N-[(2R,3R,4S,5R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide

• ChemBase编号: 106070
• 分子式: C24H41N3O16
• 平均质量: 627.59284
• 单一同位素质量: 627.24868225
• SMILES: O=C[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)[C@H](O)[C@H]1NC(=O)C)CO)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@@H](NC(=O)C)C=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O
• InChI: InChI=1S/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-/m0/s1
• InChIKey: LRDDKCYRFNJZBX-WHFMPQCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4S,5R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide
• IUPAC传统名: N-[(2R,3R,4S,5R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide
• 别名: O-[2-Acetamido-2-deoxy-β-D-glucopyranosyl-(1→4)]-O-[2-acetamido-2-deoxy-β-D-glucopyranosyl-(1→4)]-2-acetamido-2-deoxy-D-glucopyranose; N,N′,N′′-Triacetylchitotriose; Chitotriose; N,N',N'-TRIACETYLCHITOTRIOSE

登记号

• CAS号: 38864-21-0
• MDL号: MFCD00136047
• Beilstein号: 75249
• PubChem SID: 24900018; 162092868
• PubChem CID: 123774

理论计算性质

• Acid pKa: 11.340471
• 质子受体: 16
• 质子供体: 11
• LogD (pH = 5.5): -7.9741383
• LogD (pH = 7.4): -7.9741845
• Log P: -7.9741373
• 摩尔折射率: 135.4761 cm^3
• 极化性: 55.621826 Å^3
• 极化表面积: 303.13 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble50 mg/mL, clear to slightly hazy, colorless to faintly yellow

安全信息

• 保存条件: 0°C
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ~95% (HPLC); ≥95% (HPLC)
• 杂质: ≤6% water
• Empirical Formula (Hill Notation): C24H41N3O16

详细说明

MP Biomedicals - 02198906

Possesses immunostimulating and anti-tumor activities.

Sigma Aldrich - T2144

Preparation Note
Prepared by the method of Barker, S.A., et al., J. Chem. Soc., 2218 (1958).
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T2144.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 90251

Other Notes
Studies on a chitooligosaccharide-specific lectin1

参考文献

• Gorbach VI, et al, Carbohyd.Res. , 260(1) : 73-82, Jul 4, (1994).