N-Acetylneuraminoyllactose sulfate ester
基本情報
- CAS
22352-48-3- 標準SMILES
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@@H]1O- InChIKey
DGUVEDGWGJXFCX-METZQCMUSA-N- 分子式
- C23H39NO22S
- 平均分子量
- 713.6 g/mol
- 単同位体質量
- 713.16844305
概要
N-acetylneuraminlactose sulfate is a linear amino trisaccharide consisting of an alpha-sialyl residue linked (23) to an O-6-sulfated beta-D-galactosyl residue that in turn is linked (14) to a D-glucopyranosyl residue at the reducing end. It is found in human and rat milk. It has a role as a human metabolite and a rat metabolite. It is an oligosaccharide sulfate and an amino trisaccharide.
名称と識別子
- 優先名称
- N-Acetylneuraminoyllactose sulfate ester
- IUPAC
- (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
- 英語名
- (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(sulfoox ymethyl)-6-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] oxy-oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2- carboxylic acid
- 分子式
- C23H39NO22S
- 分子量
- 713.62
名称と別名
ANLSN-Acetylneuraminlactose sulfateN-Acetylneuramin lactose sulfate22352-48-3N-Acetylneuraminoyllactose sulfate esterRefChem:162781GlyTouCan:G73540DVG73540DVD-Glucopyranose, O-(N-acetyl-alpha-neuraminosyl)-(2-3)-O-6-O-sulfo-beta-D-galactopyranosyl-(1-6)-DTXSID00945008CHEBI:153518NeuAc(a2-3)Gal6S(b1-4)Glc
名称をさらに表示
(2S,4S,5R,6R)-5-ACETAMIDO-2-[(2R,3S,4S,5R,6S)-3,5-DIHYDROXY-2-(SULFOOX YMETHYL)-6-[(2R,3R,4S,5R)-4,5,6-TRIHYDROXY-2-(HYDROXYMETHYL)OXAN-3-YL] OXY-OXAN-4-YL]OXY-4-HYDROXY-6-[(1S,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2- CARBOXYLIC ACID3,5-Dideoxy-5-[(1-hydroxyethylidene)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-6-O-sulfo-beta-D-galactopyranosyl-(1->4)-D-glucopyranose3,5-Dideoxy-5-[(1-hydroxyethylidene)amino]non-2-ulopyranonosyl-(2->3)-6-O-sulfohexopyranosyl-(1->4)hexopyranose5-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-hexopyranoseWURCS=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
物性
構造計算による物性
- XLogP
- -8.1
- 極性表面積
- 387 Ų
- 水素結合供与体数
- 13
- 水素結合受容体数
- 22
- 回転可能結合数
- 13
- 重原子数
- 47
- 形式電荷
- 0
- 複雑度
- 1,170
物理化学的性質
- 比重(密度)
- 1.867 · 1.867±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 酸解離定数(Pka)
- 1.918 · 1.918±0.70(predicted)
関連反応
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