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6363-53-7 molecular structure
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(3S,4S,6R)-2-(hydroxymethyl)-6-{[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol hydrate

ChemBase ID: 172520
Molecular Formular: C12H24O12
Molecular Mass: 360.31176
Monoisotopic Mass: 360.12677621
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](C([C@H](OC1CO)O[C@H]1[C@@H](C(C(OC1CO)O)O)O)O)O)O.O
Canonical SMILES:
OCC1OC(O)C([C@H]([C@@H]1O[C@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O)O.O
InChI:
InChI=1S/C12H22O11.H2O/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;1H2/t3?,4?,5-,6+,7-,8?,9?,10-,11?,12-;/m1./s1
InChIKey:
WSVLPVUVIUVCRA-RHNCRMSZSA-N

Cite this record

CBID:172520 http://www.chembase.cn/molecule-172520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S,6R)-2-(hydroxymethyl)-6-{[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol hydrate
IUPAC Traditional name
(3S,4S,6R)-2-(hydroxymethyl)-6-{[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol hydrate
Synonyms
4-O-α-D-Glucopyranosyl-D-glucose Hydrate
4-O-α-D-Glucopyranosyl-D-glucose Monohydrate
Maltobiose Hydrate
D-(+)-Maltose Monohydrate
CAS Number
6363-53-7
PubChem SID
164228430
PubChem CID
71749893

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M160650 external link Add to cart
PubChem 71749893 external link
Data Source Data ID Price
TRC
M160650 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749893 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
121-124°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M160650 external link
A disaccharide commonly found in foods and commonly utilized in brewing processes.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Nowak, B., et al.: J. Food Prot., 69, 2183 (2006)
  • • Ogata, M., et al.: Biol. Pharm. Bull., 30, 1565 (2006)
  • • Bouchard, A., et al.: Eur. J. Pharm. Biopharm., 68, 781 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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