N-Acetylneuraminoyllactose sulfate ester

(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R)-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

Also Known As: ANLS|N-Acetylneuraminlactose sulfate|N-Acetylneuramin lactose sulfate|GlyTouCan:G73540DV|N-Acetylneuraminoyllactose sulfate ester|NeuAc(a2-3)Gal6S(b1-4)Glc|G73540DV|D-Glucopyranose, O-(N-acetyl-alpha-neuraminosyl)-(2-3)-O-6-O-sulfo-beta-D-galactopyranosyl-(1-6)-|(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(sulfooxymethyl)-6-[(2R,3S,4R,5R)-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|3,5-Dideoxy-5-[(1-hydroxyethylidene)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-D-glucopyranose|3,5-Dideoxy-5-[(1-hydroxyethylidene)amino]non-2-ulopyranonosyl-(2->3)-6-O-sulfohexopyranosyl-(1->4)hexopyranose|5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-6-O-sulfo-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranose|D-Glucopyranose,O-(N-acetyl-a-neuraminosyl)-(2®3)-O-6-O-sulfo-b-D-galactopyranosyl-(1®6)- (9CI)|WURCS=2.0/3,3,2/[a2122h-1x_1-5][a2112h-1b_1-5_6*OSO/3=O/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a4-b1_b3-c2

Molecular Formula	C23H39NO22S
Molecular Weight	713.16846 g/mol
LogP	-8.3963
Topological Polar Surface Area	378.45 Ų
Hydrogen Bond Donors	13
Hydrogen Bond Acceptors	20
Rotatable Bonds	13
Exact Mass	713.16846
Monoisotopic Mass	713.16846
Heavy Atoms	47
Complexity	1175.5968

Chemical Identifiers

CAS Number	22352-48-3
SMILES	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)COS(=O)(=O)O)O)O