Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35455
Common Name:	Medroxyprogesterone
Systematic Name:	(6alpha)-17-hydroxy-6-methylpregn-4-ene-3,20-dione
RefMet Name:	Medroxyprogesterone
Synonyms:	17-Hydroxy-6alpha-methyl-pregn-4-ene-3,20-dione; 17-Hydroxy-6alpha-methylprogesterone; 17alpha-Hydroxy-6alpha-methylprogesterone; 6alpha-Methyl-17alpha-hydroxyprogesterone; 6alpha-Methyl-4-pregnen-17alpha-ol-3,20-dione; Medroxyprogesteron [PubChem Synonyms]
Exact Mass:	344.2351 (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:	C22H32O3
InChIKey:	FRQMUZJSZHZSGN-HBNHAYAOSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
Massbank MS spectra:	View MS spectra
SMILES:	C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@]3(C(=O)C)O)[C@@]2(C)CCC(=O)C=C12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10631
LIPID MAPS ID:	LMST02030176
CHEBI ID:	6715
HMDB ID:	HMDB0001939
KEGG ID:	C07119
Chemspider ID:	10185
METLIN ID:	1094
EPA CompTox DB:	DTXCID70209563
Plant Metabolite Hub(Pmhub):	MS000000942

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	358.17 Å3 molecule-1
Toplogical Polar Sufrace Area:	54.37 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	4.37
Molar Refractivity:	97.40
Fraction sp3 Carbons:	0.82
sp3 Carbons:	18

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