RefMet Compound Details

MW structure35275 (View MW Metabolite Database details)
RefMet nameEstrone
Systematic name3-hydroxy-estra-1,3,5(10)-trien-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionST 18:4;O2 View other entries in RefMet with this sum composition
Exact mass270.161980 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC18H22O2View other entries in RefMet with this formula
InChIInChI=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
InChIKeyDNXHEGUUPJUMQT-CBZIJGRNSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassSteroids
Sub ClassC18 Steroids
Pubchem CID5870
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Estrone

Rxn IDKEGG ReactionEnzyme
R02350 3'-Phosphoadenylyl sulfate + Estrone <=> Adenosine 3',5'-bisphosphate + Estrone 3-sulfate3'-Phosphoadenylylsulfate:estrone 3-sulfotransferase
R02351 19-Oxoandrost-4-ene-3,17-dione + Oxygen + [Reduced NADPH---hemoprotein reductase] <=> Estrone + Formate + [Oxidized NADPH---hemoprotein reductase] + H2O19-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+ + H2OEstrone + H+ + Oxygen + NADH <=> 2-Hydroxyestrone + NAD+ + H2O
R02355 Estrone + H+ + Oxygen + NADPH <=> 2-Hydroxyestrone + NADP+ + H2OEstrone + H+ + Oxygen + NADPH <=> 2-Hydroxyestrone + NADP+ + H2O
R02356 Estrone + H+ + Oxygen + NADPH <=> 16alpha-Hydroxyestrone + NADP+ + H2OEstrone + H+ + Oxygen + NADPH <=> 16alpha-Hydroxyestrone + NADP+ + H2O
R02358 Estrone + UDP-glucuronate <=> Estrone glucuronide + UDPUDPglucuronate beta-D-glucuronosyltransferase(acceptor-unspecific)

Table of KEGG human pathways containing Estrone

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