RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128405
RefMet name	17alpha-Hydroxypregnenolone
Systematic name	3beta,17alpha-dihydroxypregn-5-en-20-one
Synonyms	PubChem Synonyms
Sum Composition	ST 21:2;O3	View other entries in RefMet with this sum composition
Exact mass	332.235145 (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	C21H32O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35393 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16 +,17-,18-,19-,20-,21-/m0/s1
InChIKey	JERGUCIJOXJXHF-TVWVXWENSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)[C@]1(CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)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 17alpha-Hydroxypregnenolone 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 17alpha-Hydroxypregnenolone
External Links
Pubchem CID	91451
LIPID MAPS	LMST02030089
ChEBI ID	28750
KEGG ID	C05138
HMDB ID	HMDB0000363
Chemspider ID	82579
MetaCyc ID	CPD66-23
Spectral data for 17alpha-Hydroxypregnenolone standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS 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 17alpha-Hydroxypregnenolone

Rxn ID	KEGG Reaction	Enzyme
R03327	17alpha-Hydroxypregnenolone + NAD+ <=> 17alpha-Hydroxyprogesterone + NADH + H+	17alpha-Hydroxypregnenolone:NAD+ 3-oxidoreductase
R03783	Pregnenolone + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> 17alpha-Hydroxypregnenolone + [Oxidized NADPH---hemoprotein reductase] + H2O	pregnenolone,NADPH-hemoprotein reductase:oxygen oxidoreductase (17alpha-hydroxylating)
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)
R08517	17alpha-Hydroxypregnenolone + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> Dehydroepiandrosterone + Acetate + [Oxidized NADPH---hemoprotein reductase] + H2O	17alpha-Hydroxypregnenolone,NADPH---hemoprotein reductase:oxygen oxidoreductase (17alpha-hydroxylating, acetate-releasing)

Table of KEGG human pathways containing 17alpha-Hydroxypregnenolone

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	5