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CHEBI:148090 - [(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1-sulfooxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate

ChEBI IDCHEBI:148090
ChEBI Name[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1-sulfooxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC40H70N2O35S2
Net Charge0
Average Mass1203.113
Monoisotopic Mass1202.32005
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](CO)NC(C)=O)[C@H](O)COS(=O)(=O)O)[C@@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
WURCSWURCS=2.0/4,6,5/[h2122h_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O]/1-2-3-4-2-3/a3-b1_a4-c1_c3-d1_d3-e1_d4-f1
InChIInChI=1S/C40H70N2O35S2/c1-10-20(49)24(53)27(56)37(68-10)73-31(14(5-43)41-12(3)46)32(15(48)8-66-78(60,61)62)74-40-30(59)35(23(52)17(7-45)71-40)77-36-19(42-13(4)47)34(76-38-28(57)25(54)21(50)11(2)69-38)33(18(72-36)9-67-79(63,64)65)75-39-29(58)26(55)22(51)16(6-44)70-39/h10-11,14-40,43-45,48-59H,5-9H2,1-4H3,(H,41,46)(H,42,47)(H,60,61,62)(H,63,64,65)/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
InChIKeyUGPXHYKOPVOONP-ZBGLBNQDSA-N
ChEBI Ontology
Outgoing Relation(s)
[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1-sulfooxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate (CHEBI:148090) is a oligosaccharide sulfate (CHEBI:37909)
Manual XrefsDatabases
G16348REGlyTouCan
G16348REGlyGen