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Showing NP-Card for 3,4,5,6,7-pentahydroxyheptan-2-one (NP0205987)

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Record Information
Version2.0
Created at2022-09-05 02:03:43 UTC
Updated at2022-09-05 02:03:43 UTC
NP-MRD IDNP0205987
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4,5,6,7-pentahydroxyheptan-2-one
DescriptionSCHEMBL9961490 belongs to the class of organic compounds known as heptoses. These are monosaccharides in which the sugar unit is a seven-carbon containing moeity. SCHEMBL9961490 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0205987 (3,4,5,6,7-pentahydroxyheptan-2-one)


  Mrv1533004161519182D          

 13 12  0  0  0  0            999 V2000
    1.0461    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
    1.7605    2.6664    0.0000 O   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
    2.4750    0.6039    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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for NP0205987 (3,4,5,6,7-pentahydroxyheptan-2-one)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -2.9792    1.4754    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020    0.2362    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    0.1285    1.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -0.7692   -0.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1517   -0.3874   -1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   -1.1740   -0.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1947   -2.2551   -0.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -0.1009   -0.3713 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4131    0.3280   -1.6842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -0.6711   -0.1297 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0402   -1.0833    1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    0.3818   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    1.4939    0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    2.2288    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    1.3139   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601    1.8640    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -1.6906    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    0.5354   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -1.5063    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -2.0941   -1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    0.7955    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078   -0.0220   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -1.5252   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   -0.3507    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -0.0934   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    0.6273   -1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    2.3147   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  1
  5 18  1  0
  6 19  1  1
  7 20  1  0
  8 21  1  1
  9 22  1  0
 10 23  1  6
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

3D SDF for NP0205987 (3,4,5,6,7-pentahydroxyheptan-2-one)


  Mrv1533004161519182D          

 13 12  0  0  0  0            999 V2000
    1.0461    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
    1.7605    2.6664    0.0000 O   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
    2.4750    0.6039    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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C(O)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h4-8,10-13H,2H2,1H3

> <INCHI_KEY>
OUSKVHOYPHDTIA-UHFFFAOYSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.183

> <EXACT_MASS>
194.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.028877227241082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,6,7-pentahydroxyheptan-2-one

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-3.080118788

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.249508159593045

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.323772453340728

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974219985303665

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
41.8221

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,6,7-pentahydroxyheptan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0205987 (3,4,5,6,7-pentahydroxyheptan-2-one)

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PDB for NP0205987 (3,4,5,6,7-pentahydroxyheptan-2-one)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0205987 (3,4,5,6,7-pentahydroxyheptan-2-one)
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SMILES for NP0205987 (3,4,5,6,7-pentahydroxyheptan-2-one)
CC(=O)C(O)C(O)C(O)C(O)CO
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INCHI for NP0205987 (3,4,5,6,7-pentahydroxyheptan-2-one)
InChI=1S/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h4-8,10-13H,2H2,1H3
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Synonyms
ValueSource
1-Deoxy-D-manno-heptuloseMeSH
Chemical FormulaC7H14O6
Average Mass194.1830 Da
Monoisotopic Mass194.07904 Da
IUPAC Name3,4,5,6,7-pentahydroxyheptan-2-one
Traditional Name3,4,5,6,7-pentahydroxyheptan-2-one
CAS Registry NumberNot Available
SMILES
CC(=O)C(O)C(O)C(O)C(O)CO
InChI Identifier
InChI=1S/C7H14O6/c1-3(9)5(11)7(13)6(12)4(10)2-8/h4-8,10-13H,2H2,1H3
InChI KeyOUSKVHOYPHDTIA-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 heptoses. These are monosaccharides in which the sugar unit is a seven-carbon containing moeity.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentHeptoses  
Alternative Parents
Substituents
  • Heptose monosaccharide
    • 

  • Fatty alcohol
    • 

  • Fatty acyl
    • 

  • Beta-hydroxy ketone
    • 

  • Acyloin
    • 

  • Alpha-hydroxy ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Polyol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • 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-2.3ALOGPS
logP-3.1ChemAxon
logS0.04ALOGPS
pKa (Strongest Acidic)11.32ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.82 m³·mol⁻¹ChemAxon
Polarizability18.03 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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13632470  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]