(2S,3S,5R)-2-{[(3R,5S,6S)-6-{[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol; methane

• ChemBase编号: 177243
• 分子式: C19H36O16
• 平均质量: 520.47954
• 单一同位素质量: 520.20033507
• SMILES: O1[C@H](OCC2O[C@H]([C@H](O)C([C@H]2O)O)O[C@]2([C@@H](C([C@H](O2)CO)O)O)CO)[C@H](O)C([C@H](C1CO)O)O.C
• Canonical SMILES: OC[C@H]1O[C@@]([C@@H](C1O)O)(CO)O[C@@H]1OC(CO[C@H]2OC(CO)[C@@H](C([C@H]2O)O)O)[C@@H](C([C@H]1O)O)O.C
• InChI: InChI=1S/C18H32O16.CH4/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18;/h5-17,19-29H,1-4H2;1H4/t5?,6-,7?,8+,9+,10?,11?,12?,13+,14+,15-,16+,17+,18+;/m1./s1
• InChIKey: SFSCFFKEHWZPFS-YYVJYEDXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,5R)-2-{[(3R,5S,6S)-6-{[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol; methane
• IUPAC传统名: (2S,3S,5R)-2-{[(3R,5S,6S)-6-{[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol; methane
• 别名: β-D-Fructofuranosyl-O-a-D-galactopyranosyl-(1→6)-α-D-glucopyranoside; Raffinose Pentahydrate; D-(+)-Raffinose Pentahydrate; D-Raffinose Pentahydrate; Gossypose Pentahydrate; Melitose Pentahydrate; Melitriose Pentahydrate; NSC 170228 Pentahydrate; Nittenraffinose Pentahydrate; D-(+)-Raffinose Pentahydrate

登记号

• CAS号: 17629-30-0
• PubChem SID: 164233153
• PubChem CID: 71751915

理论计算性质

• Acid pKa: 11.695274
• 质子受体: 16
• 质子供体: 11
• LogD (pH = 5.5): -6.2996707
• LogD (pH = 7.4): -6.2996926
• Log P: -6.2996707
• 摩尔折射率: 101.1874 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: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White Solid
• 熔点: 80-82°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - R073000

D-(+)-Raffinose is a trisaccharide built from 1 mol each of D-galactose, D-glucose, and D-fructose which are obtained from it by acid hydrolysis. Invertase splits it into melibiose and saccharose. D-(+)-Raffinose occurs in Australian manna; in cottonseed

参考文献

• Suami, et al.: Carbohydr. Res., 26, 234 (1973)
• Rathbone, E.B., et al.: Dev. Food Carbohydr., 2, 145 (1973)