(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:147806)

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CHEBI:147806 - (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure

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ChEBI ID	CHEBI:147806
ChEBI Name	(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
Submitter	Gareth Owen
Downloads	Molfile

Formula	C36H59N3O27
Net Charge	0
Average Mass	965.862
Monoisotopic Mass	965.33359
SMILES	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)OC(O)[C@@H]3NC(C)=O)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O
WURCS	WURCS=2.0/4,4,3/[a2112h-1x_1-5_2NCC/3=O][a2112h-1b_1-5][Aad21122h-2x_2-6_5NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4/a3-b1_a6-d2_b6-c2
InChI	InChI=1S/C36H59N3O27/c1-10(42)37-19-13(45)4-35(33(56)57,65-29(19)22(49)15(47)6-40)60-8-17-24(51)26(53)27(54)32(63-17)64-28-21(39-12(3)44)31(55)62-18(25(28)52)9-61-36(34(58)59)5-14(46)20(38-11(2)43)30(66-36)23(50)16(48)7-41/h13-32,40-41,45-55H,4-9H2,1-3H3,(H,37,42)(H,38,43)(H,39,44)(H,56,57)(H,58,59)/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27+,28+,29+,30+,31?,32-,35?,36+/m0/s1
InChIKey	MSIIMSIBLFETKP-WODDJDMASA-N

ChEBI Ontology

Outgoing Relation(s)
	(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:147806) is a neuraminic acids (CHEBI:25508)

Synonyms	Source
5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosylonic acid-(2->6)-beta-D-galacto-hexopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)]-2-acetamido-2-deoxy-D-galacto-hexopyranose	SUBMITTER
NeuAc(?2-6)Gal(b1-3)[NeuAc(a2-6)]GalNAc	SUBMITTER

Manual Xrefs	Databases
G12190QO	GlyTouCan
G12190QO	GlyGen