NP-MRD: Showing NP-Card for N-Acetyl-D-galactosamine (NP0084237)

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Record Information

Version

2.0

Created at

2022-04-29 05:02:07 UTC

Updated at

2022-04-29 05:02:07 UTC

NP-MRD ID

NP0084237

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Acetyl-D-galactosamine

Description

1811-31-0 Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. N-Acetyl-D-galactosamine is found in Triticum aestivum . 1811-31-0 Is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
    3.5681    0.4496    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -0.9076    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -1.9626    0.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -1.1778   -0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -0.0447   -0.1971 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4584    0.6771   -1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    0.1279   -2.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -0.5690   -0.1820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5663   -1.1906    1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    0.5155   -0.5156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9041    0.9857   -1.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    0.1505   -0.6098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3432    1.3964   -1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   -0.1961    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -1.3817    1.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    1.1327    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    0.4857    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    0.8440    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -1.8396    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    0.6195    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441    1.6521   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -1.3511   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.0547    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    1.3645    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    1.5691   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -0.5729   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    1.9841   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -0.2434    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.6637    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427   -2.1266    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 12 10  1  0
 10 11  1  0
 10  8  1  0
  8  9  1  0
  8  5  1  0
  5  6  1  0
  6  7  2  0
  5  4  1  0
  4  2  2  0
  2  1  1  0
  2  3  1  0
 12 26  1  6
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 10 24  1  1
 11 25  1  0
  8 22  1  6
  9 23  1  0
  5 20  1  1
  6 21  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
M  END


  Mrv0541 09041212582D          

 19 18  0  0  0  0            999 V2000
   -0.1914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    0.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    0.3517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  4  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  5  9  1  1  0  0  0
 10  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
  6 13  1  1  0  0  0
  7 14  1  6  0  0  0
  8 15  1  1  0  0  0
  5 16  1  1  0  0  0
  6 17  1  1  0  0  0
  7 18  1  6  0  0  0
  8 19  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0084237

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@]([H])(C=O)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1

> <INCHI_KEY>
MBLBDJOUHNCFQT-OSMVPFSASA-N

> <FORMULA>
C8H15NO6

> <MOLECULAR_WEIGHT>
221.2078

> <EXACT_MASS>
221.089937217

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
20.771016945654942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]ethanimidic acid

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-3.0367916296666664

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.628437704802632

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.39046555325771

> <JCHEM_PKA_STRONGEST_BASIC>
1.2653294676048863

> <JCHEM_POLAR_SURFACE_AREA>
130.58

> <JCHEM_REFRACTIVITY>
48.9686

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5   10                                                       
CONECT    3    6   11                                                       
CONECT    4    1    9   12                                                  
CONECT    5    2    7    9   16                                             
CONECT    6    3    8   13   17                                             
CONECT    7    5    8   14   18                                             
CONECT    8    6    7   15   19                                             
CONECT    9    4    5                                                       
CONECT   10    2                                                            
CONECT   11    3                                                            
CONECT   12    4                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    5                                                            
CONECT   17    6                                                            
CONECT   18    7                                                            
CONECT   19    8                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

View in JSmol

Synonyms

Value	Source
Poly-N-acetylgalactosamine	MeSH
N-[(2R,3R,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl]ethanimidate	Generator

Chemical Formula

C₈H₁₅NO₆

Average Mass

221.2078 Da

Monoisotopic Mass

221.08994 Da

IUPAC Name

N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]ethanimidic acid

Traditional Name

N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@]([H])(C=O)N=C(C)O

InChI Identifier

InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1

InChI Key

MBLBDJOUHNCFQT-OSMVPFSASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Triticum aestivum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Amino saccharide
Beta-hydroxy aldehyde
Acetamide
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Polyol
Aldehyde
Organonitrogen compound
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Primary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-3	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	7.39	ChemAxon
pKa (Strongest Basic)	1.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	130.58 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	48.97 m³·mol⁻¹	ChemAxon
Polarizability	20.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N-Acetyl-D-galactosamine (NP0084237)

MOL for NP0084237 (N-Acetyl-D-galactosamine)

3D MOL for NP0084237 (N-Acetyl-D-galactosamine)

3D SDF for NP0084237 (N-Acetyl-D-galactosamine)

3D-SDF for NP0084237 (N-Acetyl-D-galactosamine)

PDB for NP0084237 (N-Acetyl-D-galactosamine)

3D PDB for NP0084237 (N-Acetyl-D-galactosamine)

SMILES for NP0084237 (N-Acetyl-D-galactosamine)

INCHI for NP0084237 (N-Acetyl-D-galactosamine)

Structure for NP0084237 (N-Acetyl-D-galactosamine)

3D Structure for NP0084237 (N-Acetyl-D-galactosamine)