RefMet Compound Details

RefMet IDRM0159363
MW structure58861 (View MW Metabolite Database details)
RefMet nameLactobionic acid
Systematic name4-O-beta-D-galactopyranosyl-D-gluconic acid
SMILESC([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass358.111130 (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
FormulaC12H22O12View other entries in RefMet with this formula
InChIInChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-
,8-,9-,10-,12+/m1/s1
InChIKeyJYTUSYBCFIZPBE-AMTLMPIISA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassCarbohydrates
Main ClassMonosaccharides
Sub ClassSugar acids
Pubchem CID7314
ChEBI ID55481
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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