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CHEBI:150547 - [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-Acetamido-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

ChEBI IDCHEBI:150547
ChEBI Name[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-Acetamido-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC22H40N2O19S
Net Charge0
Average Mass668.624
Monoisotopic Mass668.19460
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](CO)NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]1O
WURCSWURCS=2.0/3,3,2/[h2112h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5_6*OSO/3=O/3=O]/1-2-3/a3-b1_b3-c1
InChIInChI=1S/C22H40N2O19S/c1-7(28)23-9(3-25)19(14(31)10(30)4-26)42-21-13(24-8(2)29)20(16(33)11(5-27)40-21)43-22-18(35)17(34)15(32)12(41-22)6-39-44(36,37)38/h9-22,25-27,30-35H,3-6H2,1-2H3,(H,23,28)(H,24,29)(H,36,37,38)/t9-,10+,11+,12+,13+,14-,15-,16+,17-,18+,19+,20+,21-,22-/m0/s1
InChIKeyBPPDXFPRLODUAD-MRCIVFNLSA-N
ChEBI Ontology
Outgoing Relation(s)
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-Acetamido-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (CHEBI:150547) is a N-acyl-hexosamine (CHEBI:21656)
Manual XrefsDatabases
G36498HEGlyTouCan
G36498HEGlyGen