RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0126043
RefMet name	Estrone
Systematic name	3-hydroxy-estra-1,3,5(10)-trien-17-one
Synonyms	PubChem Synonyms
Sum Composition	ST 18:4;O2	View other entries in RefMet with this sum composition
Exact mass	270.161980 (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	C18H22O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35275 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+ /m1/s1
InChIKey	DNXHEGUUPJUMQT-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)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 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
External Links
Pubchem CID	5870
LIPID MAPS	LMST02010004
ChEBI ID	17263
KEGG ID	C00468
HMDB ID	HMDB0000145
Chemspider ID	5660
MetaCyc ID	ESTRONE
EPA CompTox	DTXCID10209143
Spectral data for Estrone standards
BMRB ID(NMR)	View NMR spectra
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 Estrone

Rxn ID	KEGG Reaction	Enzyme
R02350	3'-Phosphoadenylyl sulfate + Estrone <=> Adenosine 3',5'-bisphosphate + Estrone 3-sulfate	3'-Phosphoadenylylsulfate:estrone 3-sulfotransferase
R02351	19-Oxoandrost-4-ene-3,17-dione + Oxygen + [Reduced NADPH---hemoprotein reductase] <=> Estrone + Formate + [Oxidized NADPH---hemoprotein reductase] + H2O	19-oxoandrostenedione,NADPH---hemoprotein reductase:oxygen oxidoreductase (aromatizing, formate-forming)
R02352	Estradiol-17beta + NAD+ <=> Estrone + NADH + H+	Estradiol-17beta:NAD+ 17-oxidoreductase
R02353	Estradiol-17beta + NADP+ <=> Estrone + NADPH + H+	Estradiol-17beta:NADP+ 17-oxidoreductase
R02354	Estrone + H+ + Oxygen + NADH <=> 2-Hydroxyestrone + NAD+ + H2O	Estrone + H+ + Oxygen + NADH <=> 2-Hydroxyestrone + NAD+ + H2O
R02355	Estrone + H+ + Oxygen + NADPH <=> 2-Hydroxyestrone + NADP+ + H2O	Estrone + H+ + Oxygen + NADPH <=> 2-Hydroxyestrone + NADP+ + H2O
R02356	Estrone + H+ + Oxygen + NADPH <=> 16alpha-Hydroxyestrone + NADP+ + H2O	Estrone + H+ + Oxygen + NADPH <=> 16alpha-Hydroxyestrone + NADP+ + H2O
R02358	Estrone + UDP-glucuronate <=> Estrone glucuronide + UDP	UDPglucuronate beta-D-glucuronosyltransferase(acceptor-unspecific)

Table of KEGG human pathways containing Estrone

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	8
hsa01100	Metabolic pathways	2
hsa00220	Arginine biosynthesis	1