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

• ChemBase编号: 172517
• 分子式: C42H72O36
• 平均质量: 1152.99948
• 单一同位素质量: 1152.38032862
• SMILES: [C@@H]1([C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C(C(OC1CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
• Canonical SMILES: OCC1O[C@H](O[C@@H]2C(CO)O[C@@H](C([C@H]2O)O)O[C@@H]2C(CO)O[C@@H](C([C@H]2O)O)O[C@@H]2C(CO)OC(C([C@H]2O)O)O)C([C@H]([C@@H]1O[C@H]1OC(CO)[C@H]([C@@H](C1O)O)O[C@H]1OC(CO)[C@H]([C@@H](C1O)O)O[C@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O)O
• InChI: InChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8?,9?,10?,11?,12?,13?,14?,15-,16+,17-,18-,19-,20-,21-,22-,23?,24?,25?,26?,27?,28?,29?,30-,31-,32-,33-,34-,35-,36?,37-,38-,39-,40-,41-,42-/m1/s1
• InChIKey: BNABBHGYYMZMOA-HIXKJGJKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S,5S)-2-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,4S,5S)-2-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-6-{[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: Amyloheptaose; Maltohexaose DP7; Maltoheptaose; O-α-D-glucopyranosyl-(1-4)-O-α-D-glucopyranosyl-(1-4)-O-α-D-glucopyranosyl-(1-4)-O-α-D-glucopyranosyl-(1-4)-O-α-D-glucopyranosyl-(1-4)-O-α-D-glucopyranosyl-(1-4)-D-glucose

登记号

• CAS号: 34620-78-5
• PubChem SID: 164228427
• PubChem CID: 71749890

理论计算性质

• Acid pKa: 11.131651
• 质子受体: 36
• 质子供体: 23
• LogD (pH = 5.5): -13.557554
• LogD (pH = 7.4): -13.557633
• Log P: -13.557553
• 摩尔折射率: 230.4032 cm^3
• 极化性: 98.04164 Å^3
• 极化表面积: 585.28 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: 220-222°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M160050

A novel glucosylation enzyme.

参考文献

• Kuriki, T., et al.: J. Biosci. Bioeng., 87, 557 (1999)
• Meulenbeld, G., et al.: Biotechnol. Bioeng., 70, 363 (1999)
• Moon, Y., et al.: J. Agric. Food Chem., 54, 1230 (1999)