RefMet Compound Details

RefMet IDRM0155970
MW structure37449 (View MW Metabolite Database details)
RefMet name3'-Sialyllactose
Systematic name(2S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@H](C[C@](C(=O)O)(O[C@H]1[C@@H]([C@@H](CO)O)O)O[C@H]1[C@H]([C@@H](CO)O[C@H]([C@@H]1O)O[C@H]([C
@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O
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Exact mass633.211628 (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
FormulaC23H39NO19View other entries in RefMet with this formula
InChIInChI=1S/C23H39NO19/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27
)14(34)9(31)3-25/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,23-/m0
/s1
InChIKeyOIZGSVFYNBZVIK-FHHHURIISA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassCarbohydrates
Main ClassMonosaccharides
Sub ClassSugar acids
Pubchem CID123914
ChEBI ID59226
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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