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CHEBI:153985 - [(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-6-[[(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]oxymethyl]-5-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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:153985
ChEBI Name[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-6-[[(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]oxymethyl]-5-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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
FormulaC48H83N3O38S
Net Charge0
Average Mass1342.242
Monoisotopic Mass1341.43753
SMILESCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@@H]([C@@H](O)[C@H](O)CO[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](CO)NC(C)=O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
WURCSWURCS=2.0/5,7,6/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][a2122h-1b_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O]/1-2-3-2-4-2-5/a3-b1_a6-g1_b2-c1_b3-d1_b6-e1_e4-f1
InChIInChI=1S/C48H83N3O38S/c1-12-25(60)33(68)36(71)45(80-12)89-42-41(88-47-38(73)35(70)28(63)19(7-54)82-47)30(65)21(10-78-44-24(51-15(4)58)32(67)40(20(8-55)83-44)87-46-37(72)34(69)27(62)18(6-53)81-46)85-48(42)86-39(16(5-52)49-13(2)56)26(61)17(59)9-77-43-23(50-14(3)57)31(66)29(64)22(84-43)11-79-90(74,75)76/h12,16-48,52-55,59-73H,5-11H2,1-4H3,(H,49,56)(H,50,57)(H,51,58)(H,74,75,76)/t12-,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+,43+,44+,45-,46-,47-,48-/m0/s1
InChIKeyOBCBNOAQSQGXSU-KFBICWGMSA-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)-6-[[(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]oxymethyl]-5-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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:153985) is a oligosaccharide sulfate (CHEBI:37909)
Manual XrefsDatabases
G81214EKGlyTouCan
G81214EKGlyGen