RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0125978
RefMet name	5beta-Pregnane-3alpha,21-diol-11,20-dione
Systematic name	(3R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
Synonyms	PubChem Synonyms
Sum Composition	ST 21:2;O4	View other entries in RefMet with this sum composition
Exact mass	348.230060 (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	C21H32O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35477 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12 -,13-,14+,15+,16?,19-,20+,21+/m1/s1
InChIKey	XWYBFXIUISNTQG-XPYNSANSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]12CC[C@H](C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO)[C@@]3(C)CC(=O)[C@H]21)O 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 5beta-Pregnane-3alpha,21-diol-11,20-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 5beta-Pregnane-3alpha,21-diol-11,20-dione
External Links
Pubchem CID	44263347
LIPID MAPS	LMST02030199
ChEBI ID	175452
KEGG ID	C05478
HMDB ID	HMDB0006755
Chemspider ID	24850110
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 5beta-Pregnane-3alpha,21-diol-11,20-dione

Rxn ID	KEGG Reaction	Enzyme
R04840	Tetrahydrocorticosterone + NADP+ <=> 3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione + NADPH + H+	Tetrahydrocorticosterone:NADP+ 11-oxidoreductase
R04842	3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione + NAD+ <=> 21-Hydroxy-5beta-pregnane-3,11,20-trione + NADH + H+	3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione:NAD+ oxidoreductase (B-specific)
R04843	3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione + NADP+ <=> 21-Hydroxy-5beta-pregnane-3,11,20-trione + NADPH + H+	3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione:NADP+ oxidoreductase (B-specific)

Table of KEGG human pathways containing 5beta-Pregnane-3alpha,21-diol-11,20-dione

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