Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52753
Common Name:	17beta-hydroxy-17-methylestra-4,9,11-trien-3-one
Systematic Name:	17beta-hydroxy-17-methylestra-4,9,11-trien-3-one
RefMet Name:	17beta-Hydroxy-17-methylestra-4,9,11-trien-3-one
Synonyms:	17-methyloestra-4,9,11-trien-3-one,17beta-ol; 17alpha-Methyltrienolone; Methyltrienolone; R1881; R1881 (synthetic androgen) [PubChem Synonyms]
Exact Mass:	284.1776 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C19H24O2
InChIKey:	CCCIJQPRIXGQOE-XWSJACJDSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C18 steroids (estrogens) and derivatives [ST0201]
SMILES:	C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	261000
CHEBI ID:	379896

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