RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128359
RefMet name	2-Methoxyestrone
Systematic name	2-methoxy,3-hydroxy-estra-1,3,5(10)-trien-17-one
Synonyms	PubChem Synonyms
Sum Composition	ST 19:4;O3	View other entries in RefMet with this sum composition
Exact mass	300.172545 (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	C19H24O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35292 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15 -,19-/m0/s1
InChIKey	WHEUWNKSCXYKBU-QPWUGHHJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)OC)O)[C@@H]1CCC2=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 2-Methoxyestrone 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 2-Methoxyestrone
External Links
Pubchem CID	440624
LIPID MAPS	LMST02010033
ChEBI ID	1189
KEGG ID	C05299
HMDB ID	HMDB0000010
Chemspider ID	389515
Spectral data for 2-Methoxyestrone standards
NP-MRD ID(NMR)	View NMR 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 2-Methoxyestrone

Rxn ID	KEGG Reaction	Enzyme
R04353	2-Methoxyestrone + UDP-glucuronate <=> 2-Methoxyestrone 3-glucuronide + UDP	UDPglucuronate beta-D-glucuronosyltransferase(acceptor-unspecific)
R04762	2-Hydroxyestrone + S-Adenosyl-L-methionine <=> 2-Methoxyestrone + S-Adenosyl-L-homocysteine	S-adenosyl-L-methionine:2-Hydroxyestrone O-methyltransferase

Table of KEGG human pathways containing 2-Methoxyestrone

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