EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:152580 - (2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-Acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:152580
ChEBI Name(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-Acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC36H57N3O28
Net Charge0
Average Mass979.845
Monoisotopic Mass979.31286
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1O
WURCSWURCS=2.0/2,5,4/[a2122h-1a_1-5_2*NCC/3=O][a2122A-1b_1-5]/1-2-1-2-1/a4-b1_b4-c1_c4-d1_d4-e1
InChIInChI=1S/C36H57N3O28/c1-7(43)37-13-18(48)24(11(5-41)59-32(13)58)62-35-22(52)21(51)27(29(66-35)31(56)57)65-34-15(39-9(3)45)19(49)25(12(6-42)61-34)63-36-23(53)20(50)26(28(67-36)30(54)55)64-33-14(38-8(2)44)17(47)16(46)10(4-40)60-33/h10-29,32-36,40-42,46-53,58H,4-6H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,54,55)(H,56,57)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,32+,33-,34-,35-,36-/m1/s1
InChIKeyLIVPDIBHXARCFI-XEEGADELSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-Acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CHEBI:152580) is a amino sugar (CHEBI:28963)
Synonyms  Source
GlcNAc(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)a-GlcNAcSUBMITTER
2-acetamido-2-deoxy-alpha-D-gluco-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranosyluronic acid-(1->4)-2-acetamido-2-deoxy-alpha-D-gluco-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranosyluronic acid-(1->4)-2-acetamido-2-deoxy-alpha-D-gluco-hexopyranoseSUBMITTER
Manual XrefsDatabases
G62881MDGlyTouCan
G62881MDGlyGen