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Showing NP-Card for Antibiotic K 96-0188 (NP0061431)

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Record Information
Version2.0
Created at2022-04-28 06:13:28 UTC
Updated at2022-04-28 06:13:29 UTC
NP-MRD IDNP0061431
Secondary Accession NumbersNone
Natural Product Identification
Common NameAntibiotic K 96-0188
Descriptionλ²-Iron(2+) ion 4-(hydroxymethyl)-2-nitrosobenzen-1-olate bis(4-formyl-2-nitrosobenzen-1-olate) belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. Based on a literature review very few articles have been published on λ²-iron(2+) ion 4-(hydroxymethyl)-2-nitrosobenzen-1-olate bis(4-formyl-2-nitrosobenzen-1-olate).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0061431 (Antibiotic K 96-0188)


  Mrv1652304282208132D          

 34 39  0  0  0  0            999 V2000
   -2.3137    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -0.4265    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4248   -1.5978    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -0.9366   -1.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -2.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922   -2.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -2.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -4.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -4.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -4.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -4.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -2.7845    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2498   -5.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -6.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -0.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    0.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.5825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5758    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    1.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -0.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
  8 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  CHG  4   7  -1   8   2  19  -1  30  -1
M  RAD  3   9   2  11   2  22   2
M  END
Download

3D MOL for NP0061431 (Antibiotic K 96-0188)

Download
3D SDF for NP0061431 (Antibiotic K 96-0188)

  Mrv1652304282208132D          

 34 39  0  0  0  0            999 V2000
   -2.3137    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -0.4265    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4248   -1.5978    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -0.9366   -1.5825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -2.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922   -2.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132   -2.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -4.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -4.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -4.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -4.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -2.7845    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2498   -5.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -6.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -0.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376    0.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.5825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5758    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    1.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637   -0.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
  8 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  CHG  4   7  -1   8   2  19  -1  30  -1
M  RAD  3   9   2  11   2  22   2
M  END
> <DATABASE_ID>
NP0061431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC=C2[O-][Fe++]34([O-]C5=CC=C(C=O)C=C5[N]3=O)([O-]C3=CC=C(C=O)C=C3[N]4=O)[N](=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3.2C7H5NO3.Fe/c3*9-4-5-1-2-7(10)6(3-5)8-11;/h1-3,9-10H,4H2;2*1-4,10H;/q;;;+2/p-3

> <INCHI_KEY>
AMMHVKSNTLLATP-UHFFFAOYSA-K

> <FORMULA>
C21H14FeN3O9

> <MOLECULAR_WEIGHT>
508.201

> <EXACT_MASS>
508.008489

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
45.59899667851267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_POLAR_SURFACE_AREA>
190.89999999999998

> <JCHEM_REFRACTIVITY>
115.09020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0061431 (Antibiotic K 96-0188)
Download
PDB for NP0061431 (Antibiotic K 96-0188)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -4.319   0.858   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.089  -0.476   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.319  -1.810   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.779  -1.810   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.009  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.779   0.858   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.503  -0.796   0.000  0.00  0.00           O-1
HETATM    8 Fe   UNK     0       0.793  -2.983   0.000  0.00  0.00          Fe+2
HETATM    9  N   UNK     0      -1.748  -2.954   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -2.383  -4.357   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.039  -5.198   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       3.571  -5.045   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.563  -6.662   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.333  -7.996   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.563  -9.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.023  -9.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.747  -7.996   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.023  -6.662   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.453  -5.198   0.000  0.00  0.00           O-1
HETATM   20  C   UNK     0       2.333 -10.663   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.563 -11.997   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       2.088  -0.796   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       1.190   0.455   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.595  -0.476   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.365   0.858   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.905   0.858   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.675  -0.476   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.905  -1.810   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.365  -1.810   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.334  -2.954   0.000  0.00  0.00           O-1
HETATM   31  C   UNK     0       6.675   2.191   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.905   3.525   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.629  -0.476   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.399  -1.810   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   11   19                                             
CONECT    8   22   30                                   
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18    8                                                       
CONECT   20   15   21                                                       
CONECT   21   20                                                            
CONECT   22    8   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29    8                                                       
CONECT   31   26   32                                                       
CONECT   32   31                                                            
CONECT   33    2   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

Download
3D PDB for NP0061431 (Antibiotic K 96-0188)
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SMILES for NP0061431 (Antibiotic K 96-0188)
OCC1=CC=C2[O-][Fe++]34([O-]C5=CC=C(C=O)C=C5[N]3=O)([O-]C3=CC=C(C=O)C=C3[N]4=O)[N](=O)C2=C1
Download
INCHI for NP0061431 (Antibiotic K 96-0188)
InChI=1S/C7H7NO3.2C7H5NO3.Fe/c3*9-4-5-1-2-7(10)6(3-5)8-11;/h1-3,9-10H,4H2;2*1-4,10H;/q;;;+2/p-3
Download
View in JSmol
Synonyms
ValueSource
-iron(2+) ion 4-(hydroxymethyl)-2-nitrosobenzen-1-olic acid bis(4-formyl-2-nitrosobenzen-1-olic acid)Generator
Chemical FormulaC21H14FeN3O9
Average Mass508.2010 Da
Monoisotopic Mass508.00849 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OCC1=CC=C2[O-][Fe++]34([O-]C5=CC=C(C=O)C=C5[N]3=O)([O-]C3=CC=C(C=O)C=C3[N]4=O)[N](=O)C2=C1
InChI Identifier
InChI=1S/C7H7NO3.2C7H5NO3.Fe/c3*9-4-5-1-2-7(10)6(3-5)8-11;/h1-3,9-10H,4H2;2*1-4,10H;/q;;;+2/p-3
InChI KeyAMMHVKSNTLLATP-UHFFFAOYSA-K
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 benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzyl alcohols  
Direct ParentBenzyl alcohols  
Alternative Parents
Substituents
  • Benzyl alcohol
    • 

  • Benzoyl
    • 

  • Benzaldehyde
    • 

  • Aryl-aldehyde
    • 

  • Phenoxide
    • 

  • Organic nitroso compound
    • 

  • Organic transition metal salt
    • 

  • C-nitroso compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Aromatic alcohol
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aldehyde
    • 

  • Alcohol
    • 

  • Organic anion
    • 

  • Aromatic homomonocyclic 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
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area190.9 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity115.09 m³·mol⁻¹ChemAxon
Polarizability45.6 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163184500  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available