EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:148455 - (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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:148455
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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
FormulaC53H88N4O38
Net Charge0
Average Mass1389.277
Monoisotopic Mass1388.50765
SMILESCC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)O[C@@H]1O
WURCSWURCS=2.0/5,7,6/[a2112h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-2-4-3-5/a3-b1_a6-d1_b3-c1_d3-e1_d4-f1_f3-g2
InChIInChI=1S/C53H88N4O38/c1-13-29(69)35(75)37(77)49(84-13)93-44-28(57-17(5)66)47(89-23(11-62)40(44)90-51-39(79)45(33(73)22(10-61)88-51)95-53(52(81)82)6-18(67)25(54-14(2)63)43(94-53)30(70)19(68)7-58)83-12-24-34(74)41(26(46(80)85-24)55-15(3)64)91-48-27(56-16(4)65)42(32(72)21(9-60)86-48)92-50-38(78)36(76)31(71)20(8-59)87-50/h13,18-51,58-62,67-80H,6-12H2,1-5H3,(H,54,63)(H,55,64)(H,56,65)(H,57,66)(H,81,82)/t13-,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-,51-,53-/m0/s1
InChIKeyAOOMPVRKPDKNCT-YSMYRBHFSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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:148455) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->4)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)-[beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galacto-hexopyranoseSUBMITTER
NeuAc(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-6)[Gal(b1-3)GlcNAc(b1-3)]a-GalNAcSUBMITTER
Manual XrefsDatabases
G25498HIGlyTouCan
G25498HIGlyGen