RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0012286
RefMet name	2-Methoxyestrone 3-glucuronide
Systematic name	2-methoxy,3-hydroxy-estra-1,3,5(10)-trien-17-one 3-D-glucuronide
Synonyms	PubChem Synonyms
Sum Composition	ST 19:4;O3;GlcA	View other entries in RefMet with this sum composition
Exact mass	476.204635 (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	C25H32O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36908 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9- 10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1
InChIKey	NZTHZDNDYACBSX-FJNWEKAQSA-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]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)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 3-glucuronide 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 3-glucuronide
External Links
Pubchem CID	443077
LIPID MAPS	LMST05010010
ChEBI ID	37450
KEGG ID	C11132
HMDB ID	HMDB0004482
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 3-glucuronide

Rxn ID	KEGG Reaction	Enzyme
R04353	2-Methoxyestrone + UDP-glucuronate <=> 2-Methoxyestrone 3-glucuronide + UDP	UDPglucuronate beta-D-glucuronosyltransferase(acceptor-unspecific)

Table of KEGG human pathways containing 2-Methoxyestrone 3-glucuronide

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	1