RefMet Compound Details

MW structure35274 (View MW Metabolite Database details)
RefMet nameEstriol
Systematic nameestra-1,3,5(10)-triene-3,16,17-triol
SMILESC[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionST 18:3;O3 View other entries in RefMet with this sum composition
Exact mass288.172545 (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
FormulaC18H24O3View other entries in RefMet with this formula
InChIInChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,
15+,16-,17+,18+/m1/s1
InChIKeyPROQIPRRNZUXQM-ZXXIGWHRSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassSteroids
Sub ClassC18 Steroids
Pubchem CID5756
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Estriol

Rxn IDKEGG ReactionEnzyme
R03089 Estradiol-17beta + H+ + Oxygen + NADPH <=> Estriol + NADP+ + H2OEstradiol-17beta + H+ + Oxygen + NADPH <=> Estriol + NADP+ + H2O
R04681 Estriol + NAD+ <=> 16alpha-Hydroxyestrone + NADH + H+Estriol:NAD+ 17-oxidoreductase
R04682 Estriol + NADP+ <=> 16alpha-Hydroxyestrone + NADPH + H+Estriol:NADP+ 17-oxidoreductase
R04683 UDP-glucuronate + Estriol <=> UDP + 16-Glucuronide-estriolUDPglucuronate beta-D-glucuronosyltransferase(acceptor-unspecific)

Table of KEGG human pathways containing Estriol

Pathway IDHuman Pathway# of reactions
hsa00140 Steroid hormone biosynthesis 4
hsa01100 Metabolic pathways 2
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