RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135774
RefMet name	3beta,17alpha,21-Trihydroxy-pregnenone
Systematic name	3beta,17alpha,21-Trihydroxy-pregn-5-en-20-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	35421 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t 14-,15+,16-,17-,19-,20-,21-/m0/s1
InChIKey	JNHJGXQUDOYJAK-IYRCEVNGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C(=O)CO)O)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 3beta,17alpha,21-Trihydroxy-pregnenone 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 3beta,17alpha,21-Trihydroxy-pregnenone
External Links
Pubchem CID	192735
LIPID MAPS	LMST02030141
ChEBI ID	27832
KEGG ID	C05487
HMDB ID	HMDB0006762
Chemspider ID	167253
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 3beta,17alpha,21-Trihydroxy-pregnenone

Rxn ID	KEGG Reaction	Enzyme
R04675	17alpha-Hydroxypregnenolone + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> 17alpha,21-Dihydroxypregnenolone + [Oxidized NADPH---hemoprotein reductase] + H2O	17alpha-hydroxypregnenolone,NADPH-hemoprotein reductase:oxygen oxidoreductase (21-hydroxylating)
R04849	11-Deoxycortisol + H+ + NADH <=> 17alpha,21-Dihydroxypregnenolone + NAD+	11-Deoxycortisol delta5-delat4-isomerase
R04850	17alpha,21-Dihydroxypregnenolone + 2 Reduced ferredoxin + Oxygen + 2 H+ <=> 11beta,17alpha,21-Trihydroxypregnenolone + 2 Oxidized ferredoxin + H2O	17alpha,21-dihydroxypregnenolone:oxygen oxidoreductase (11-hydroxylating)

Table of KEGG human pathways containing 3beta,17alpha,21-Trihydroxy-pregnenone

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