Metabolomics Structure Database

 
MW REGNO: 69577
Common Name:Zygadenine
Systematic Name:(2R,3S,5R)-2-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-amino-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-piperidin-3-ol
RefMet Name:Zygadenine
Synonyms:AC1L9DSZ; C10831 [PubChem Synonyms]
Exact Mass:
493.3040 (neutral)    Calculate m/z:
Formula:C27H43NO7
InChIKey:NPNDUIMQBJIGQS-IDFKWMMPSA-N
ClassyFire superclass:Lipids and lipid-like molecules [C0000012]
SMILES:C[C@@H]1CC[C@H]2N(C1)C[C@H]1[C@@H]([C@H](O)[C@@H](O)[C@@]3(O)[C@@H]1C[C@]14O[C@]5(O)[C@H](CC[C@H]31)[C@@]4(C)CC[C@H]5O)[C@@]2(C)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:118701449
CHEBI ID:10130
KEGG ID:C10831
Plant Metabolite Hub(Pmhub):MS000011099

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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