alpha-Cellobiose
Basic information
- CAS
13299-27-9- Standard SMILES
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
GUBGYTABKSRVRQ-MFRLZQSSSA-N- Molecular formula
- C12H22O11
- Average molar mass
- 342.3 g/mol
- Monoisotopic mass
- 342.11621151
Overview
Alpha-cellobiose is a cellobiose with an alpha-configuration at the anomeric position.
Names & identifiers
- Preferred name
- alpha-Cellobiose
- IUPAC
- (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
- English name
- α-D-Glucopyranose, 4-O-β-D-glucopyranosyl-
- Molecular formula
- C12H22O11
- Molecular weight
- 342.3
Names & synonyms
alpha-CellobioseCHEBI:286761-beta-D-Glucopyranosyl-4-alpha-D-glucopyranosebeta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranoseRefChem:936075GlyTouCan:G86802XLG86802XLCELLOBIOSE (D[+])alpha-D-cellobiose4-O-beta-D-glucopyranosyl-alpha-D-glucopyranoseCELLBIOSE13299-27-9
Show more names
Glucose impurity 12Lactulose impurity C(EP)α-D-Glucopyranose, 4-O-β-D-glucopyranosyl-
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2,3,4-triolLactulose Impurity 27Spectrum_001154SpecPlus_000444Spectrum2_001502Spectrum3_001527Spectrum4_001696Spectrum5_000372
Database identifiers
- CAS
13299-27-9- PubChem CID
- 441014
- DTXSID
DTXSID801016012
Properties
Computed structural properties
- XLogP
- -4.7
- Topological polar surface area
- 190 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 382
Experimental & physicochemical properties
Collision Cross Section175.7 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Boiling point
- 667.9 · 667.9±55.0 °C(Predicted)
- Density
- 1.76 · 1.76±0.1 g/cm3(Predicted)
- pka
- 12.02 · 12.02±0.70(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Alpha-cellobiose is a cellobiose with an alpha-configuration at the anomeric position.
Related reactions
1 records
Compound notes
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