NMR): | NP0003472 |
Plant Metabolite Hub(Pmhub): | MS000001878 |
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