RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0126044
RefMet name	Androstenediol
Systematic name	androst-5-en-3beta,17beta-diol
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	35315 (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/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16- ,17-,18-,19-/m0/s1
InChIKey	QADHLRWLCPCEKT-LOVVWNRFSA-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@@]3(C)CC[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	C19 Steroids
Distribution of Androstenediol 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 Androstenediol
External Links
Pubchem CID	10634
LIPID MAPS	LMST02020005
ChEBI ID	2710
KEGG ID	C04295
HMDB ID	HMDB0003818
Chemspider ID	10188
EPA CompTox	DTXCID90209186
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 Androstenediol

Rxn ID	KEGG Reaction	Enzyme
R02499	Testosterone + H+ + NADH <=> Androstenediol + NAD+	Testosterone delta5-delat4-isomerase
R03406	Androstenediol + NAD+ <=> Dehydroepiandrosterone + NADH + H+	Androst-5-ene-3beta,17beta-diol:NAD+ oxidoreductase
R03407	Androstenediol + NADP+ <=> Dehydroepiandrosterone + NADPH + H+	Androst-5-ene-3beta,17beta-diol:NADP+ oxidoreductase

Table of KEGG human pathways containing Androstenediol

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