(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 ID: 132321
• Molecular Formular: C24H44O22
• Molecular Mass: 684.59296
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (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 Traditional name: (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
• Synonyms: 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; 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 11.625796
• H Acceptors: 21
• H Donor: 14
• LogD (pH = 5.5): -8.070507
• LogD (pH = 7.4): -8.070532
• Log P: -8.070506
• Molar Refractivity: 133.6007 cm^3
• Polarizability: 56.598408 Å^3
• Polar Surface Area: 347.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]24/D +133°, c = 4 in H2O

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

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

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