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CHEBI:150036 - N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6S)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

ChEBI IDCHEBI:150036
ChEBI NameN-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6S)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC50H86N4O36
Net Charge0
Average Mass1319.230
Monoisotopic Mass1318.50218
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@@H](O[C@@H]([C@H](O)[C@H](CO)NC(C)=O)[C@H](O)CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
WURCSWURCS=2.0/4,7,6/[h2122h_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-3-4-4-3-4/a4-b1_b3-c1_b4-e1_b6-f1_c2-d1_f2-g1
InChIInChI=1S/C50H86N4O36/c1-13(62)51-17(5-55)28(67)40(18(66)6-56)86-48-39(78)42(88-50-44(38(77)33(72)23(11-61)84-50)90-47-27(54-16(4)65)36(75)31(70)21(9-59)82-47)41(87-45-25(52-14(2)63)34(73)29(68)19(7-57)80-45)24(85-48)12-79-49-43(37(76)32(71)22(10-60)83-49)89-46-26(53-15(3)64)35(74)30(69)20(8-58)81-46/h17-50,55-61,66-78H,5-12H2,1-4H3,(H,51,62)(H,52,63)(H,53,64)(H,54,65)/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
InChIKeyIMTISCPYOUHFEQ-LHEQWOKYSA-N
ChEBI Ontology
Outgoing Relation(s)
N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6S)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CHEBI:150036) is a oligosaccharide (CHEBI:50699)
Manual XrefsDatabases
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