RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135736
RefMet name	Etiocholanolone
Systematic name	3alpha-hydroxy-5beta-androstan-17-one
Synonyms	PubChem Synonyms
Sum Composition	ST 19:1;O2	View other entries in RefMet with this sum composition
Exact mass	290.224580 (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	C19H30O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35341 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+, 18+,19+/m1/s1
InChIKey	QGXBDMJGAMFCBF-BNSUEQOYSA-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]3CCC(=O)[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	C19 Steroids
Distribution of Etiocholanolone 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 Etiocholanolone
External Links
Pubchem CID	5880
LIPID MAPS	LMST02020059
ChEBI ID	28195
KEGG ID	C04373
HMDB ID	HMDB0000490
Chemspider ID	5669
Spectral data for Etiocholanolone 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 Etiocholanolone

Rxn ID	KEGG Reaction	Enzyme
R04309	Etiocholanolone + NAD+ <=> 5beta-Androstane-3,17-dione + NADH + H+	3alpha-Hydroxy-5beta-androstan-17-one:NAD+ oxidoreductase (B-specific)
R04310	Etiocholanolone + NADP+ <=> 5beta-Androstane-3,17-dione + NADPH + H+	3alpha-Hydroxy-5beta-androstan-17-one:NADP+ oxidoreductase (B-specific)
R04352	Etiocholanolone + UDP-glucuronate <=> Etiocholan-3alpha-ol-17-one 3-glucuronide + UDP	UDPglucuronate beta-D-glucuronosyltransferase(acceptor-unspecific)

Table of KEGG human pathways containing Etiocholanolone

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