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16462-44-5 molecular structure
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(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

ChemBase ID: 1461
Molecular Formular: C12H22O11
Molecular Mass: 342.29648
Monoisotopic Mass: 342.11621152
SMILES and InChIs

SMILES:
OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES:
OC[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O
InChI:
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12-/m0/s1
InChIKey:
GUBGYTABKSRVRQ-AEDSEYDFSA-N

Cite this record

CBID:1461 http://www.chembase.cn/molecule-1461.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-{[(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
IUPAC Traditional name
@β-1,4-galactobioside
Synonyms
Mannobiose
Cellobiose
Beta-1,4-Galactobioside
CAS Number
16462-44-5
PubChem SID
46505757
160964920
46508955
46505046
PubChem CID
46936190

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 11.2543745  H Acceptors 11 
H Donor LogD (pH = 5.5) -4.703376 
LogD (pH = 7.4) -4.7034354  Log P -4.703375 
Molar Refractivity 68.3367 cm3 Polarizability 28.969793 Å3
Polar Surface Area 189.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
Log P -3.01  LOG S 0.23 
Solubility (Water) 5.86e+02 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB02061 external link
Item Information
Drug Groups experimental
Description A disaccharide consisting of two glucose units in beta (1-4) glycosidic linkage. Obtained from the partial hydrolysis of cellulose. [PubChem]
External Links
Wikipedia
DrugBank - DB01687 external link
Drug information: experimental
DrugBank - DB02743 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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