EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:153040 - [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-Acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

ChEBI IDCHEBI:153040
ChEBI Name[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-Acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-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](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[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_a6-c1_c3-d1
InChIInChI=1S/C28H50N2O24S/c1-8(34)29-10(3-31)24(53-28-23(44)21(42)18(39)14(52-28)7-49-55(45,46)47)16(37)11(36)6-48-26-15(30-9(2)35)25(19(40)13(5-33)50-26)54-27-22(43)20(41)17(38)12(4-32)51-27/h10-28,31-33,36-44H,3-7H2,1-2H3,(H,29,34)(H,30,35)(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
InChIKeyOXCDTXRYVGPWMJ-SNGQWRALSA-N
ChEBI Ontology
Outgoing Relation(s)
[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-Acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (CHEBI:153040) is a N-acyl-hexosamine (CHEBI:21656)
Manual XrefsDatabases
G65351ELGlyTouCan
G65351ELGlyGen