NP-MRD: Showing NP-Card for Ferroverdin B (NP0003175)

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Record Information

Version

1.0

Created at

2020-12-09 00:31:32 UTC

Updated at

2021-07-15 16:45:42 UTC

NP-MRD ID

NP0003175

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ferroverdin B

Provided By

NPAtlas

Description

Ferroverdin B is found in Streptomyces sp. WK-5344. It was first documented in 1999 (PMID: 10695673). Based on a literature review very few articles have been published on Ferroverdin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117073D          

 95 97  0  0  0  0            999 V2000
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 20  3  1  0  0  0  0
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M  CHG  1  62   2
M  END

     RDKit          3D

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  1  2  2  3
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  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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 10 11  2  0
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 13 14  1  0
 13 15  1  0
 15 16  1  0
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 15 18  2  0
  6 19  1  0
 19 20  2  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
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 18 10  1  0
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 57 49  1  0
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 11 68  1  0
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 55 90  1  0
 56 91  1  0
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 58 93  1  0
 59 94  1  0
 61 95  1  0
M  CHG  1  62   2
M  END


  Mrv1652307012117073D          

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 57 92  1  0  0  0  0
 58 93  1  0  0  0  0
 59 94  1  0  0  0  0
 61 95  1  0  0  0  0
M  CHG  1  62   2
M  END
> <DATABASE_ID>
NP0003175

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Fe++].[H]OC1=C([H])C([H])=C(C([H])=C1N=O)C(=O)OC1=C([H])C([H])=C(C([H])=C([H])[H])C([H])=C1[H].[H]OC1=C([H])C([H])=C(C([H])=C1N=O)C(=O)OC1=C([H])C([H])=C(C([H])=C([H])[H])C([H])=C1[H].[H]O\C([H])=C(\[H])C1=C([H])C([H])=C(OC(=O)C2=C([H])C([H])=C(O[H])C(N=O)=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H11NO5.2C15H11NO4.Fe/c17-8-7-10-1-4-12(5-2-10)21-15(19)11-3-6-14(18)13(9-11)16-20;2*1-2-10-3-6-12(7-4-10)20-15(18)11-5-8-14(17)13(9-11)16-19;/h1-9,17-18H;2*2-9,17H,1H2;/q;;;+2/b8-7-;;;

> <INCHI_KEY>
KWBPVADPHISNOM-UHFFFAOYSA-N

> <FORMULA>
C45H33FeN3O13

> <MOLECULAR_WEIGHT>
879.611

> <EXACT_MASS>
879.135177

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
28.557933668663722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-iron(2+) ion 4-[(Z)-2-hydroxyethenyl]phenyl 4-hydroxy-3-nitrosobenzoate bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate)

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.555113567666666

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.409114307655803

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.538444038698343

> <JCHEM_PKA_STRONGEST_BASIC>
-0.312834828227753

> <JCHEM_POLAR_SURFACE_AREA>
96.19000000000001

> <JCHEM_REFRACTIVITY>
77.07920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-iron(2+) ion 4-[(Z)-2-hydroxyethenyl]phenyl 4-hydroxy-3-nitrosobenzoate bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate)

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 97  0  0  0  0  0  0  0  0999 V2000
    6.3012   -0.9852   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0004   -1.0546   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2267   -0.6177    0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -0.5034    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -1.3313   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9877   -0.3232   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4152   -0.3135   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9261    1.4412    1.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8976    0.4086    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5455   -0.9077    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088   -0.1334   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918   -0.1667   -0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
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   -2.5555   -0.4003    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0978   -0.6162    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1715   -0.3224    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.0490    1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2274    0.3618   -2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844   -0.0194   -2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    1.4004   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -2.0553   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045   -1.9306   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2421   -0.7253    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 15 18  2  0
  6 19  1  0
 19 20  2  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 35 38  2  0
 26 39  1  0
 39 40  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 52 56  1  0
 56 57  2  0
 45 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 20  3  1  0
 40 23  1  0
 60 43  1  0
 18 10  1  0
 38 30  1  0
 57 49  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  4 66  1  0
  5 67  1  0
 11 68  1  0
 12 69  1  0
 14 70  1  0
 18 71  1  0
 19 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 24 77  1  0
 25 78  1  0
 31 79  1  0
 32 80  1  0
 34 81  1  0
 38 82  1  0
 39 83  1  0
 40 84  1  0
 44 85  1  0
 50 86  1  0
 51 87  1  0
 53 88  1  0
 54 89  1  0
 55 90  1  0
 56 91  1  0
 57 92  1  0
 58 93  1  0
 59 94  1  0
 61 95  1  0
M  CHG  1  62   2
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       6.301  -0.985  -0.552  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.543   0.059  -0.384  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.093   0.059  -0.510  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.375  -1.075  -0.827  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.000  -1.055  -0.942  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.317   0.106  -0.741  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.057   0.189  -0.841  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.847  -0.031   0.272  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.258  -0.301   1.344  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.296   0.056   0.174  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.951   0.352  -0.995  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.327   0.424  -1.048  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.107   0.202   0.075  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.477   0.278   0.006  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.466  -0.096   1.258  0.00  0.00           C+0
HETATM   16  N   UNK     0      -5.242  -0.329   2.424  0.00  0.00           N+0
HETATM   17  O   UNK     0      -6.410   0.037   2.558  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.091  -0.165   1.292  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.001   1.248  -0.425  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.367   1.239  -0.308  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.366  -0.604   0.153  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.534  -0.417  -0.808  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.116  -0.200  -0.581  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.518  -0.170   0.654  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.156   0.039   0.850  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.335   0.230  -0.236  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.029   0.441  -0.063  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.936  -0.612  -0.035  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.498  -1.758  -0.169  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.335  -0.275   0.150  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.790   1.018   0.297  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.125   1.308   0.471  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.048   0.291   0.504  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.383   0.573   0.678  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.623  -1.015   0.360  0.00  0.00           C+0
HETATM   36  N   UNK     0      -5.552  -2.112   0.387  0.00  0.00           N+0
HETATM   37  O   UNK     0      -6.646  -1.969   0.979  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.262  -1.291   0.183  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.896   0.207  -1.494  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.245  -0.001  -1.665  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.670   1.858  -1.695  0.00  0.00           O+0
HETATM   42  N   UNK     0       5.523   1.491  -1.958  0.00  0.00           N+0
HETATM   43  C   UNK     0       4.724   0.702  -1.080  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.346   0.733  -1.111  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.547  -0.014  -0.280  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.094   0.103  -0.408  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.583   0.871  -1.262  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.227  -0.618   0.395  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.149  -0.503   0.269  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.835  -1.331  -0.589  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.197  -1.252  -0.744  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.988  -0.323  -0.039  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.415  -0.314  -0.267  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.245   0.488   0.316  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.926   1.441   1.226  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.289   0.491   0.809  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.898   0.409   0.966  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.157  -0.830   0.627  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.545  -0.908   0.711  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.309  -0.133  -0.151  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.692  -0.167  -0.116  0.00  0.00           O+0
HETATM   62 Fe   UNK     0       0.000   0.000   0.000  0.00  0.00          Fe+2
HETATM   63  H   UNK     0       7.383  -0.955  -0.451  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.897  -1.943  -0.802  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.008   1.030  -0.125  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.933  -2.007  -0.988  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.496  -1.976  -1.193  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.333   0.529  -1.888  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.810   0.662  -1.994  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.931   0.498  -0.868  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.555  -0.400   2.220  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.517   2.205  -0.252  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.926   2.148  -0.055  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.424  -0.763  -0.051  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.098  -0.616   1.193  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.907  -0.422  -1.843  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.172  -0.322   1.520  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.761   0.049   1.855  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.060   1.831   0.272  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.452   2.324   0.583  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.729   1.506   0.785  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.969  -2.332   0.074  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.227   0.362  -2.356  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.684  -0.019  -2.649  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.895   1.400  -1.854  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.234  -2.055  -1.140  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.704  -1.931  -1.437  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.804  -1.066  -1.008  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.323   0.414   0.072  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.898   2.444   1.048  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.822   1.230   1.385  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.382   1.069   1.645  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.536  -1.422   1.286  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.022  -1.551   1.426  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.242  -0.725   0.505  0.00  0.00           H+0
CONECT    1    2   63   64                                                  
CONECT    2    1    3   65                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5   66                                                  
CONECT    5    4    6   67                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12   68                                                  
CONECT   12   11   13   69                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   70                                                       
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   10   71                                                  
CONECT   19    6   20   72                                                  
CONECT   20   19    3   73                                                  
CONECT   21   22   74   75                                                  
CONECT   22   21   23   76                                                  
CONECT   23   22   24   40                                                  
CONECT   24   23   25   77                                                  
CONECT   25   24   26   78                                                  
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   38                                                  
CONECT   31   30   32   79                                                  
CONECT   32   31   33   80                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   81                                                       
CONECT   35   33   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   30   82                                                  
CONECT   39   26   40   83                                                  
CONECT   40   39   23   84                                                  
CONECT   41   42                                                            
CONECT   42   41   43                                                       
CONECT   43   42   44   60                                                  
CONECT   44   43   45   85                                                  
CONECT   45   44   46   58                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   57                                                  
CONECT   50   49   51   86                                                  
CONECT   51   50   52   87                                                  
CONECT   52   51   53   56                                                  
CONECT   53   52   54   88                                                  
CONECT   54   53   55   89                                                  
CONECT   55   54   90                                                       
CONECT   56   52   57   91                                                  
CONECT   57   56   49   92                                                  
CONECT   58   45   59   93                                                  
CONECT   59   58   60   94                                                  
CONECT   60   59   61   43                                                  
CONECT   61   60   95                                                       
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   14                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   34                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   44                                                            
CONECT   86   50                                                            
CONECT   87   51                                                            
CONECT   88   53                                                            
CONECT   89   54                                                            
CONECT   90   55                                                            
CONECT   91   56                                                            
CONECT   92   57                                                            
CONECT   93   58                                                            
CONECT   94   59                                                            
CONECT   95   61                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  194    0
END

RDKit          3D

95 97  0  0  0  0  0  0  0  0999 V2000
    6.3012   -0.9852   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    0.0587   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925    0.0587   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748   -1.0746   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -1.0546   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171    0.1055   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    0.1891   -0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -0.0306    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -0.3013    1.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    0.0557    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507    0.3517   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272    0.4243   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069    0.2020    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4769    0.2780    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -0.0964    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2421   -0.3286    2.4241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4100    0.0365    2.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911   -0.1646    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    1.2480   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    1.2392   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5344   -0.4174   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5183   -0.1703    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    0.0394    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    0.2303   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9362   -0.6117   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7898    1.0178    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0485    0.2905    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2452   -0.0014   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698    1.8577   -1.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3458    0.7327   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -0.0138   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5829    0.8711   -1.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -0.6177    0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -0.5034    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1973   -1.2524   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877   -0.3232   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4152   -0.3135   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5455   -0.9077    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088   -0.1334   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918   -0.1667   -0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
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    3.9332   -2.0071   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
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  4  5  1  0
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  6 19  1  0
 19 20  2  0
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 55 90  1  0
 56 91  1  0
 57 92  1  0
 58 93  1  0
 59 94  1  0
 61 95  1  0
M  CHG  1  62   2
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
-iron(2+) ion 4-(2-hydroxyethenyl)phenyl 4-hydroxy-3-nitrosobenzoic acid bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoic acid)	Generator

Chemical Formula

C₄₅H₃₃FeN₃O₁₃

Average Mass

879.6110 Da

Monoisotopic Mass

879.13518 Da

IUPAC Name

lambda2-iron(2+) ion 4-[(Z)-2-hydroxyethenyl]phenyl 4-hydroxy-3-nitrosobenzoate bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate)

Traditional Name

lambda2-iron(2+) ion 4-[(Z)-2-hydroxyethenyl]phenyl 4-hydroxy-3-nitrosobenzoate bis(4-ethenylphenyl 4-hydroxy-3-nitrosobenzoate)

CAS Registry Number

Not Available

SMILES

[Fe++].OC1=C(C=C(C=C1)C(=O)OC1=CC=C(C=C)C=C1)N=O.OC1=C(C=C(C=C1)C(=O)OC1=CC=C(C=C)C=C1)N=O.OC=CC1=CC=C(OC(=O)C2=CC(N=O)=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C15H11NO5.2C15H11NO4.Fe/c17-8-7-10-1-4-12(5-2-10)21-15(19)11-3-6-14(18)13(9-11)16-20;2*1-2-10-3-6-12(7-4-10)20-15(18)11-5-8-14(17)13(9-11)16-19;/h1-9,17-18H;2*2-9,17H,1H2;/q;;;+2

InChI Key

KWBPVADPHISNOM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. WK-5344	NPAtlas	10695673

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.21	ALOGPS
logP	3.56	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.54	ChemAxon
pKa (Strongest Basic)	-0.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.19 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	77.08 m³·mol⁻¹	ChemAxon
Polarizability	28.56 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA020566

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588871

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tomoda H, Tabata N, Shinose M, Takahashi Y, Woodruff HB, Omura S: Ferroverdins, inhibitors of cholesteryl ester transfer protein produced by Streptomyces sp. WK-5344. I. Production, isolation and biological properties. J Antibiot (Tokyo). 1999 Dec;52(12):1101-7. doi: 10.7164/antibiotics.52.1101. [PubMed:10695673 ]

Showing NP-Card for Ferroverdin B (NP0003175)

MOL for NP0003175 (Ferroverdin B)

3D MOL for NP0003175 (Ferroverdin B)

3D SDF for NP0003175 (Ferroverdin B)

3D-SDF for NP0003175 (Ferroverdin B)

PDB for NP0003175 (Ferroverdin B)

3D PDB for NP0003175 (Ferroverdin B)

SMILES for NP0003175 (Ferroverdin B)

INCHI for NP0003175 (Ferroverdin B)

Structure for NP0003175 (Ferroverdin B)

3D Structure for NP0003175 (Ferroverdin B)