RefMet Compound Details

MW structure	35274 (View MW Metabolite Database details)
RefMet name	Estriol
Systematic name	estra-1,3,5(10)-triene-3,16,17-triol
SMILES	C[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 Composition	ST 18:3;O3	View other entries in RefMet with this sum composition
Exact mass	288.172545 (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	C18H24O3	View other entries in RefMet with this formula
InChI	InChI=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
InChIKey	PROQIPRRNZUXQM-ZXXIGWHRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C18 Steroids
Pubchem CID	5756
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Estriol

Rxn ID	KEGG Reaction	Enzyme
R04681	Estriol + NAD+ <=> 16alpha-Hydroxyestrone + NADH + H+	Estriol:NAD+ 17-oxidoreductase
R04682	Estriol + NADP+ <=> 16alpha-Hydroxyestrone + NADPH + H+	Estriol:NADP+ 17-oxidoreductase
R03089	Estradiol-17beta + H+ + Oxygen + NADPH <=> Estriol + NADP+ + H2O	Estradiol-17beta + H+ + Oxygen + NADPH <=> Estriol + NADP+ + H2O
R04683	UDP-glucuronate + Estriol <=> UDP + 16-Glucuronide-estriol	UDPglucuronate beta-D-glucuronosyltransferase(acceptor-unspecific)

Table of KEGG human pathways containing Estriol

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