RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0018361
RefMet name	beta-Estradiol
Systematic name	estra-1,3,5(10)-triene-3,17beta-diol
Synonyms	PubChem Synonyms
Sum Composition	ST 18:3;O2	View other entries in RefMet with this sum composition
Exact mass	272.177630 (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	C18H24O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35273 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+, 17+,18+/m1/s1
InChIKey	VOXZDWNPVJITMN-ZBRFXRBCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)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 beta-Estradiol 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 beta-Estradiol
External Links
Pubchem CID	5757
LIPID MAPS	LMST02010001
ChEBI ID	16469
KEGG ID	C00951
HMDB ID	HMDB0000151
Chemspider ID	5554
MetaCyc ID	CPD-352
EPA CompTox	DTXCID50209046
Spectral data for beta-Estradiol standards
BMRB 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 beta-Estradiol

Rxn ID	KEGG Reaction	Enzyme
R02352	Estradiol-17beta + NAD+ <=> Estrone + NADH + H+	Estradiol-17beta:NAD+ 17-oxidoreductase
R02353	Estradiol-17beta + NADP+ <=> Estrone + NADPH + H+	Estradiol-17beta:NADP+ 17-oxidoreductase
R03087	19-Oxotestosterone + Oxygen + [Reduced NADPH---hemoprotein reductase] <=> Estradiol-17beta + Formate + [Oxidized NADPH---hemoprotein reductase] + H2O	19-oxotestosterone,NADPH---hemoprotein reductase:oxygen oxidoreductase (aromatizing, formate-forming)
R03088	Estradiol-17beta + H+ + Oxygen + NADH <=> 2-Hydroxyestradiol + NAD+ + H2O	Estradiol-17beta + H+ + Oxygen + NADH <=> 2-Hydroxyestradiol + NAD+ + H2O
R03089	Estradiol-17beta + H+ + Oxygen + NADPH <=> Estriol + NADP+ + H2O	Estradiol-17beta + H+ + Oxygen + NADPH <=> Estriol + NADP+ + H2O
R03090	Estradiol-17beta + H+ + Oxygen + NADPH <=> 2-Hydroxyestradiol + NADP+ + H2O	Estradiol-17beta + H+ + Oxygen + NADPH <=> 2-Hydroxyestradiol + NADP+ + H2O
R03091	Estradiol-17beta + UDP-glucuronate <=> Estradiol-17beta 3-glucuronide + UDP	UDPglucuronate beta-D-glucuronosyltransferase(acceptor-unspecific)

Table of KEGG human pathways containing beta-Estradiol

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	7
hsa01100	Metabolic pathways	2