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CHEBI:154219 - [(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,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-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:154219
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,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-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
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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](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=2.0/4,6,5/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O]/1-2-3-2-3-4/a3-b1_a6-f1_b2-c1_b3-d1_d2-e1
InChIInChI=1S/C40H70N2O32S/c1-10-20(49)27(56)30(59)37(66-10)73-34-29(58)23(52)16(6-44)68-39(34)72-33-25(54)17(7-45)69-40(35(33)74-38-31(60)28(57)21(50)11(2)67-38)71-32(14(5-43)41-12(3)46)22(51)15(48)8-64-36-19(42-13(4)47)26(55)24(53)18(70-36)9-65-75(61,62)63/h10-11,14-40,43-45,48-60H,5-9H2,1-4H3,(H,41,46)(H,42,47)(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
InChIKeyQZESTVZLSYKXQZ-FUBKETROSA-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,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-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:154219) is a oligosaccharide sulfate (CHEBI:37909)
Manual XrefsDatabases
G79224KHGlyTouCan
G79224KHGlyGen