CHEBI:147962 - (2S,4S,5R,6R)-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-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-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-[(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-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
ChEBI ID CHEBI:147962
Stars This entity has been manually annotated by a third party.
Submitter Gareth Owen
Supplier Information
Download Molfile XML SDF
Formula C37H62N2O33S
Net Charge 0
Average Mass 1094.940
Monoisotopic Mass 1094.29555
InChI InChI=1S/C37H62N2O33S/c1-9(46)38-18-28(69-34-24(55)30(72-73(60,61)62)21(52)13(5-42)65-34)20(51)12(4-41)64-33(18)68-27-15(7-44)66-35(67-26-14(6-43)63-32(57)23(54)22(26)53)25(56)31(27)71-37(36(58)59)2-10(47)17(39-16(49)8-45)29(70-37)19(50)11(48)3-40/h10-15,17-35,40-45,47-48,50-57H,2-8H2,1H3,(H,38,46)(H,39,49)(H,58,59)(H,60,61,62)/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 ONWZXSUQUOLELS-ALTPWQLXSA-N
SMILES S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@H](O[C@]4(O[C@H]([C@H](NC(=O)CO)[C@@H](O)C4)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]5[C@H](O)[C@@H](O)C(O[C@@H]5CO)O)O[C@@H]([C@@H]2O)CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O
ChEBI Ontology
Outgoing (2S,4S,5R,6R)-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-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:147962) is a neuraminic acids (CHEBI:25508)
Synonyms Sources
3-O-sulfo-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-[3,5-dideoxy-5-glycolamido-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)]-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranose SUBMITTER
Gal3S(b1-3)GalNAc(b1-4)[NeuGc(a2-3)]Gal(b1-4)Glc SUBMITTER
WURCS=2.0/5,5,4/[a2122h-1x_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O][a2112h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5_3*OSO/3=O/3=O]/1-2-3-4-5/a4-b1_b3-c2_b4-d1_d3-e1 SUBMITTER
Manual Xrefs Databases
G12848IK GlyTouCan
G12848IK GlyGen
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