RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159130
RefMet name	Medroxyprogesterone acetate
Systematic name	(6alpha)-6-methyl-3,20-dioxopregn-4-en-17-yl acetate
Synonyms	PubChem Synonyms
Exact mass	386.245710 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C24H34O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	53278 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5 H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
InChIKey	PSGAAPLEWMOORI-PEINSRQWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@]3(C(=O)C)OC(=O)C)[C@@]2(C)CCC(=O)C=C12 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Distribution of Medroxyprogesterone acetate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Medroxyprogesterone acetate
External Links
Pubchem CID	6279
ChEBI ID	6716
KEGG ID	C07119
EPA CompTox	DTXCID90209388
Spectral data for Medroxyprogesterone acetate standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)