RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0009613
RefMet name	5alpha-Pregnane-3,20-dione
Systematic name	5alpha-pregnane-3,20-dione
Synonyms	PubChem Synonyms
Sum Composition	ST 21:2;O2	View other entries in RefMet with this sum composition
Exact mass	316.240230 (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	C21H32O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35449 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18 -,19-,20-,21+/m0/s1
InChIKey	XMRPGKVKISIQBV-BJMCWZGWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 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 5alpha-Pregnane-3,20-dione 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 5alpha-Pregnane-3,20-dione
External Links
Pubchem CID	92810
LIPID MAPS	LMST02030170
ChEBI ID	28952
KEGG ID	C03681
HMDB ID	HMDB0003759
Chemspider ID	83782
MetaCyc ID	CPD-293
Spectral data for 5alpha-Pregnane-3,20-dione standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 5alpha-Pregnane-3,20-dione

Rxn ID	KEGG Reaction	Enzyme
R02208	5alpha-Pregnane-3,20-dione + NADP+ <=> Progesterone + NADPH + H+	5alpha-pregnane-3,20-dione:NADP+ delta4-oxidoreductase
R08957	5alpha-Pregnane-3,20-dione + NADPH + H+ <=> Allopregnanolone + NADP+	3alpha-hydroxy-5alpha-pregnan-20-one:NADP+ 3-oxidoreductase (A-specific)
R08958	5alpha-Pregnan-20alpha-ol-3-one + NADP+ <=> 5alpha-Pregnane-3,20-dione + NADPH + H+	5alpha-pregnan-20alpha-ol-3-one:NADP+ 20-oxidoreductase

Table of KEGG human pathways containing 5alpha-Pregnane-3,20-dione

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	3