(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 133773
• 分子式: C18H32O16
• 平均质量: 504.43708
• 单一同位素质量: 504.16903494
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](OC([C@@H]([C@H]1O)O)O)CO)CO)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17+,18+/m1/s1
• InChIKey: FYGDTMLNYKFZSV-ZWSAEMDYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: polysaccharide
• 别名: (β-D-Glc-[1→4])2-D-Glc; O-β-D-Glucopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→4)-D-glucose; D-(+)-Cellotriose

登记号

• CAS号: 33404-34-1
• MDL号: MFCD00069842
• Beilstein号: 100353
• PubChem SID: 24892370; 162228050
• PubChem CID: 5287993

理论计算性质

• Acid pKa: 11.215222
• 质子受体: 16
• 质子供体: 11
• LogD (pH = 5.5): -6.474211
• LogD (pH = 7.4): -6.474277
• Log P: -6.4742107
• 摩尔折射率: 100.75 cm^3
• 极化性: 42.784054 Å^3
• 极化表面积: 268.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 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%; ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C18H32O16

详细说明

Sigma Aldrich - C1167

Application
Cellulotriose is a 3-glucose polymer cellulodextrin derived from cellulose degradation. Cellotriose and other cellulodextrins, such as cellulobiose, cellotetraose and cellopentaose are used by cellulosic bacteria as sources of energy. Cellotriose is used to help identify, differentiate and characterize oligosaccharide metabolizing enzymes.