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Showing NP-Card for Iron naphthenate (NP0338576)

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Record Information
Version2.0
Created at2024-09-11 16:09:17 UTC
Updated at2024-09-11 16:09:17 UTC
NP-MRD IDNP0338576
Secondary Accession NumbersNone
Natural Product Identification
Common NameIron naphthenate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338576 (Iron naphthenate)


  Mrv0541 02241221372D          

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    2.1214    0.1904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -5.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5938   -4.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -3.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -2.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -2.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -4.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -4.3471    0.0000 C   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  3   1   2   2  -1  15  -1
M  END
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3D MOL for NP0338576 (Iron naphthenate)

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3D SDF for NP0338576 (Iron naphthenate)

  Mrv0541 02241221372D          

 27 28  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    2.1214    0.1904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -5.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5938   -4.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3083   -3.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793   -3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -2.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -2.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -4.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -4.3471    0.0000 C   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  3   1   2   2  -1  15  -1
M  END
> <DATABASE_ID>
NP0338576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Fe++].[O-]C(=O)C1=CC=C2C=CC=CC2=C1.[O-]C(=O)C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C11H8O2.Fe/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2

> <INCHI_KEY>
PBDSMEGLJGEMDK-UHFFFAOYSA-L

> <FORMULA>
C22H14FeO4

> <MOLECULAR_WEIGHT>
398.189

> <EXACT_MASS>
398.024151069

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.36900061353337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
λ²-iron(2+) ion bis(naphthalene-2-carboxylate)

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
2.620305480666667

> <ALOGPS_LOGS>
-6.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9893572086945723

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
60.601500000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ²-iron(2+) ion bis(2-naphthoate)

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338576 (Iron naphthenate)
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PDB for NP0338576 (Iron naphthenate)
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 Fe   UNK     0       0.000   0.000   0.000  0.00  0.00          Fe+2
HETATM    2  O   UNK     0       3.960   0.355   0.000  0.00  0.00           O-1
HETATM    3  C   UNK     0       5.294   1.125   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.294   2.665   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.627   0.355   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.961   1.125   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.295   0.355   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.628   1.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.962   0.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.962  -1.185   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.628  -1.955   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.295  -1.185   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.961  -1.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.627  -1.185   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.975  -9.655   0.000  0.00  0.00           O-1
HETATM   16  C   UNK     0      -2.975  -8.115   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.309  -7.345   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.641  -7.345   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.641  -5.805   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.308  -5.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.026  -5.805   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.360  -5.035   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.693  -5.805   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.693  -7.345   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.360  -8.115   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.026  -7.345   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.308  -8.115   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    5                                                       
CONECT   15   16                                                            
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

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3D PDB for NP0338576 (Iron naphthenate)
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SMILES for NP0338576 (Iron naphthenate)
[Fe++].[O-]C(=O)C1=CC=C2C=CC=CC2=C1.[O-]C(=O)C1=CC=C2C=CC=CC2=C1
Download
INCHI for NP0338576 (Iron naphthenate)
InChI=1S/2C11H8O2.Fe/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2
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Synonyms
ValueSource
Iron naphthenic acidGenerator
Chemical FormulaC22H14FeO4
Average Mass398.1890 Da
Monoisotopic Mass398.02415 Da
IUPAC Nameλ²-iron(2+) ion bis(naphthalene-2-carboxylate)
Traditional Nameλ²-iron(2+) ion bis(2-naphthoate)
CAS Registry NumberNot Available
SMILES
[Fe++].[O-]C(=O)C1=CC=C2C=CC=CC2=C1.[O-]C(=O)C1=CC=C2C=CC=CC2=C1
InChI Identifier
InChI=1S/2C11H8O2.Fe/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2
InChI KeyPBDSMEGLJGEMDK-UHFFFAOYSA-L
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 naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassNaphthalenes  
Sub ClassNaphthalenecarboxylic acids and derivatives  
Direct ParentNaphthalenecarboxylic acids  
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid
    • 

  • Carboxylic acid salt
    • 

  • Organic transition metal salt
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkNot Available
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
logP5.14ALOGPS
logP2.62ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)3.99ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.6 m³·mol⁻¹ChemAxon
Polarizability17.37 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009629  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14048875  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available