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Showing NP-Card for D-Glucosamine hydrochloride (NP0141256)

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Record Information
Version2.0
Created at2022-06-29 22:20:03 UTC
Updated at2022-06-29 22:20:03 UTC
NP-MRD IDNP0141256
Secondary Accession NumbersNone
Natural Product Identification
Common NameD-Glucosamine hydrochloride
DescriptionD-(+)-GALACTOSAMINE 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. Based on a literature review very few articles have been published on D-(+)-GALACTOSAMINE.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0141256 (D-Glucosamine hydrochloride)


  Mrv1652306302200202D          

 14 11  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    3.0127    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5850   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  CHG  2   1   1  14  -1
M  END
Download

3D MOL for NP0141256 (D-Glucosamine hydrochloride)

     RDKit          3D

 27 24  0  0  0  0  0  0  0  0999 V2000
    2.7012    1.5409   -0.3117 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3869   -0.7030 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6626   -0.8630   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -0.7734    0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    0.4480    0.0289 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8750    0.4421    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -0.7600   -0.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5638   -0.8508   -1.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -0.7559    0.6161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1282   -1.9536    0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379    0.4425    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386    0.4044    1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0 15  0  0  0  0  0  0
    2.5217    2.3861   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    1.7314    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    0.3998   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -1.8578   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769    1.3864   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.5145    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176   -1.7108   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -0.0339   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -0.6819    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -1.7560    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    1.3625    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094    0.4034   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126    1.1771    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  6
  3 18  1  0
  5 19  1  6
  6 20  1  0
  7 21  1  1
  8 22  1  0
  9 23  1  1
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
M  CHG  2  13  -1  14   1
M  END
Download

3D SDF for NP0141256 (D-Glucosamine hydrochloride)


  Mrv1652306302200202D          

 14 11  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    3.0127    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5850   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  CHG  2   1   1  14  -1
M  END
> <DATABASE_ID>
NP0141256

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H+].[Cl-].NC(C=O)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5.ClH/c7-3(1-8)5(11)6(12)4(10)2-9;/h1,3-6,9-12H,2,7H2;1H

> <INCHI_KEY>
CBOJBBMQJBVCMW-UHFFFAOYSA-N

> <FORMULA>
C6H14ClNO5

> <MOLECULAR_WEIGHT>
215.63

> <EXACT_MASS>
215.0560503

$$$$
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3D-SDF for NP0141256 (D-Glucosamine hydrochloride)

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PDB for NP0141256 (D-Glucosamine hydrochloride)
HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  H   UNK     0       0.770   0.000   0.000  0.00  0.00           H+1
HETATM    2  C   UNK     0       5.624   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.957  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.291   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.625  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.958   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.292  -0.385   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.626   0.385   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      10.958   1.925   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       9.625  -1.925   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.291   1.925   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.957  -1.925   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.290  -0.385   0.000  0.00  0.00           O+0
HETATM   14 Cl   UNK     0      -0.770   0.000   0.000  0.00  0.00          Cl-1
CONECT    2    3   13                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    4                                                            
CONECT   12    3                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   22    0
END

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3D PDB for NP0141256 (D-Glucosamine hydrochloride)
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SMILES for NP0141256 (D-Glucosamine hydrochloride)
[H+].[Cl-].NC(C=O)C(O)C(O)C(O)CO
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INCHI for NP0141256 (D-Glucosamine hydrochloride)
InChI=1S/C6H13NO5.ClH/c7-3(1-8)5(11)6(12)4(10)2-9;/h1,3-6,9-12H,2,7H2;1H
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H14ClNO5
Average Mass215.6300 Da
Monoisotopic Mass215.05605 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H+].[Cl-].NC(C=O)C(O)C(O)C(O)CO
InChI Identifier
InChI=1S/C6H13NO5.ClH/c7-3(1-8)5(11)6(12)4(10)2-9;/h1,3-6,9-12H,2,7H2;1H
InChI KeyCBOJBBMQJBVCMW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentHexoses  
Alternative Parents
Substituents
  • Hexose monosaccharide
    • 

  • Amino saccharide
    • 

  • Beta-hydroxy aldehyde
    • 

  • 1,3-aminoalcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Hydrochloride
    • 

  • Primary amine
    • 

  • Primary alcohol
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Aldehyde
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4508466  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5351447  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References