EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:148640 - [(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-Acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate

ChEBI IDCHEBI:148640
ChEBI Name[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-Acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC28H50N2O24S
Net Charge0
Average Mass830.765
Monoisotopic Mass830.24742
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](CO)NC(C)=O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
WURCSWURCS=2.0/4,4,3/[h2112h_2*NCC/3=O][a2112h-1b_1-5_6*OSO/3=O/3=O][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5]/1-2-3-4/a3-b1_b3-c1_c4-d1
InChIInChI=1S/C28H50N2O24S/c1-8(35)29-10(3-31)23(16(38)11(37)4-32)52-28-22(44)25(18(40)14(51-28)7-48-55(45,46)47)54-26-15(30-9(2)36)19(41)24(13(6-34)50-26)53-27-21(43)20(42)17(39)12(5-33)49-27/h10-28,31-34,37-44H,3-7H2,1-2H3,(H,29,35)(H,30,36)(H,45,46,47)/t10-,11+,12+,13+,14+,15+,16-,17-,18-,19+,20-,21+,22+,23+,24+,25-,26-,27-,28-/m0/s1
InChIKeyVJAYZZIKESCEGM-WXFWLNMJSA-N
ChEBI Ontology
Outgoing Relation(s)
[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-Acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate (CHEBI:148640) is a oligosaccharide sulfate (CHEBI:37909)
Manual XrefsDatabases
G23425OXGlyTouCan
G23425OXGlyGen