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207511-10-2 molecular structure
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(2R,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate

ChemBase ID: 102590
Molecular Formular: C18H34O17
Molecular Mass: 522.45236
Monoisotopic Mass: 522.17959963
SMILES and InChIs

SMILES:
O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@]1(O[C@@H]([C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO)CO.O
Canonical SMILES:
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O.O
InChI:
InChI=1S/C18H32O16.H2O/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17;/h5-17,19-29H,1-4H2;1H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+;/m1./s1
InChIKey:
CFXAVQUXSYFPDE-ZDVKUAOASA-N

Cite this record

CBID:102590 http://www.chembase.cn/molecule-102590.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate
IUPAC Traditional name
melezitose hydrate
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate
Synonyms
O-α-D-Glucopyranosyl-[1-3]-O-β-D-fructofuranosyl-[2-1]-α-D-glucopyranoside
D-(+)-MELEZITOSE MONOHYDRATE
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol hydrate
α-D-Glc-[1→3]-β-D-Fru-[2→1]-α-D-Glc
D-(+)-Melezitose hydrate
O-α-D-Glucopyranosyl-(1→3)-β-D-fructofuranosyl-α-D-glucopyranoside
D-(+)-Melezitose monohydrate
D-(+)-松三糖 水合物
O-α-D-吡喃葡萄糖基-(1→3)-β-D-呋喃果糖基-α-D-吡喃葡萄糖苷
D-(+)-松三糖 一水合物
D-(+)-松三糖.一水合物
CAS Number
207511-10-2
10030-67-8
597-12-6
EC Number
209-894-9
MDL Number
MFCD00149448
Beilstein Number
99539
Merck Index
145819
PubChem SID
24896820
162088488
24882759
PubChem CID
16217716

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.86161  H Acceptors 16 
H Donor 11  LogD (pH = 5.5) -6.2996707 
LogD (pH = 7.4) -6.2996855  Log P -6.2996707 
Molar Refractivity 101.1874 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)
Solubility
H2O: soluble50 mg/mL, clear, colorless expand Show data source
Melting Point
~156 °C (dec.) expand Show data source
156-162°C expand Show data source
160 °C (dec.)(lit.) expand Show data source
ca 160°C dec. expand Show data source
Optical Rotation
[α]20/D +88±2°, c = 4% in H2O expand Show data source
[α]23/D +85.9°, c = 4 in H2O expand Show data source
+88 (c=4 in water) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Hygroscopic expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99% (HPLC) expand Show data source
≥99.0% expand Show data source
≥99.0% (HPLC) expand Show data source
99% expand Show data source
Grade
for microbiology expand Show data source
Salt Data
H2O expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤0.1% (as SO4) expand Show data source
Cation Traces
As: ≤0.1 mg/kg expand Show data source
Ca: ≤500 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤10 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤50 mg/kg expand Show data source
sulfate (SO42-): ≤500 mg/kg expand Show data source
Quality Level
PREMIUM expand Show data source
Empirical Formula (Hill Notation)
C18H32O16 · H2O expand Show data source
C18H32O16 · xH2O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02102258 external link
Monohydrate
Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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