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Showing NP-Card for 5-aminohexane-1,2,3,4,6-pentol (NP0217024)

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Record Information
Version2.0
Created at2022-09-05 17:13:19 UTC
Updated at2022-09-05 17:13:19 UTC
NP-MRD IDNP0217024
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-aminohexane-1,2,3,4,6-pentol
Description5-Aminohexane-1,2,3,4,6-pentol 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. 5-aminohexane-1,2,3,4,6-pentol is found in Streptomyces lavendulae. 5-Aminohexane-1,2,3,4,6-pentol is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0217024 (5-aminohexane-1,2,3,4,6-pentol)


  Mrv1533004251504422D          

 12 11  0  0  0  0            999 V2000
    2.4750    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   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
    4.6184    1.8414    0.0000 C   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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0217024 (5-aminohexane-1,2,3,4,6-pentol)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -1.7723    0.0395    1.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    0.1629    0.0760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6828   -0.8099   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -0.5948   -0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -0.2063   -0.3761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0752   -1.4987    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172    0.8232    0.1503 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1682    2.0639   -0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.6815   -0.2797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7374    1.7768    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -0.5580    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -0.6175   -0.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    0.0239    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -0.8687    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    1.2053   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169   -1.8394   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465   -0.7688   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668    0.3509   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -0.1203   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -2.1159   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873    0.9275    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    1.9685   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937    0.7848   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    2.5728   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -1.4386   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -0.6886    1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -1.2561    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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 13  1  0
  1 14  1  0
  2 15  1  1
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  6
  6 20  1  0
  7 21  1  1
  8 22  1  0
  9 23  1  6
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
M  END
Download

3D SDF for NP0217024 (5-aminohexane-1,2,3,4,6-pentol)


  Mrv1533004251504422D          

 12 11  0  0  0  0            999 V2000
    2.4750    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   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
    4.6184    1.8414    0.0000 C   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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217024

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CO)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2

> <INCHI_KEY>
FQORWEQXRQVPBZ-UHFFFAOYSA-N

> <FORMULA>
C6H15NO5

> <MOLECULAR_WEIGHT>
181.188

> <EXACT_MASS>
181.095022587

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.364778344293033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-aminohexane-1,2,3,4,6-pentol

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-3.836900645333333

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.8085869588906

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.800282156803743

> <JCHEM_PKA_STRONGEST_BASIC>
8.605164548533995

> <JCHEM_POLAR_SURFACE_AREA>
127.17000000000002

> <JCHEM_REFRACTIVITY>
40.061099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-aminohexane-1,2,3,4,6-pentol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0217024 (5-aminohexane-1,2,3,4,6-pentol)

Download
PDB for NP0217024 (5-aminohexane-1,2,3,4,6-pentol)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  N   UNK     0       4.620   1.127   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0217024 (5-aminohexane-1,2,3,4,6-pentol)
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SMILES for NP0217024 (5-aminohexane-1,2,3,4,6-pentol)
NC(CO)C(O)C(O)C(O)CO
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INCHI for NP0217024 (5-aminohexane-1,2,3,4,6-pentol)
InChI=1S/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H15NO5
Average Mass181.1880 Da
Monoisotopic Mass181.09502 Da
IUPAC Name5-aminohexane-1,2,3,4,6-pentol
Traditional Name5-aminohexane-1,2,3,4,6-pentol
CAS Registry NumberNot Available
SMILES
NC(CO)C(O)C(O)C(O)CO
InChI Identifier
InChI=1S/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2
InChI KeyFQORWEQXRQVPBZ-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 Origin
Species NameSourceReference
Streptomyces lavendulaeLOTUS Database
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
    • 

  • Secondary alcohol
    • 

  • 1,2-aminoalcohol
    • 

  • Polyol
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Primary alcohol
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Amine
    • 

  • 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
logP-2.6ALOGPS
logP-3.8ChemAxon
logS0.23ALOGPS
pKa (Strongest Acidic)12.8ChemAxon
pKa (Strongest Basic)8.61ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area127.17 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.06 m³·mol⁻¹ChemAxon
Polarizability17.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound320736  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]