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CHEBI:150630 - [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

ChEBI IDCHEBI:150630
ChEBI Name[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC50H86N4O39S
Net Charge0
Average Mass1399.294
Monoisotopic Mass1398.45899
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H](CO)NC(C)=O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
WURCSWURCS=2.0/4,7,6/[h2112h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][a2112h-1b_1-5_6*OSO/3=O/3=O]/1-2-3-2-3-2-4/a3-b1_a6-d1_b4-c1_d4-e1_e3-f1_f4-g1
InChIInChI=1S/C50H86N4O39S/c1-13(61)51-17(5-55)40(89-46-26(53-15(3)63)33(71)42(22(9-59)86-46)90-48-37(75)35(73)29(67)19(6-56)83-48)28(66)18(65)11-81-45-25(52-14(2)62)32(70)41(21(8-58)85-45)92-50-39(77)44(31(69)20(7-57)84-50)93-47-27(54-16(4)64)34(72)43(23(10-60)87-47)91-49-38(76)36(74)30(68)24(88-49)12-82-94(78,79)80/h17-50,55-60,65-77H,5-12H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,78,79,80)/t17-,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+,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1
InChIKeyIMSLLYDTKHOZTG-LGGYMBHOSA-N
ChEBI Ontology
Outgoing Relation(s)
[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (CHEBI:150630) is a oligosaccharide sulfate (CHEBI:37909)
Manual XrefsDatabases
G42147XQGlyTouCan
G42147XQGlyGen