RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0125907
RefMet name	5alpha-Androstane-3alpha-ol-17-one sulfate
Systematic name	3alpha-hydroxy-5alpha-androstan-17-one 3-sulfate
Synonyms	PubChem Synonyms
Sum Composition	ST 19:1;O2;S	View other entries in RefMet with this sum composition
Exact mass	370.181397 (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	C19H30O5S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36947 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23 )/t12-,13+,14-,15-,16-,18-,19-/m0/s1
InChIKey	ZMITXKRGXGRMKS-HLUDHZFRSA-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)OS(=O)(=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 5alpha-Androstane-3alpha-ol-17-one sulfate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting 5alpha-Androstane-3alpha-ol-17-one sulfate
External Links
Pubchem CID	159663
LIPID MAPS	LMST05020001
ChEBI ID	83037
KEGG ID	C04555
HMDB ID	HMDB0002759
Chemspider ID	140383
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 5alpha-Androstane-3alpha-ol-17-one sulfate

Rxn ID	KEGG Reaction	Enzyme
R03404	Dehydroepiandrosterone sulfate + H2O <=> Dehydroepiandrosterone + Sulfate	3beta-Hydroxyandrost-5-en-17-one 3-sulfate sulfohydrolase
R03405	3'-Phosphoadenylyl sulfate + Dehydroepiandrosterone <=> Adenosine 3',5'-bisphosphate + Dehydroepiandrosterone sulfate	3'-phosphoadenylylsulfate:alcohol sulfotransferase

Table of KEGG human pathways containing 5alpha-Androstane-3alpha-ol-17-one sulfate

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