RefMet Compound Details

MW structure36908 (View MW Metabolite Database details)
RefMet name2-Methoxyestrone 3-glucuronide
Systematic name2-methoxy,3-hydroxy-estra-1,3,5(10)-trien-17-one 3-D-glucuronide
SMILESC[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)
Sum CompositionST 19:4;O3;GlcA View other entries in RefMet with this sum composition
Exact mass476.204635 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC25H32O9View other entries in RefMet with this formula
InChIInChI=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
InChIKeyNZTHZDNDYACBSX-FJNWEKAQSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassSteroids
Sub ClassC18 Steroids
Pubchem CID443077
Annotation level1   (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 IDKEGG ReactionEnzyme
R04353 2-Methoxyestrone + UDP-glucuronate <=> 2-Methoxyestrone 3-glucuronide + UDPUDPglucuronate beta-D-glucuronosyltransferase(acceptor-unspecific)

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

Pathway IDHuman Pathway# of reactions
hsa00140 Steroid hormone biosynthesis 1
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