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207511-08-8 molecular structure
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(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate

ChemBase ID: 150705
Molecular Formular: C18H34O17
Molecular Mass: 522.45236
Monoisotopic Mass: 522.17959963
SMILES and InChIs

SMILES:
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](OC([C@@H]([C@H]1O)O)O)CO)CO)O)O)O)O.O
Canonical SMILES:
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O)O)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.O
InChI:
InChI=1S/C18H32O16.H2O/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24;/h4-29H,1-3H2;1H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-;/m1./s1
InChIKey:
HNKASWRMLBJLKJ-HNNWOXMSSA-N

Cite this record

CBID:150705 http://www.chembase.cn/molecule-150705.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate
IUPAC Traditional name
maltotriose hydrate
Synonyms
O-α-D-Glucopyranosyl-(1→4)-O-α-D-glucopyranosyl-(1→4)-O-α-D-glucose
Maltotriose hydrate
O-α-D-吡喃葡糖基-(1→4)-O-α-D-吡喃葡糖基-(1→4)-O-α-D-葡萄糖
麦芽三糖 水合物
CAS Number
207511-08-8
EC Number
214-174-2
MDL Number
MFCD00149451
PubChem SID
162244866
24888208
PubChem CID
16218586

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
851493 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218586 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.215222  H Acceptors 16 
H Donor 11  LogD (pH = 5.5) -6.474211 
LogD (pH = 7.4) -6.474277  Log P -6.4742107 
Molar Refractivity 100.75 cm3 Polarizability 42.784054 Å3
Polar Surface Area 268.68 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132-135 °C(lit.) expand Show data source
Optical Rotation
[α]24/D +162°, c = 2 in H2O expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C18H32O16 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 851493 external link
Packaging
1, 5 g in glass bottle
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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