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80264-88-6 molecular structure
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N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-3-yl]acetamide

ChemBase ID: 131794
Molecular Formular: C15H27NO11
Molecular Mass: 397.37498
Monoisotopic Mass: 397.15841069
SMILES and InChIs

SMILES:
CC(=O)NC1C(C(C(OC1OCC1C(C(C(C(O1)OC)O)O)O)CO)O)O
Canonical SMILES:
COC1OC(COC2OC(CO)C(C(C2NC(=O)C)O)O)C(C(C1O)O)O
InChI:
InChI=1S/C15H27NO11/c1-5(18)16-8-11(21)9(19)6(3-17)26-14(8)25-4-7-10(20)12(22)13(23)15(24-2)27-7/h6-15,17,19-23H,3-4H2,1-2H3,(H,16,18)
InChIKey:
UXYSKKBVNODRDW-UHFFFAOYSA-N

Cite this record

CBID:131794 http://www.chembase.cn/molecule-131794.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-3-yl]acetamide
IUPAC Traditional name
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-3-yl]acetamide
Synonyms
β-D-GlcNAc-(1→6)-α-D-Man-1→OMe
Methyl 6-O-(N-acetyl-β-D-glucosaminyl)-α-D-mannopyranoside
CAS Number
80264-88-6
MDL Number
MFCD00057915
PubChem SID
24896568
162226071
PubChem CID
4183957

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M0774 external link Add to cart Please log in.
Data Source Data ID
PubChem 4183957 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.885333  H Acceptors 11 
H Donor LogD (pH = 5.5) -4.348284 
LogD (pH = 7.4) -4.348297  Log P -4.348284 
Molar Refractivity 84.1892 cm3 Polarizability 35.078526 Å3
Polar Surface Area 187.4 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M0774 external link
Application
A model compound for the study of proteoglycans by NMR.1,2
Biochem/physiol Actions
Mitochondrial ATP-dependent protease substrate

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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