RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128403
RefMet name	Estriol
Systematic name	estra-1,3,5(10)-triene-3,16,17-triol
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	35274 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C18 Steroids
Distribution of Estriol 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 Estriol
External Links
Pubchem CID	5756
LIPID MAPS	LMST02010003
ChEBI ID	27974
KEGG ID	C05141
HMDB ID	HMDB0000153
Chemspider ID	5553
MetaCyc ID	ESTRIOL
EPA CompTox	DTXCID50209142
Spectral data for Estriol standards
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 Estriol

Rxn ID	KEGG Reaction	Enzyme
R03089	Estradiol-17beta + H+ + Oxygen + NADPH <=> Estriol + NADP+ + H2O	Estradiol-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-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