Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35332
Common Name:	5alpha-dihydrotesosterone
Systematic Name:	17beta-hydroxy-androstan-3-one
RefMet Name:	5alpha-Dihydrotesosterone
Synonyms:	Stanolone [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:	NVKAWKQGWWIWPM-ABEVXSGRSA-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@]12CCC(=O)C[C@@H]1CC[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:	10635
LIPID MAPS ID:	LMST02020042
CHEBI ID:	16330
HMDB ID:	HMDB0002961
KEGG ID:	C03917
Chemspider ID:	10189
METLIN ID:	2789
MetaCyc ID:	17-BETA-HYDROXY-5ALPHA-ANDROSTAN-3-O
Plant Metabolite Hub(Pmhub):	MS000014671

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	302.76 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	4.25
Molar Refractivity:	83.25
Fraction sp3 Carbons:	0.95
sp3 Carbons:	18

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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