Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35334
Common Name:	Epitestosterone
Systematic Name:	17alpha-hydroxyandrost-4-en-3-one
RefMet Name:	Epitestosterone
Synonyms:	[PubChem Synonyms]
Exact Mass:	288.2089 (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:	C19H28O2
InChIKey:	MUMGGOZAMZWBJJ-KZYORJDKSA-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H]([C@@]3(C)CC[C@H]21)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10204
LIPID MAPS ID:	LMST02020051
CHEBI ID:	42534
HMDB ID:	HMDB0000628
Chemspider ID:	9789
METLIN ID:	5601
NP-MRD ID(NMR):	NP0000757
EPA CompTox DB:	DTXCID30209140

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