CHEBI:146548 - (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
ChEBI ID CHEBI:146548
Stars This entity has been manually annotated by a third party.
Submitter Gareth Owen
Supplier Information ChemicalBook:CB2252935, ChemicalBook:CB01075874, eMolecules:485008, ZINC000000388432
Download Molfile XML SDF
Formula C37H62N2O30
Net Charge 0
Average Mass 1014.887
Monoisotopic Mass 1014.33874
InChI InChI=1S/C37H62N2O30/c1-9(46)38-18-22(53)27(15(7-44)64-33(18)67-30-20(51)12(4-41)62-34(25(30)56)66-28-14(6-43)61-32(58)24(55)23(28)54)65-35-26(57)31(21(52)13(5-42)63-35)69-37(36(59)60)2-10(47)17(39-16(49)8-45)29(68-37)19(50)11(48)3-40/h10-15,17-35,40-45,47-48,50-58H,2-8H2,1H3,(H,38,46)(H,39,49)(H,59,60)/t10-,11+,12+,13+,14+,15+,17+,18+,19+,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32+,33-,34-,35-,37-/m0/s1
InChIKey NRXNZIRNIREFQL-DSKNEWALSA-N
SMILES O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)O[C@@H]([C@@H]1O)CO)[C@]5(O[C@H]([C@H](NC(=O)CO)[C@@H](O)C5)[C@H](O)[C@H](O)CO)C(O)=O
ChEBI Ontology
Outgoing (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:146548) is a neuraminic acids (CHEBI:25508)
Synonyms Sources
3,5-dideoxy-5-glycolamido-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranose SUBMITTER
NeuGc(a2-3)Gal(b1-4)GlcNAc(b1-3)Gal(b1-4)b-Glc SUBMITTER
WURCS=2.0/4,5,4/[a2122h-1b_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-2-4/a4-b1_b3-c1_c4-d1_d3-e2 SUBMITTER
Manual Xrefs Databases
G03361KC GlyGen
G03361KC GlyTouCan
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