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1109-28-0 molecular structure
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(2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal

ChemBase ID: 102585
Molecular Formular: C18H32O16
Molecular Mass: 504.43708
Monoisotopic Mass: 504.16903494
SMILES and InChIs

SMILES:
O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO)[C@H](O)CO
Canonical SMILES:
OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI:
InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1
InChIKey:
RXVWSYJTUUKTEA-CGQAXDJHSA-N

Cite this record

CBID:102585 http://www.chembase.cn/molecule-102585.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
IUPAC Traditional name
D-maltotriose
Synonyms
D-MALTOTRIOSE
α-D-Glc-[1→4]-α-D-Glc[1→4]-D-Glc
CAS Number
1109-28-0
EC Number
214-174-2
PubChem SID
162090295
PubChem CID
92146

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 92146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.548456  H Acceptors 16 
H Donor 11  LogD (pH = 5.5) -7.110032 
LogD (pH = 7.4) -7.1100626  Log P -7.110032 
Molar Refractivity 102.172195 cm3 Polarizability 42.88 Å3
Polar Surface Area 276.52 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132-135°C expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Purity
>97% expand Show data source
95% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02102242 external link
Very Hygroscopic
Purity: >97%
MP Biomedicals - 02155321 external link
(α-D-Glc-[1→4]-α-D-Glc[1→4]-D-Glc) Purity: 95% Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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