Metabolomics Structure Database

 
MW REGNO: 65145
Common Name:Abiraterone
Systematic Name:17-(pyridin-3-yl)androsta-5,16-dien-3beta-ol
Synonyms:(3beta)-17-(pyridin-3-yl)androsta-5,16-dien-3-ol; 17-(3-Pyridyl)androsta-5,16-dien-3beta-ol [PubChem Synonyms]
Exact Mass:
349.2406 (neutral)    Calculate m/z:
Formula:C24H31NO
InChIKey:GZOSMCIZMLWJML-VJLLXTKPSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Steroids [ST02]
LIPID MAPS subclass:C19 steroids (androgens) and derivatives [ST0202]
MoNA MS spectra:View MS spectra
SMILES:C[C@]12CC[C@@H](CC1=CC[C@H]1[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@H]21)O
Studies:-

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External database links:

PubChem CID:132971
CHEBI ID:68642
EPA CompTox DB:DTXCID50817882

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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