RefMet Compound Details

MW structure	35275 (View MW Metabolite Database details)
RefMet name	Estrone
Systematic name	3-hydroxy-estra-1,3,5(10)-trien-17-one
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)
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
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
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C18 Steroids
Pubchem CID	5870
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
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)
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
R02353	Estradiol-17beta + NADP+ <=> Estrone + NADPH + H+	Estradiol-17beta:NADP+ 17-oxidoreductase
R02356	Estrone + H+ + Oxygen + NADPH <=> 16alpha-Hydroxyestrone + NADP+ + H2O	Estrone + H+ + Oxygen + NADPH <=> 16alpha-Hydroxyestrone + NADP+ + H2O
R02350	3'-Phosphoadenylyl sulfate + Estrone <=> Adenosine 3',5'-bisphosphate + Estrone 3-sulfate	3'-Phosphoadenylylsulfate:estrone 3-sulfotransferase
R02352	Estradiol-17beta + NAD+ <=> Estrone + NADH + H+	Estradiol-17beta:NAD+ 17-oxidoreductase
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