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

• ChemBase编号: 132321
• 分子式: C24H44O22
• 平均质量: 684.59296
• 单一同位素质量: 684.23242305
• SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O.O
• Canonical SMILES: OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O.O
• InChI: InChI=1S/C24H42O21.H2O/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24;/h6-23,25-38H,1-5H2;1H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+;/m1./s1
• InChIKey: YDBMRUQRXAFOAH-KTDNCYJLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate
• IUPAC传统名: (2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate
• 别名: β-D-呋喃果糖基-O-α-D-吡喃半乳糖基-(1→6)-O-α-D-吡喃半乳糖基-(1→6)-α-D-吡喃葡萄糖苷; 羽扇豆糖; 水苏糖 水合物 来源于块茎水苏; α-D-Gal-(1→6)-α-D-Gal-(1→6)-α-D-Glc-(1→2)-β-D-Fru; Stachyose hydrate from Stachys tuberifera; β-D-Fructofuranosyl-O-α-D-galactopyranosyl-(1→6)-O-α-D-galactopyranosyl-(1→6)-α-D-glucopyranoside; Lupeose

登记号

• CAS号: 54261-98-2
• EC号: 207-427-3
• MDL号: MFCD00149457
• Beilstein号: 5710666
• PubChem SID: 24888216; 24899577; 162226598
• PubChem CID: 24981346

理论计算性质

• Acid pKa: 11.625796
• 质子受体: 21
• 质子供体: 14
• LogD (pH = 5.5): -8.070507
• LogD (pH = 7.4): -8.070532
• Log P: -8.070506
• 摩尔折射率: 133.6007 cm^3
• 极化性: 56.598408 Å^3
• 极化表面积: 347.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 比旋光度: [α]24/D +133°, c = 4 in H2O

安全信息

• 德国WGK号: 3
• 安全公开号: 22-24/25
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98%; 98%
• Empirical Formula (Hill Notation): C24H42O21 · xH2O

详细说明

Sigma Aldrich - S4001

包装
10 mg in autosmp vl
Preparation Note
Prepared by a modification of the procedure of von Plante, A. and Schulze, E., Ber., 23, 1692 (1890).
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. S4001.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 851787

包装
1, 5 g in glass bottle
500 mg in glass bottle