RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0018356
RefMet name	Estrone 3-sulfate
Systematic name	17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate
Synonyms	PubChem Synonyms
Exact mass	350.118797 (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	C18H22O5S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35301 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20, 21,22)/t14-,15-,16+,18+/m1/s1
InChIKey	JKKFKPJIXZFSSB-CBZIJGRNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)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	C18 Steroids
Distribution of Estrone 3-sulfate 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 Estrone 3-sulfate
External Links
Pubchem CID	3001028
LIPID MAPS	LMST02010043
ChEBI ID	17474
KEGG ID	C02538
HMDB ID	HMDB0001425
Chemspider ID	2272513
MetaCyc ID	ESTRONE-SULFATE
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 Estrone 3-sulfate

Rxn ID	KEGG Reaction	Enzyme
R02350	3'-Phosphoadenylyl sulfate + Estrone <=> Adenosine 3',5'-bisphosphate + Estrone 3-sulfate	3'-Phosphoadenylylsulfate:estrone 3-sulfotransferase

Table of KEGG human pathways containing Estrone 3-sulfate

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	1