Basic information
- 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-QRZGKKJRSA-N- Molecular formula
- C12H22O11
- Average molar mass
- 342.3 g/mol
- Monoisotopic mass
- 342.11621152
Overview
Beta-cellobiose is a cellobiose with beta configuration at the reducing-end glucose residue. It has a role as an epitope.
Names & identifiers
- Preferred name
- D-(+)-Cellobiose (CNP0226604.15)
- IUPAC
- (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Names & synonyms
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-((2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl)oxy-tetrahydropyran-3,4,5-triolGlyTouCan:G84824ZORefChem:1105354G84824ZOD-(+)-Cellobiose (CNP0226604.15)beta-CellobioseD-CellobioseD(+)-Cellobiose4-O-beta-D-glucopyranosyl-beta-D-glucopyranoseMFCD00136034Cellulose; ss-Amylose
Show more names
a-Cellulose (powdered)beta-D-glucosyl-(1->4)-beta-D-glucose1-beta-D-Glucopyranosyl-4-beta-D-glucopyranoseAI3-18877D-Glucose, 4-O-.beta.-D-glucopyranosyl-UNII-BM3MOX055Hdelta-Cellobiose2rfy
Database identifiers
- CAS
13360-52-6、528-50-7- PubChem CID
- 10712
- DTXSID
DTXSID00873933- ChEBI
CHEBI:36217- Nikkaji
- J1.128.272E
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
Solubility111.0 mg/mL at 15 °C
Melting Point229 - 230 °C
Physical DescriptionSolid
Collision Cross Section
178.1 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
178.66 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
171.82 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
180.9 Ų [M+K]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
180.6 Ų [M+K]+
Chemistry & industry
Pharmacology
Tissue LocationsIntestine
Cellular LocationsCytoplasm
Related reactions
19 records
Linked notes
Loading…