基本情報
- CAS
101627-01-4- 標準SMILES
CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O- InChIKey
NNISLDGFPWIBDF-MPRBLYSKSA-N- 分子式
- C20H35NO16
- 平均分子量
- 545.5 g/mol
概要
Alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc is an amino trisaccharide consisting of two D-galactose residues, linked alpha(13), and an N-acetyl-D-glucosamine residue, linked beta(14), at the reducing end. It has a role as an allergen. It is a glucosamine oligosaccharide and an amino trisaccharide.
名称と識別子
- 優先名称
- alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc
- IUPAC
- N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
- 英語名
- LinearBtrisaccharide
- 分子式
- C20H35NO16
- 分子量
- 545.49
名称と別名
alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNAcCHEBI:18217N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamideN-((3R,4R,5S,6R)-5-((2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl)acetamideRefChem:617152GlyTouCan:G27798EJG27798EJalphaGal1-3betaGal1-4GlcNAcGalalpha1-3Galbeta1-4GlcNAc101627-01-4alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-GlcNAcEpitope ID:141496
名称をさらに表示
Xeno antigen type 2 / Galili antigen triose (>90% NMR)β-D-Glucopyranose, O-α-D-galactopyranosyl-(1→3)-O-β-D-galactopyranosyl-(1→4)-2-(acetylamino)-2-deoxy-
SCHEMBL6806198Gal(a1-3)Gal(b1-4)GlcNAcgal-alpha-1,3-gal-beta-1,4-GlcNAcQ27102913O_FULL_21000000000000_GS_485_c3O-alpha-D-Galactopyranosyl-(1-3)-O-beta-D-galactopyranosyl-(1-4)-2-(acetylamino)-2-deoxy-beta-D-glucopyranose
物性
構造計算による物性
- XLogP
- -6.3
- 極性表面積
- 278 Ų
- 水素結合供与体数
- 11
- 水素結合受容体数
- 16
- 回転可能結合数
- 8
- 重原子数
- 37
- 形式電荷
- 0
- 複雑度
- 747
物理化学的性質
- 沸点
- 998.1 · 998.1±65.0 °C(Predicted)
- 比重(密度)
- 1.71 · 1.71±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 11.93 · 11.93±0.70(Predicted)
化学と産業
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