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1113-83-3 molecular structure
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(2S,4S,5R,6R)-2,4-dihydroxy-5-(2-hydroxyacetamido)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

ChemBase ID: 169693
Molecular Formular: C11H19NO10
Molecular Mass: 325.26926
Monoisotopic Mass: 325.10089581
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H](C[C@@](O1)(O)C(=O)O)O)NC(=O)CO)C([C@@H](CO)O)O
Canonical SMILES:
OCC(=O)N[C@@H]1[C@H](O)C[C@@](O[C@H]1C([C@@H](CO)O)O)(O)C(=O)O
InChI:
InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8?,9+,11-/m0/s1
InChIKey:
FDJKUWYYUZCUJX-GETJOPHTSA-N

Cite this record

CBID:169693 http://www.chembase.cn/molecule-169693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S,5R,6R)-2,4-dihydroxy-5-(2-hydroxyacetamido)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
IUPAC Traditional name
(2S,4S,5R,6R)-2,4-dihydroxy-5-(2-hydroxyacetamido)-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Synonyms
N-(2-Hydroxyacetyl)neuraminic Acid
3,5-Dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-D-galacto-2-nonulosonic Acid
Glycolylneuraminic Acid
N-Glycolyl Neuraminic Acid
CAS Number
1113-83-3
PubChem SID
162263825
PubChem CID
71317108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC G650000 external link Add to cart
PubChem 71317108 external link
Data Source Data ID Price
TRC
G650000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71317108 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9169607  H Acceptors 10 
H Donor LogD (pH = 5.5) -6.918813 
LogD (pH = 7.4) -7.864933  Log P -4.3811855 
Molar Refractivity 65.4836 cm3 Polarizability 26.97869 Å3
Polar Surface Area 197.01 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
188-190°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - G650000 external link
Regulation of N-glycolylneuraminic acid biosynthesis in rat and mouse liver.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Malykh, Y., et al.: Biochimie, 83, 623 (2001)
  • • Angata, T., et al.: Chem. Rev., 102, 439 (2001)
  • • Soh, N., et al.: Anal. Sci., 18, 1159 (2001)
  • • Taylor, P., et al.: Clin. Biochem., 38, 328 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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