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Showing NP-Card for 3-Amino-3-deoxy-D-glucose (NP0062276)

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Record Information
Version2.0
Created at2022-04-28 06:57:32 UTC
Updated at2022-04-28 06:57:32 UTC
NP-MRD IDNP0062276
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Amino-3-deoxy-D-glucose
DescriptionAldehydo-D-kanosamine, also known as kanosamine or 3-amino-3-deoxyglucose, 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 aldehydo-D-kanosamine.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0062276 (3-Amino-3-deoxy-D-glucose)


  Mrv1652304282208572D          

 12 11  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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  1  0  0  0  0
  6  9  1  6  0  0  0
  5 10  1  1  0  0  0
  4 11  1  1  0  0  0
  3 12  1  1  0  0  0
M  END
Download

3D MOL for NP0062276 (3-Amino-3-deoxy-D-glucose)

     RDKit          3D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -1.2176   -1.5885    0.9281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240   -0.2589    0.5098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2967    0.0171   -0.1552 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4116   -0.7711   -1.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -0.2607    0.7637 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    0.5139    1.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -0.0307    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    1.2696   -0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    0.1442   -0.4017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3804    0.0468    0.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    1.5134   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176    2.3633   -0.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -1.7806    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -2.2016    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    0.4119    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    1.0894   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -0.2131   -2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.3109    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    0.1095    2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -0.3775    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -0.7256   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    1.5696   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -0.5425   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -0.8608    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    1.8739   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  1
  9 23  1  6
 10 24  1  0
 11 25  1  0
  3 16  1  6
  4 17  1  0
  5 18  1  1
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
M  END
Download

3D SDF for NP0062276 (3-Amino-3-deoxy-D-glucose)


  Mrv1652304282208572D          

 12 11  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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  1  0  0  0  0
  6  9  1  6  0  0  0
  5 10  1  1  0  0  0
  4 11  1  1  0  0  0
  3 12  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0062276

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1

> <INCHI_KEY>
FOEXHEVNPRRHDY-SLPGGIOYSA-N

> <FORMULA>
C6H13NO5

> <MOLECULAR_WEIGHT>
179.172

> <EXACT_MASS>
179.079372523

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.612532292450382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-3-amino-2,4,5,6-tetrahydroxyhexanal

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-3.6752423596666666

> <ALOGPS_LOGS>
0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.35112232773319

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.692161107475272

> <JCHEM_PKA_STRONGEST_BASIC>
8.113632439429741

> <JCHEM_POLAR_SURFACE_AREA>
124.01000000000002

> <JCHEM_REFRACTIVITY>
39.003099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kanosamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0062276 (3-Amino-3-deoxy-D-glucose)

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PDB for NP0062276 (3-Amino-3-deoxy-D-glucose)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       5.954   4.977   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    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                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0062276 (3-Amino-3-deoxy-D-glucose)
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SMILES for NP0062276 (3-Amino-3-deoxy-D-glucose)
N[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO
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INCHI for NP0062276 (3-Amino-3-deoxy-D-glucose)
InChI=1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1
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View in JSmol
Synonyms
ValueSource
3-Amino-3-deoxyglucoseChEBI
Aldehydo-kanosamineChEBI
D-KanosamineChEBI
KanosamineChEBI
Chemical FormulaC6H13NO5
Average Mass179.1720 Da
Monoisotopic Mass179.07937 Da
IUPAC Name(2R,3S,4S,5R)-3-amino-2,4,5,6-tetrahydroxyhexanal
Traditional Namekanosamine
CAS Registry NumberNot Available
SMILES
N[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO
InChI Identifier
InChI=1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1
InChI KeyFOEXHEVNPRRHDY-SLPGGIOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, 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
    • 

  • 1,3-aminoalcohol
    • 

  • Alpha-hydroxyaldehyde
    • 

  • 1,2-aminoalcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organic nitrogen compound
    • 

  • Primary amine
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Aldehyde
    • 

  • Alcohol
    • 

  • Organopnictogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP-2.7ALOGPS
logP-3.7ChemAxon
logS0.05ALOGPS
pKa (Strongest Acidic)12.69ChemAxon
pKa (Strongest Basic)8.11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area124.01 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39 m³·mol⁻¹ChemAxon
Polarizability16.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00018737  
Chemspider ID144368  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound164683  
PDB IDNot Available
ChEBI ID31747  
Good Scents IDNot Available
References
General ReferencesNot Available