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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
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ChemBase ID:
134333
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Molecular Formular:
C14H25NO11
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Molecular Mass:
383.3484
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Monoisotopic Mass:
383.14276063
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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
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Cite this record
CBID:134333 http://www.chembase.cn/molecule-134333.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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β-D-Gal-(1→6)-D-GlcNAc
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2-Acetamido-2-deoxy-6-O-(β-D-galactopyranosyl)-D-glucopyranose
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β-galactosyl-(1-6)-N-acetylglucosamine
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N-Acetylallolactosamine
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.420165
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H Acceptors
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11
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H Donor
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8
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LogD (pH = 5.5)
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-5.627232
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LogD (pH = 7.4)
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-5.6272717
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Log P
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-5.6272316
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Molar Refractivity
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80.8602 cm3
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Polarizability
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33.308994 Å3
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Polar Surface Area
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206.24 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
A0724
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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
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Biochem/physiol Actions Inhibitor of lectins |
PATENTS
PATENTS
PubChem Patent
Google Patent