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CHEBI:156901 - (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:156901
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC47H78N4O33
Net Charge0
Average Mass1227.136
Monoisotopic Mass1226.45483
SMILESCC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[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]3NC(C)=O)[C@H]2NC(C)=O)O[C@@H]1O
WURCSWURCS=2.0/5,6,5/[a2112h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-3-4-4-5/a3-b1_a6-d1_b3-c2_d3-e1_d4-f1
InChIInChI=1S/C47H78N4O33/c1-12-27(62)33(68)34(69)44(75-12)80-36-21(10-55)79-42(26(51-16(5)59)39(36)82-43-24(49-14(3)57)32(67)29(64)19(8-53)77-43)74-11-22-31(66)37(25(41(71)76-22)50-15(4)58)81-45-35(70)40(30(65)20(9-54)78-45)84-47(46(72)73)6-17(60)23(48-13(2)56)38(83-47)28(63)18(61)7-52/h12,17-45,52-55,60-71H,6-11H2,1-5H3,(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,72,73)/t12-,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-,47-/m0/s1
InChIKeyXSSJLGIKKOYMMM-CLAFOWBZSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:156901) is a carbohydrates and carbohydrate derivatives (CHEBI:78616)
Synonyms  Source
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->3)-[2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)]-2-acetamido-2-deoxy-alpha-D-galacto-hexopyranoseSUBMITTER
NeuAc(a2-3)Gal(b1-3)[GlcNAc(b1-3)[Fuc(a1-4)]GlcNAc(b1-6)]a-GalNAcSUBMITTER
Manual XrefsDatabases
G25865TCGlyGen
G25865TCGlyTouCan