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CHEBI:150454 - [(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-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:150454
ChEBI Name[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-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](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)[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](COS(=O)(=O)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-1a_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_d4-e1
InChIInChI=1S/C42H73N3O33S/c1-11-23(54)30(61)32(63)40(70-11)78-37-36(77-41-33(64)31(62)35(19(8-49)73-41)76-39-22(45-14(4)52)29(60)25(56)17(6-47)71-39)27(58)18(7-48)72-42(37)75-34(15(5-46)43-12(2)50)24(55)16(53)9-68-38-21(44-13(3)51)28(59)26(57)20(74-38)10-69-79(65,66)67/h11,15-42,46-49,53-64H,5-10H2,1-4H3,(H,43,50)(H,44,51)(H,45,52)(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
InChIKeyXGDNLISMPKOAOO-WHJOGSEMSA-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)-4-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-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:150454) is a oligosaccharide sulfate (CHEBI:37909)
Manual XrefsDatabases
G39162CCGlyTouCan
G39162CCGlyGen