RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136384
RefMet name	4-Methoxyestradiol
Systematic name	4-methoxy-estra-1,3,5(10)-triene-3beta-ol
Synonyms	PubChem Synonyms
Exact mass	302.188195 (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	C19H26O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42103 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3 /t12-,13-,15+,17+,19+/m1/s1
InChIKey	BCWZIZLVBYHFES-PYEWSWHRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]12CC[C@@H]3c4ccc(c(c4CC[C@H]3[C@@H]1CC[C@@H]2O)OC)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 4-Methoxyestradiol 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 4-Methoxyestradiol
External Links
Pubchem CID	68578
LIPID MAPS	LMST02010055
ChEBI ID	136975
KEGG ID	C05302
HMDB ID	HMDB0012782
Chemspider ID	23976543
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 4-Methoxyestradiol

Rxn ID	KEGG Reaction	Enzyme
R04354	2-Methoxy-17beta-estradiol + UDP-glucuronate <=> 2-Methoxy-estradiol-17beta 3-glucuronide + UDP	UDPglucuronate beta-D-glucuronosyltransferase(acceptor-unspecific)
R04764	2-Hydroxyestradiol + S-Adenosyl-L-methionine <=> 2-Methoxy-17beta-estradiol + S-Adenosyl-L-homocysteine	2-Hydroxyestradiol + S-Adenosyl-L-methionine <=> 2-Methoxy-17beta-estradiol + S-Adenosyl-L-homocysteine

Table of KEGG human pathways containing 4-Methoxyestradiol

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	2