RefMet Compound Details

RefMet IDRM0155933
MW structure78608 (View MW Metabolite Database details)
RefMet nameSinalbin   Species distribution   Sample source distribution
Systematic name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
SMILESc1cc(ccc1C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass425.045043 (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
FormulaC14H19NO10S2View other entries in RefMet with this formula
InChIInChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21
,22,23)/t9-,11-,12+,13-,14+/m1/s1
InChIKeyWWBNBPSEKLOHJU-LPUQOGTASA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassCarbohydrates
Main ClassMonosaccharides
Sub ClassGlucosinolates
Pubchem CID656568
ChEBI ID9151
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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