Metabolomics Structure Database

 
MW REGNO: 43670
Common Name:Saxagliptin
Systematic Name:(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
Synonyms: [PubChem Synonyms]
Exact Mass:
315.1947 (neutral)    Calculate m/z:
Formula:C18H25N3O2
InChIKey:QGJUIPDUBHWZPV-SGTAVMJGSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:Alpha amino acid amides [C0002309]
SMILES:C1C2CC3(CC1CC(C2)(C3)O)[C@@H](C(=O)N1[C@@H](C[C@@H]2C[C@H]12)C#N)N
Studies:-

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External database links:

PubChem CID:11243969
CHEBI ID:460723
HMDB ID:HMDB0015634
Chemspider ID:9419005
EPA CompTox DB:DTXCID50199130

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

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