Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35315
Common Name:	Androstenediol
Systematic Name:	androst-5-en-3beta,17beta-diol
RefMet Name:	Androstenediol
Synonyms:	[PubChem Synonyms]
Exact Mass:	290.2246 (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:	C19H30O2
InChIKey:	QADHLRWLCPCEKT-LOVVWNRFSA-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]3CC[C@@H]([C@@]3(C)CC[C@H]21)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10634
LIPID MAPS ID:	LMST02020005
CHEBI ID:	2710
HMDB ID:	HMDB0003818
KEGG ID:	C04295
Chemspider ID:	10188
METLIN ID:	6983
EPA CompTox DB:	DTXCID90209186
Plant Metabolite Hub(Pmhub):	MS000018286

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