EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:146439 - (4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:146439
ChEBI Name(4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC43H72N2O33
Net Charge0
Average Mass1145.030
Monoisotopic Mass1144.40173
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](OC3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O
WURCSWURCS=2.0/5,6,5/[a2122h-1b_1-5][a2112h-1b_1-5][Aad21122h-2x_2-6_5*NCC/3=O][a2112h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-3-4-2-5/a4-b1_b3-c2_b4-d1_d3-e1_e3-f1
InChIInChI=1S/C43H72N2O33/c1-10-21(55)25(59)28(62)39(68-10)76-35-24(58)16(7-48)71-40(29(35)63)75-33-20(45-12(3)52)38(70-15(6-47)23(33)57)74-32-18(9-50)72-41(73-31-17(8-49)69-37(65)27(61)26(31)60)30(64)36(32)78-43(42(66)67)4-13(53)19(44-11(2)51)34(77-43)22(56)14(54)5-46/h10,13-41,46-50,53-65H,4-9H2,1-3H3,(H,44,51)(H,45,52)(H,66,67)/t10-,13-,14+,15+,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-,43?/m0/s1
InChIKeyZESUHUKGYHPJIE-CPCGRFQQSA-N
ChEBI Ontology
Outgoing Relation(s)
(4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:146439) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
6-deoxy-alpha-L-galacto-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosylonic acid-(2->3)]-beta-D-galacto-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranoseSUBMITTER
Fuc(a1-3)Gal(b1-3)GalNAc(b1-4)[NeuAc(?2-3)]Gal(b1-4)b-GlcSUBMITTER
Manual XrefsDatabases
G02660UCGlyGen
G02660UCGlyTouCan