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Showing NP-Card for Sodium glucoheptonate (NP0338451)

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Record Information
Version2.0
Created at2024-09-11 15:32:30 UTC
Updated at2024-09-11 15:32:30 UTC
NP-MRD IDNP0338451
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium glucoheptonate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338451 (Sodium glucoheptonate)


  Mrv0541 02241221022D          

 16 14  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.1925    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2648    1.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.1925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9793   -1.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6938    1.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.1925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4083   -1.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for NP0338451 (Sodium glucoheptonate)

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3D SDF for NP0338451 (Sodium glucoheptonate)

  Mrv0541 02241221022D          

 16 14  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.1925    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2648    1.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.1925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9793   -1.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6938    1.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.1925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4083   -1.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.1925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
NP0338451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6?;/m1./s1

> <INCHI_KEY>
FMYOMWCQJXWGEN-BMZZJELJSA-M

> <FORMULA>
C7H13NaO8

> <MOLECULAR_WEIGHT>
248.1631

> <EXACT_MASS>
248.050812067

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
19.292135016622357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

> <ALOGPS_LOGP>
-2.19

> <JCHEM_LOGP>
-4.040079252666667

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.467210588266337

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.384685145485425

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742118640167448

> <JCHEM_POLAR_SURFACE_AREA>
161.51

> <JCHEM_REFRACTIVITY>
55.0706

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2xi)-D-gluco-heptonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338451 (Sodium glucoheptonate)
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PDB for NP0338451 (Sodium glucoheptonate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       3.960  -0.359   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       5.294   0.411   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.294   1.951   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.627  -0.359   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.627  -1.899   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.961   0.411   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.961   1.951   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.295  -0.359   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.295  -1.899   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.628   0.411   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.628   1.951   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.962  -0.359   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.962  -1.899   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.296   0.411   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.629  -0.359   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   28    0
END

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3D PDB for NP0338451 (Sodium glucoheptonate)
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SMILES for NP0338451 (Sodium glucoheptonate)
[Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O
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INCHI for NP0338451 (Sodium glucoheptonate)
InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6?;/m1./s1
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Synonyms
ValueSource
Sodium glucoheptonic acidGenerator
Chemical FormulaC7H13NaO8
Average Mass248.1631 Da
Monoisotopic Mass248.05081 Da
IUPAC Namesodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
Traditional Namesodium (2xi)-D-gluco-heptonate
CAS Registry NumberNot Available
SMILES
[Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O
InChI Identifier
InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6?;/m1./s1
InChI KeyFMYOMWCQJXWGEN-BMZZJELJSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentSugar acids and derivatives  
Alternative Parents
Substituents
  • Heptose monosaccharide
    • 

  • Medium-chain hydroxy acid
    • 

  • Medium-chain fatty acid
    • 

  • Sugar acid
    • 

  • Hydroxy fatty acid
    • 

  • Beta-hydroxy acid
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Monosaccharide
    • 

  • Hydroxy acid
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid salt
    • 

  • Organic alkali metal salt
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic sodium salt
    • 

  • Organic salt
    • 

  • Organic zwitterion
    • 

  • 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-2.2ALOGPS
logP-4ChemAxon
logS0.07ALOGPS
pKa (Strongest Acidic)3.38ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area161.51 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity55.07 m³·mol⁻¹ChemAxon
Polarizability19.29 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 IDFDB010269  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61887  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available