RefMet Compound Details

RefMet IDRM0012284
MW structure36922 (View MW Metabolite Database details)
RefMet name17beta-Estradiol 17-glucosiduronic acid
Systematic name3-hydroxyestra-1,3,5(10)-trien-17beta-yl beta-D-glucopyranosiduronic acid
SMILESC[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionST 18:3;O2;GlcA View other entries in RefMet with this sum composition
Exact mass448.209720 (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
FormulaC24H32O8View other entries in RefMet with this formula
InChIInChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,1
4-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
InChIKeyMTKNDAQYHASLID-QXYWQCSFSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassSteroids
Sub ClassC18 Steroids
Pubchem CID5281887
ChEBI ID791
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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