(2R,3S,4S,5R,6R)-2-[hydroxy(13C)methyl]-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[hydroxy(13C)methyl](2,3,4,5,6-13C5)oxan-2-yl]oxy}(2,3,4,5,6-13C5)oxane-3,4,5-triol

• ChemBase编号: 136460
• 分子式: C12H22O11
• 平均质量: 354.20833806
• 单一同位素质量: 354.15646958
• SMILES: [13CH2]([13C@@H]1[13C@H]([13C@@H]([13C@H]([13C@H](O1)O[13C@@H]1[13C@@H]([13C@H]([13C@@H]([13C@H](O1)[13CH2]O)O)O)O)O)O)O)O
• Canonical SMILES: O[13CH2][13C@H]1O[13C@H](O[13C@H]2O[13C@H]([13CH2]O)[13C@H]([13C@@H]([13C@H]2O)O)O)[13C@@H]([13C@H]([13C@@H]1O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
• InChIKey: HDTRYLNUVZCQOY-OSKVYJSUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R,6R)-2-[hydroxy(^1^3C)methyl]-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[hydroxy(^1^3C)methyl](2,3,4,5,6-^1^3C₅)oxan-2-yl]oxy}(2,3,4,5,6-^1^3C₅)oxane-3,4,5-triol
• IUPAC传统名: (2R,3S,4S,5R,6R)-2-[hydroxy(^1^3C)methyl]-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[hydroxy(^1^3C)methyl](2,3,4,5,6-^1^3C₅)oxan-2-yl]oxy}(2,3,4,5,6-^1^3C₅)oxane-3,4,5-triol
• 别名: α-D-Glucopyranosyl-α-D-glucopyranoside-13C12; D-Trehalose-13C12; α,α-Trehalose-13C12

登记号

• MDL号: MFCD19704785
• PubChem SID: 162230730
• PubChem CID: 71309828

理论计算性质

• Acid pKa: 11.905896
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -4.703375
• LogD (pH = 7.4): -4.703388
• Log P: -4.703375
• 摩尔折射率: 68.3367 cm^3
• 极化性: 28.969793 Å^3
• 极化表面积: 189.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 质量偏移: M+12

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 99% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 354.09 by atom % calculation
• Empirical Formula (Hill Notation): 13C12H22O11

详细说明

Sigma Aldrich - 738921

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.