RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0161247
RefMet name	Urocortisone
Systematic name	3alpha,17alpha,21-trihydroxy-5beta-pregnane-11,20-dione
Synonyms	PubChem Synonyms
Exact mass	364.224975 (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	C21H32O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	49820 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2 H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1
InChIKey	SYGWGHVTLUBCEM-ZIZPXRJBSA-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]3CC[C@](C(=O)CO)([C@@]3(C)CC(=O)[C@H]21)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 Urocortisone 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 Urocortisone
External Links
Pubchem CID	5866
LIPID MAPS	LMST02030098
ChEBI ID	9901
KEGG ID	C05470
Spectral data for Urocortisone standards
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 Urocortisone

Rxn ID	KEGG Reaction	Enzyme
R04829	Tetrahydrocortisone + NAD+ <=> 17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione + NADH + H+	Urocortisone:NAD+ oxidoreductase (B-specific)
R04830	17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione + H+ + NADPH <=> Tetrahydrocortisone + NADP+	Urocortisone:NADP+ oxidoreductase (B-specific)

Table of KEGG human pathways containing Urocortisone

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