Basic information
- CAS
1257873-20-3- Standard SMILES
OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
PVXPPJIGRGXGCY-TZLCEDOOSA-N- Molecular formula
- C12H22O11
- Average molar mass
- 342.3 g/mol
- Monoisotopic mass
- 342.11621151
Names & identifiers
- Preferred name
- GlyTouCan:G36918VO
- IUPAC
- (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane-3,4,5-triol
Names & synonyms
RefChem:978783GlyTouCan:G36918VOG36918VOSCHEMBL118910DTXSID801370731STL565150AKOS037623354OI04225PD124262C017426-O-(a-D-Glucopyranosyl)-D-fructose (monohydrate)Q27103048
Show more names
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(((2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)methoxy)tetrahydro-2H-pyran-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxy]tetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6S)-2-methylol-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-methylol-tetrahydrofuran-2-yl]methoxy]tetrahydropyran-3,4,5-triol
Database identifiers
- CAS
1257873-20-3- PubChem CID
- 439559
- DTXSID
DTXSID801370731- ChEBI
CHEBI:18394- Nikkaji
- J3.082.223D
Properties
Computed structural properties
- XLogP
- -4.3
- Topological polar surface area
- 190 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 395
Experimental & physicochemical properties
Collision Cross Section
177.9 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；177.6 Ų [M+K]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；176 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
177.31 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]；172.6 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
176.2 Ų [M+Na]+；177.7 Ų [M+K]+；175.4 Ų [M-H]-
Related reactions
10 records
Compound notes
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