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50787-10-5 molecular structure
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N-(3,4,5-trihydroxy-1-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl)acetamide

ChemBase ID: 134333
Molecular Formular: C14H25NO11
Molecular Mass: 383.3484
Monoisotopic Mass: 383.14276063
SMILES and InChIs

SMILES:
CC(=O)NC(C=O)C(C(C(COC1C(C(C(C(O1)CO)O)O)O)O)O)O
Canonical SMILES:
O=CC(C(C(C(COC1OC(CO)C(C(C1O)O)O)O)O)O)NC(=O)C
InChI:
InChI=1S/C14H25NO11/c1-5(18)15-6(2-16)9(20)10(21)7(19)4-25-14-13(24)12(23)11(22)8(3-17)26-14/h2,6-14,17,19-24H,3-4H2,1H3,(H,15,18)
InChIKey:
FGYNENQLWILFLQ-UHFFFAOYSA-N

Cite this record

CBID:134333 http://www.chembase.cn/molecule-134333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3,4,5-trihydroxy-1-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl)acetamide
IUPAC Traditional name
N-(3,4,5-trihydroxy-1-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl)acetamide
Synonyms
β-D-Gal-(1→6)-D-GlcNAc
2-Acetamido-2-deoxy-6-O-(β-D-galactopyranosyl)-D-glucopyranose
β-galactosyl-(1-6)-N-acetylglucosamine
N-Acetylallolactosamine
CAS Number
50787-10-5
MDL Number
MFCD00057922
PubChem SID
24890448
162228610
24891292
PubChem CID
1528

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1528 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.420165  H Acceptors 11 
H Donor LogD (pH = 5.5) -5.627232 
LogD (pH = 7.4) -5.6272717  Log P -5.6272316 
Molar Refractivity 80.8602 cm3 Polarizability 33.308994 Å3
Polar Surface Area 206.24 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
solid 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
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥90% expand Show data source
Empirical Formula (Hill Notation)
C14H25NO11 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A0724 external link
Biochem/physiol Actions
Starting material for carbohydrate syntheses
Application
N-Acetylallolactosamine is used to study and differentiate hemagglutination mediators such as the L10b lectin from horseshoe crab hemocytes.
Sigma Aldrich - A7916 external link
Biochem/physiol Actions
Inhibitor of lectins

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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