RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0033627
RefMet name	21-Hydroxypregnenolone
Systematic name	3beta,21-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	35446 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15 -,16-,17-,18+,20-,21-/m0/s1
InChIKey	MOIQRAOBRXUWGN-WPWXJNKXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]12CC[C@@H](CC1=CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)CC[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 21-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 21-Hydroxypregnenolone
External Links
Pubchem CID	247020
LIPID MAPS	LMST02030167
ChEBI ID	28043
KEGG ID	C05485
HMDB ID	HMDB0004026
Chemspider ID	216208
Spectral data for 21-Hydroxypregnenolone standards
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 21-Hydroxypregnenolone

Rxn ID	KEGG Reaction	Enzyme
R03784	Pregnenolone + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> 21-Hydroxypregnenolone + [Oxidized NADPH---hemoprotein reductase] + H2O	pregnenolone,NADPH-hemoprotein reductase:oxygen oxidoreductase (21-hydroxylating)
R04163	21-Hydroxypregnenolone + NAD+ <=> 11-Deoxycorticosterone + NADH + H+	21-Hydroxypregnenolone:NAD+ 3-oxidoreductase

Table of KEGG human pathways containing 21-Hydroxypregnenolone

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	2