RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135764
RefMet name	11beta-Hydroxyandrost-4-ene-3,17-dione
Systematic name	11beta-hydroxyandrost-4-ene-3,17-dione
Synonyms	PubChem Synonyms
Sum Composition	ST 19:3;O3	View other entries in RefMet with this sum composition
Exact mass	302.188195 (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	C19H26O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35347 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15 -,17+,18-,19-/m0/s1
InChIKey	WSCUHXPGYUMQEX-KCZNZURUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)C[C@@H]([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	C19 Steroids
Distribution of 11beta-Hydroxyandrost-4-ene-3,17-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 11beta-Hydroxyandrost-4-ene-3,17-dione
External Links
Pubchem CID	94141
LIPID MAPS	LMST02020066
ChEBI ID	27967
KEGG ID	C05284
HMDB ID	HMDB0006773
Chemspider ID	84958
Spectral data for 11beta-Hydroxyandrost-4-ene-3,17-dione 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 11beta-Hydroxyandrost-4-ene-3,17-dione

Rxn ID	KEGG Reaction	Enzyme
R02725	2 Reduced adrenal ferredoxin + Androstenedione + Oxygen + 2 H+ <=> 11beta-Hydroxyandrost-4-ene-3,17-dione + 2 Oxidized adrenal ferredoxin + H2O	Androstenedione,reduced-adrenal-ferredoxin:oxygen oxidoreductase (11-hydroxylating)
R04758	11beta-Hydroxyandrost-4-ene-3,17-dione + NADP+ <=> Adrenosterone + NADPH + H+	11beta-Hydroxyandrost-4-ene-3,17-dione:NADP+ 11-oxidoreductase
R08945	11beta,17beta-Dihydroxy-4-androsten-3-one + NAD+ <=> 11beta-Hydroxyandrost-4-ene-3,17-dione + NADH + H+	11beta,17beta-dihydroxy-4-androsten-3-one:NAD+ 17-oxidoreductase
R08980	11beta,17beta-Dihydroxy-4-androsten-3-one + NADP+ <=> 11beta-Hydroxyandrost-4-ene-3,17-dione + NADPH + H+	11beta,17beta-dihydroxy-4-androsten-3-one:NADP+ 17-oxidoreductase

Table of KEGG human pathways containing 11beta-Hydroxyandrost-4-ene-3,17-dione

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	4