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CHEBI:154896 - [(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate

ChEBI IDCHEBI:154896
ChEBI Name[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC42H73N3O33S
Net Charge0
Average Mass1180.101
Monoisotopic Mass1179.38470
SMILESCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@@H]([C@@H](O)[C@H](O)CO[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](CO)NC(C)=O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)O[C@H](CO)[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][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O]/1-2-3-2-4-5/a3-b1_a6-f1_b2-c1_b3-d1_b6-e1
InChIInChI=1S/C42H73N3O33S/c1-11-23(53)31(61)33(63)40(71-11)78-37-36(77-41-34(64)32(62)26(56)18(7-48)73-41)28(58)19(9-69-39-21(44-13(3)50)29(59)25(55)17(6-47)72-39)75-42(37)76-35(15(5-46)43-12(2)49)24(54)16(52)8-68-38-22(45-14(4)51)30(60)27(57)20(74-38)10-70-79(65,66)67/h11,15-42,46-48,52-64H,5-10H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,65,66,67)/t11-,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-,41-,42-/m0/s1
InChIKeyAROOZNOSIGGRTJ-TZNFJVJMSA-N
ChEBI Ontology
Outgoing Relation(s)
[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate (CHEBI:154896) is a oligosaccharide sulfate (CHEBI:37909)
Manual XrefsDatabases
G90818DNGlyTouCan
G90818DNGlyGen