Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35448
Common Name:	(20S)-20-hydroxypregn-4-en-3-one
Systematic Name:	(20S)-20-hydroxypregn-4-en-3-one
Synonyms:	(S)-20-Hydroxypregn-4-en-3-one; 20alpha-Hydroxy-4-pregnen-3-one; 20alpha-Hydroxypregn-4-en-3-one; 20alpha-Hydroxyprogesterone; 20alpha-dihydroprogesterone; dihydroprogesterone [PubChem Synonyms]
Exact Mass:	316.2402 (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:	C21H32O2
InChIKey:	RWBRUCCWZPSBFC-RXRZZTMXSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SMILES:	C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8956
LIPID MAPS ID:	LMST02030169
CHEBI ID:	28453
HMDB ID:	HMDB0003069
KEGG ID:	C04042
Plant Metabolite Hub(Pmhub):	MS000006407

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