2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CHEBI:150909)

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CHEBI:150909 - 2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Default Structure

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ChEBI ID	CHEBI:150909
ChEBI Name	2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Stars
Last Modified	10 February 2025
Submitter	Gareth Owen
Downloads	Molfile

Formula	C31H52N2O25
Net Charge	0
Average Mass	852.746
Monoisotopic Mass	852.28592
SMILES	CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC3(C(=O)O)CC(O)C(NC(=O)CO)C(C(O)C(O)CO)O3)[C@H]2O)[C@@H]1O
WURCS	WURCS=2.0/4,4,3/[a1122h-1x_1-5][a2122h-1b_1-5_2NCC/3=O][a2112h-1b_1-5][Aadxxxxxh-2a_2-6_5NCCO/3=O]/1-2-3-4/a4-b1_b4-c1_c3-d2
InChI	InChI=1S/C31H52N2O25/c1-8(39)32-16-19(45)23(13(6-37)54-28(16)55-24-12(5-36)52-27(49)21(47)20(24)46)56-29-22(48)26(18(44)11(4-35)53-29)58-31(30(50)51)2-9(40)15(33-14(42)7-38)25(57-31)17(43)10(41)3-34/h9-13,15-29,34-38,40-41,43-49H,2-7H2,1H3,(H,32,39)(H,33,42)(H,50,51)/t9?,10?,11-,12-,13-,15?,16-,17?,18+,19-,20-,21+,22-,23-,24-,25?,26+,27?,28+,29+,31?/m1/s1
InChIKey	YZWPJKJOBMUNOD-MBAFJEEYSA-N

ChEBI Ontology

Outgoing Relation(s)
	2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CHEBI:150909) is a neuraminic acids (CHEBI:25508)

Synonyms	Source
3,5-dideoxy-5-glycolamido-non-2-ulopyranosylonic acid-(2→3)-β-D-galacto-hexopyranosyl-(1→4)-2-acetamido-2-deoxy-β-D-gluco-hexopyranosyl-(1→4)-D-manno-hexopyranose	SUBMITTER
3-deoxy-Non2ulo5NGc-onic(?2-3)Gal(b1-4)GlcNAc(b1-4)Man	SUBMITTER

Manual Xrefs	Databases
G44323XV	GlyTouCan
G44323XV	GlyGen