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

• ChemBase ID: 102716
• Molecular Formular: C18H42O21
• Molecular Mass: 594.51348
• Monoisotopic Mass: 594.22185836
• SMILES: O1[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@]1(O[C@@H]([C@@H](O)[C@@H]1O)CO)CO.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]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O.O.O.O.O.O
• InChI: InChI=1S/C18H32O16.5H2O/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;5*1H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+;;;;;/m1...../s1
• InChIKey: BITMAWRCWSHCRW-PFQJHCPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol pentahydrate; (2S,3R,4S,5R,6R)-2-{[(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}-6-(hydroxymethyl)oxane-3,4,5-triol pentahydrate
• IUPAC Traditional name: raffinose pentahydrate; (2S,3R,4S,5R,6R)-2-{[(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}-6-(hydroxymethyl)oxane-3,4,5-triol pentahydrate
• Synonyms: Melitose; Melitriose; D-(+)-RAFFINOSE PENTAHYDRATE; D-(+)-Raffinose pentahydrate; O-α-D-Galactopyranosyl-(1→6)-α-D-glucopyranosyl β-D-fructofuranoside; O-α-D-吡喃半乳糖基-(1→6)-α-D-吡喃葡萄糖基β-D-呋喃果糖苷; 蜜三糖; 蜜里三糖; D-(+)-棉子糖 五水合物

Database IDs

• CAS Number: 17629-30-0
• EC Number: 208-146-9
• MDL Number: MFCD00071590
• Beilstein Number: 99541
• PubChem SID: 24899394; 24888117; 24899335; 162089971; 24899341
• PubChem CID: 2724100

CALCULATED PROPERTIES

• Acid pKa: 11.695274
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -6.2996707
• LogD (pH = 7.4): -6.2996926
• Log P: -6.2996707
• Molar Refractivity: 101.1874 cm^3
• Polarizability: 42.784054 Å^3
• Polar Surface Area: 268.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless; H2O: soluble0.5 M at 20 °C, clear, colorless; H2O: soluble50 mg/mL
• Apperance: powder
• Melting Point: 78-80 °C; 79-84°C
• Density: 1.465 g/ml
• Optical Rotation: [α]20/D +104 to +106°(lit.); [α]20/D +105±2°, c = 10% in H2O

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; ≥99% (HPAE); ≥99.0%; ≥99.0% (HPLC)
• Grade: for microbiology
• Suitability: suitable for cell culture
• Ignition Residue: ≤0.1%; ≤0.1% (as SO4)
• Impurities: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter
• Cation Traces: Al: ≤0.0005%; As: ≤0.1 mg/kg; Ca: ≤0.0005%; Ca: ≤20 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤0.0005%; Cu: ≤5 mg/kg; Fe: ≤0.0005%; Fe: ≤5 mg/kg; K: ≤0.005%; K: ≤50 mg/kg; Mg: ≤0.0005%; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤0.005%; Na: ≤50 mg/kg; NH4+: ≤0.05%; Ni: ≤5 mg/kg; Pb: ≤0.001%; Pb: ≤5 mg/kg; Zn: ≤0.0005%; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤0.05%; chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤0.05%; sulfate (SO42-): ≤50 mg/kg
• Empirical Formula (Hill Notation): C18H32O16 · 5H2O

DETAILS

MP Biomedicals - 02102797

Crystalline
Pentahydrate

Sigma Aldrich - R0514

包装
10 mg in autosmp vl

Sigma Aldrich - R0250

包装
1 kg in poly bottle
25, 100, 500 g in poly bottle