EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:147171 - [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

ChEBI IDCHEBI:147171
ChEBI Name[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC40H70N2O32S
Net Charge0
Average Mass1123.049
Monoisotopic Mass1122.36324
SMILESCC(=O)N[C@H]1[C@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
WURCSWURCS=2.0/5,6,5/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5_3*OSO/3=O/3=O]/1-2-3-4-3-5/a3-b1_a6-d1_b2-c1_d3-e1_d4-f1
InChIInChI=1S/C40H70N2O32S/c1-10-20(50)25(55)28(58)37(65-10)72-33-19(42-13(4)48)36(69-18(8-46)32(33)71-39-30(60)34(74-75(61,62)63)24(54)17(7-45)67-39)64-9-15(49)22(52)31(14(5-43)41-12(3)47)70-40-35(27(57)23(53)16(6-44)68-40)73-38-29(59)26(56)21(51)11(2)66-38/h10-11,14-40,43-46,49-60H,5-9H2,1-4H3,(H,41,47)(H,42,48)(H,61,62,63)/t10-,11-,14-,15+,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,39-,40-/m0/s1
InChIKeyQAOFFBGURWHKQM-ZGZLQSHTSA-N
ChEBI Ontology
Outgoing Relation(s)
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate (CHEBI:147171) is a oligosaccharide (CHEBI:50699)
Manual XrefsDatabases
G10487BHGlyTouCan
G10487BHGlyGen