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Showing NP-Card for (-)-Homoeriodictyol, sodium salt (NP0333891)

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Record Information
Version2.0
Created at2024-09-09 21:08:44 UTC
Updated at2024-09-09 21:08:45 UTC
NP-MRD IDNP0333891
Secondary Accession NumbersNone
Natural Product Identification
Common Name(-)-Homoeriodictyol, sodium salt
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333891 ((-)-Homoeriodictyol, sodium salt)


  Mrv2104 05242323412D          

 23 24  0  0  0  0            999 V2000
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  2  0  0  0  0
 13 22  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
M  CHG  2  17  -1  23   1
M  END
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3D MOL for NP0333891 ((-)-Homoeriodictyol, sodium salt)

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3D SDF for NP0333891 ((-)-Homoeriodictyol, sodium salt)

  Mrv2104 05242323412D          

 23 24  0  0  0  0            999 V2000
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  2  0  0  0  0
 13 22  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
M  CHG  2  17  -1  23   1
M  END
> <DATABASE_ID>
NP0333891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O)C=C([O-])C=C2O1

> <INCHI_IDENTIFIER>
InChI=1/C16H14O6.Na/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13;/h2-6,13,17-19H,7H2,1H3;/q;+1/p-1

> <INCHI_KEY>
VTSVJNMTTDGHQA-UHFFFAOYNA-M

> <FORMULA>
C16H13NaO6

> <MOLECULAR_WEIGHT>
324.264

> <EXACT_MASS>
324.06098242

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.757193739110082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate

> <JCHEM_LOGP>
2.6774367846666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.367150571231694

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.862897885955693

> <JCHEM_PKA_STRONGEST_BASIC>
-4.620038760270414

> <JCHEM_POLAR_SURFACE_AREA>
99.05000000000001

> <JCHEM_REFRACTIVITY>
88.30330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-olate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333891 ((-)-Homoeriodictyol, sodium salt)
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PDB for NP0333891 ((-)-Homoeriodictyol, sodium salt)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   23 Na   UNK     0      -4.001   5.390   0.000  0.00  0.00          Na+1
CONECT    1   21                                                            
CONECT    2    3    8                                                       
CONECT    3    2   10                                                       
CONECT    4    8   14                                                       
CONECT    5    9   11                                                       
CONECT    6    9   15                                                       
CONECT    7   12   13                                                       
CONECT    8    2    4   13                                                  
CONECT    9    5    6   17                                                  
CONECT   10    3   14   18                                                  
CONECT   11    5   16   19                                                  
CONECT   12    7   16   20                                                  
CONECT   13    7    8   22                                                  
CONECT   14    4   10   21                                                  
CONECT   15    6   16   22                                                  
CONECT   16   11   12   15                                                  
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21    1   14                                                       
CONECT   22   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

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3D PDB for NP0333891 ((-)-Homoeriodictyol, sodium salt)
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SMILES for NP0333891 ((-)-Homoeriodictyol, sodium salt)
[Na+].COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O)C=C([O-])C=C2O1
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INCHI for NP0333891 ((-)-Homoeriodictyol, sodium salt)
InChI=1/C16H14O6.Na/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13;/h2-6,13,17-19H,7H2,1H3;/q;+1/p-1
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View in JSmol
SynonymsNot Available
Chemical FormulaC16H13NaO6
Average Mass324.2640 Da
Monoisotopic Mass324.06098 Da
IUPAC Namesodium 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-olate
Traditional Namesodium 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-olate
CAS Registry NumberNot Available
SMILES
[Na+].COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O)C=C([O-])C=C2O1
InChI Identifier
InChI=1/C16H14O6.Na/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13;/h2-6,13,17-19H,7H2,1H3;/q;+1/p-1
InChI KeyVTSVJNMTTDGHQA-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
logP2.68ChemAxon
pKa (Strongest Acidic)7.86ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area99.05 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity88.3 m³·mol⁻¹ChemAxon
Polarizability29.76 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available