Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35376
Common Name:	5-Androstene-3beta,16beta,17alpha-triol
Systematic Name:	5-Androstene-3b,16b,17a-triol
RefMet Name:	5-Androstene-3beta,16beta,17alpha-triol
Synonyms:	[PubChem Synonyms]
Exact Mass:	306.2195 (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:	C19H30O3
InChIKey:	GUGSXATYPSGVAY-CUZKMJQKSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C19 steroids (androgens) and derivatives [ST0202]
SMILES:	C[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H]([C@H]2O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21252251
LIPID MAPS ID:	LMST02020098
HMDB ID:	HMDB0000523
Chemspider ID:	13628101
METLIN ID:	5508
Plant Metabolite Hub(Pmhub):	MS000030023

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