Np mrd loader

Showing NP-Card for Sodium iron versenate (NP0337987)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 13:20:32 UTC
Updated at2024-09-11 13:20:32 UTC
NP-MRD IDNP0337987
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium iron versenate
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337987 (Sodium iron versenate)


  Mrv0541 02241219192D          

 23 25  0  0  0  0            999 V2000
   -0.2750    1.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -0.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -0.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138   -1.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194    0.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    0.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    2.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.0305    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -1.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -2.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    0.4736    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9557   -0.6722    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 15  1  0  0  0  0
  4 20  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  CHG  2  22   1  23   1
M  END
Download

3D MOL for NP0337987 (Sodium iron versenate)

Download
3D SDF for NP0337987 (Sodium iron versenate)

  Mrv0541 02241219192D          

 23 25  0  0  0  0            999 V2000
   -0.2750    1.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -0.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194   -0.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138   -1.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194    0.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    0.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    2.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.0305    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -1.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -2.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    0.4736    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9557   -0.6722    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 15  1  0  0  0  0
  4 20  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  CHG  2  22   1  23   1
M  END
> <DATABASE_ID>
NP0337987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[Na+].O=C1C[N]23CC[N]45CC(=O)O[Fe]24(O1)(OC(=O)C3)OC(=O)C5

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O8.Fe.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+4;2*+1/p-4

> <INCHI_KEY>
ZWZGBBKIHBYPLH-UHFFFAOYSA-J

> <FORMULA>
C10H12FeN2Na2O8

> <MOLECULAR_WEIGHT>
390.035

> <EXACT_MASS>
389.973846853

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.29668808212123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
105.19999999999999

> <JCHEM_REFRACTIVITY>
59.83920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337987 (Sodium iron versenate)
Download
PDB for NP0337987 (Sodium iron versenate)
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  O   UNK     0      -0.513   2.168   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      -1.996  -0.913   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0       0.970  -0.913   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.399  -2.168   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.970   0.799   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -1.996   0.799   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.651   0.357   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.651  -0.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.996   2.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.084   3.308   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.084   5.020   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.198   1.198   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.342   1.198   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.084   2.396   0.000  0.00  0.00           O+0
HETATM   15 Fe   UNK     0      -0.513  -0.057   0.000  0.00  0.00          Fe+0
HETATM   16  C   UNK     0      -1.198  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.342  -1.654   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.004  -3.231   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.996  -2.624   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.084  -3.308   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.084  -5.020   0.000  0.00  0.00           O+0
HETATM   22 Na   UNK     0       3.565   0.884   0.000  0.00  0.00          Na+1
HETATM   23 Na   UNK     0       3.651  -1.255   0.000  0.00  0.00          Na+1
CONECT    1   10   15                                                       
CONECT    2    8   16   19   15                                             
CONECT    3   17   15                                                       
CONECT    4   20   15                                                       
CONECT    5   13   15                                                       
CONECT    6    7    9   12   15                                             
CONECT    7    6    8                                                       
CONECT    8    2    7                                                       
CONECT    9    6   10                                                       
CONECT   10    1    9   11                                                  
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13    5   12   14                                                  
CONECT   14   13                                                            
CONECT   15    1    2    3    4                                             
CONECT   15    5    6                                   
CONECT   16    2   17                                                       
CONECT   17    3   16   18                                                  
CONECT   18   17                                                            
CONECT   19    2   20                                                       
CONECT   20    4   19   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

Download
3D PDB for NP0337987 (Sodium iron versenate)
Download
SMILES for NP0337987 (Sodium iron versenate)
[Na+].[Na+].O=C1C[N]23CC[N]45CC(=O)O[Fe]24(O1)(OC(=O)C3)OC(=O)C5
Download
INCHI for NP0337987 (Sodium iron versenate)
InChI=1S/C10H16N2O8.Fe.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+4;2*+1/p-4
Download
View in JSmol
Synonyms
ValueSource
Sodium iron versenic acidGenerator
Chemical FormulaC10H12FeN2Na2O8
Average Mass390.0350 Da
Monoisotopic Mass389.97385 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].O=C1C[N]23CC[N]45CC(=O)O[Fe]24(O1)(OC(=O)C3)OC(=O)C5
InChI Identifier
InChI=1S/C10H16N2O8.Fe.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;+4;2*+1/p-4
InChI KeyZWZGBBKIHBYPLH-UHFFFAOYSA-J
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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassTetracarboxylic acids and derivatives  
Direct ParentTetracarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • Carboxylic acid salt
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic alkali metal salt
    • 

  • Organic metal salt
    • 

  • Organic transition metal salt
    • 

  • Organoheterocyclic compound
    • 

  • Metalloheterocycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic cation
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area105.2 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity59.84 m³·mol⁻¹ChemAxon
Polarizability26.3 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010665  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available