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Showing NP-Card for 2,3-dioxo-L-gulonate (NP0339679)

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Record Information
Version2.0
Created at2024-09-11 23:01:11 UTC
Updated at2024-09-11 23:01:11 UTC
NP-MRD IDNP0339679
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3-dioxo-L-gulonate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339679 (2,3-dioxo-L-gulonate)


  Mrv2104 05272301332D          

 13 12  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   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
    3.1895    1.8414    0.0000 C   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
    4.6184    1.8414    0.0000 C   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  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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 O   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
    1.0461    1.4289    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  2  0  0  0  0
  4 10  2  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  CHG  1   7  -1
M  END
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3D MOL for NP0339679 (2,3-dioxo-L-gulonate)

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3D SDF for NP0339679 (2,3-dioxo-L-gulonate)

  Mrv2104 05272301332D          

 13 12  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   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
    3.1895    1.8414    0.0000 C   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
    4.6184    1.8414    0.0000 C   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  5  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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 O   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
    1.0461    1.4289    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  5  9  2  0  0  0  0
  4 10  2  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
NP0339679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)C(O)C(=O)C(=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1

> <INCHI_KEY>
GJQWCDSAOUMKSE-UHFFFAOYNA-M

> <FORMULA>
C6H7O7

> <MOLECULAR_WEIGHT>
191.116

> <EXACT_MASS>
191.019726145

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.150539287497795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6-trihydroxy-2,3-dioxohexanoate

> <JCHEM_LOGP>
-1.5706350913333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.1771718086098

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3785646401482454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9800693774085065

> <JCHEM_POLAR_SURFACE_AREA>
134.96

> <JCHEM_REFRACTIVITY>
47.8751

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6-trihydroxy-2,3-dioxohexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339679 (2,3-dioxo-L-gulonate)
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PDB for NP0339679 (2,3-dioxo-L-gulonate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       9.955   1.127   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  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    2                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0339679 (2,3-dioxo-L-gulonate)
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SMILES for NP0339679 (2,3-dioxo-L-gulonate)
OCC(O)C(O)C(=O)C(=O)C([O-])=O
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INCHI for NP0339679 (2,3-dioxo-L-gulonate)
InChI=1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1
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SynonymsNot Available
Chemical FormulaC6H7O7
Average Mass191.1160 Da
Monoisotopic Mass191.01973 Da
IUPAC Name4,5,6-trihydroxy-2,3-dioxohexanoate
Traditional Name4,5,6-trihydroxy-2,3-dioxohexanoate
CAS Registry NumberNot Available
SMILES
OCC(O)C(O)C(=O)C(=O)C([O-])=O
InChI Identifier
InChI=1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1
InChI KeyGJQWCDSAOUMKSE-UHFFFAOYNA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-1.6ChemAxon
pKa (Strongest Acidic)2.38ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area134.96 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.88 m³·mol⁻¹ChemAxon
Polarizability15.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available