NP-MRD: Showing NP-Card for Viridomycin F (NP0001581)

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Record Information

Version

1.0

Created at

2020-09-23 01:57:22 UTC

Updated at

2021-07-15 16:44:47 UTC

NP-MRD ID

NP0001581

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Viridomycin F

Provided By

NPAtlas

Description

Bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde) 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol iron belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl). Viridomycin F is found in Streptomyces. It was first documented in 1999 (PMID: 10092199). Based on a literature review very few articles have been published on bis(4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde) 6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol iron.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117433D          

 57 56  0  0  0  0            999 V2000
    3.7994    0.4791    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.8151   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    0.3757    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    0.7318   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    0.3192   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    0.7200   -1.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    0.3825   -1.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -0.5103    0.4114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5983   -1.7278   -0.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.8478    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.4500    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    1.1660   -0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811    0.9658    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    0.4726    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    0.2733    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   -0.2203    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -0.4014    1.2017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -0.1266    2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.5210   -1.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5717   -1.8840   -1.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.2610   -1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    0.1913   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    1.3872   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954    0.1780   -0.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2792    0.0339   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -0.1247   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -0.2665   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121   -0.4193   -1.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.5658   -1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -0.2398    0.8158 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4882    0.6492    1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -0.0595    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.0665    1.3334 C   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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    0.9989    1.3591   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4745   -0.0211    2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.1993    2.0726 H   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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 11  3  1  0  0  0  0
 22 14  1  0  0  0  0
 33 25  1  0  0  0  0
  2 35  1  0  0  0  0
  4 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  1  0  0  0
  9 39  1  0  0  0  0
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 13 42  1  0  0  0  0
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 29 53  1  0  0  0  0
 30 54  1  1  0  0  0
 31 55  1  0  0  0  0
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 33 57  1  0  0  0  0
M  END

     RDKit          3D

 57 56  0  0  0  0  0  0  0  0999 V2000
    3.7994    0.4791    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6835    0.3192   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5983   -1.7278   -0.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.8478    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.4500    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
  5  6  2  0
  6  7  1  0
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 32 33  2  0
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 22 14  1  0
 33 25  1  0
  2 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  1
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 13 42  1  0
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 33 57  1  0
M  END


  Mrv1652306242117433D          

 57 56  0  0  0  0            999 V2000
    3.7994    0.4791    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.8151   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    0.3757    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    0.7318   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8320    0.3825   -1.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -0.5103    0.4114 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3132   -0.0595    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.0665    1.3334 C   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
    3.2437    1.4168   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    1.3591   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    0.8394   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -0.0536    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -1.6530   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -1.4691    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -0.7274    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.1731    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    0.4901    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    0.7145    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.0534   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -2.0078   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -0.4404   -2.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.3623   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    2.0474   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    0.1236   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802   -0.6987   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -0.1473   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -1.0550   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -1.2788    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    0.1914    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -0.0211    2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.1993    2.0726 H   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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 11  3  1  0  0  0  0
 22 14  1  0  0  0  0
 33 25  1  0  0  0  0
  2 35  1  0  0  0  0
  4 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  1  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 13 42  1  0  0  0  0
 15 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  6  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  1  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001581

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Fe].[H]O\N=C1\C([H])=C(C([H])=O)C([H])=C([H])[C@]1([H])O[H].[H]O\N=C1/C([H])=C(C([H])=O)C([H])=C([H])[C@@]1([H])O[H].[H]O\N=C1\C([H])=C(C([H])=C([H])[C@]1([H])O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO3.2C7H7NO3.Fe/c3*9-4-5-1-2-7(10)6(3-5)8-11;/h1-3,7,9-11H,4H2;2*1-4,7,10-11H;/b8-6-;8-6+;8-6-;/t3*7-;/m010./s1

> <INCHI_KEY>
JUOPWRXTBZHWEU-UHFFFAOYSA-N

> <FORMULA>
C21H23FeN3O9

> <MOLECULAR_WEIGHT>
517.272

> <EXACT_MASS>
517.078365

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
15.256283807720019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6Z)-6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol (3E,4R)-4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde (3Z,4S)-4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde iron

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.618992462

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.116037024494794

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.804998353644942

> <JCHEM_PKA_STRONGEST_BASIC>
1.4345055260767081

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
41.673899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6Z)-6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol (3E,4R)-4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde (3Z,4S)-4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde iron

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 56  0  0  0  0  0  0  0  0999 V2000
    3.7994    0.4791    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.8151   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    0.3757    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    0.7318   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    0.3192   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    0.7200   -1.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    0.3825   -1.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -0.5103    0.4114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5983   -1.7278   -0.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.8478    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.4500    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    1.1660   -0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811    0.9658    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    0.4726    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    0.2733    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   -0.2203    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -0.4014    1.2017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -0.1266    2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.5210   -1.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5717   -1.8840   -1.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.2610   -1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    0.1913   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    1.3872   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954    0.1780   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.0339   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -0.1247   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -0.2665   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121   -0.4193   -1.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.5658   -1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -0.2398    0.8158 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4882    0.6492    1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -0.0595    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.0665    1.3334 C   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
    3.2437    1.4168   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    1.3591   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    0.8394   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -0.0536    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -1.6530   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -1.4691    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -0.7274    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.1731    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    0.4901    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    0.7145    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.0534   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -2.0078   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -0.4404   -2.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.3623   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    2.0474   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    0.1236   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802   -0.6987   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -0.1473   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -1.0550   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -1.2788    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    0.1914    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -0.0211    2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.1993    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 11  3  1  0
 22 14  1  0
 33 25  1  0
  2 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  1
  9 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  6
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 29 53  1  0
 30 54  1  1
 31 55  1  0
 32 56  1  0
 33 57  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       3.799   0.479   0.824  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.968   0.815  -0.027  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.590   0.376   0.116  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.699   0.732  -0.791  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.684   0.319  -0.692  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.508   0.720  -1.641  0.00  0.00           N+0
HETATM    7  O   UNK     0      -2.832   0.383  -1.637  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.168  -0.510   0.411  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.598  -1.728  -0.207  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.106  -0.848   1.356  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.133  -0.450   1.223  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.575   1.166  -0.166  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.581   0.966   0.570  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.299   0.473   0.087  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.272   0.273   0.896  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.998  -0.220   0.386  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.973  -0.401   1.202  0.00  0.00           N+0
HETATM   18  O   UNK     0      -1.795  -0.127   2.529  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.204  -0.521  -1.046  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.572  -1.884  -1.116  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.008  -0.261  -1.846  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.151   0.191  -1.338  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.211   1.387  -0.097  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.695   0.178  -0.513  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.279   0.034  -0.076  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.335  -0.125  -0.981  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.050  -0.267  -0.572  0.00  0.00           C+0
HETATM   28  N   UNK     0       1.912  -0.419  -1.552  0.00  0.00           N+0
HETATM   29  O   UNK     0       3.248  -0.566  -1.342  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.439  -0.240   0.816  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.488   0.649   1.089  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.313  -0.060   1.730  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.932   0.067   1.333  0.00  0.00           C+0
HETATM   34 Fe   UNK     0       0.000   0.000   0.000  0.00  0.00          Fe+0
HETATM   35  H   UNK     0       3.244   1.417  -0.857  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.999   1.359  -1.651  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.525   0.839  -1.040  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.060  -0.054   0.924  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.525  -1.653  -0.507  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.338  -1.469   2.233  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.911  -0.727   1.962  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.690   1.173   1.623  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.403   0.490   1.961  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.104   0.715   2.992  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.080   0.053  -1.440  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.257  -2.008  -0.389  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.002  -0.440  -2.922  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.007   0.362  -1.983  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.068   2.047  -0.838  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.743   0.124  -1.619  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.280  -0.699  -0.135  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.613  -0.147  -2.045  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.772  -1.055  -2.083  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.849  -1.279   1.039  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.341   0.191   0.942  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.475  -0.021   2.830  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.732   0.199   2.073  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6   37                                                       
CONECT    8    5    9   10   38                                             
CONECT    9    8   39                                                       
CONECT   10    8   11   40                                                  
CONECT   11   10    3   41                                                  
CONECT   12   13                                                            
CONECT   13   12   14   42                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   43                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   44                                                       
CONECT   19   16   20   21   45                                             
CONECT   20   19   46                                                       
CONECT   21   19   22   47                                                  
CONECT   22   21   14   48                                                  
CONECT   23   24   49                                                       
CONECT   24   23   25   50   51                                             
CONECT   25   24   26   33                                                  
CONECT   26   25   27   52                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   53                                                       
CONECT   30   27   31   32   54                                             
CONECT   31   30   55                                                       
CONECT   32   30   33   56                                                  
CONECT   33   32   25   57                                                  
CONECT   35    2                                                            
CONECT   36    4                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   26                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

RDKit          3D

57 56  0  0  0  0  0  0  0  0999 V2000
    3.7994    0.4791    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.8151   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    0.3757    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    0.7318   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    0.3192   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    0.7200   -1.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    0.3825   -1.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -0.5103    0.4114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5983   -1.7278   -0.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.8478    1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.4500    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    1.1660   -0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811    0.9658    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    0.4726    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    0.2733    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   -0.2203    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727   -0.4014    1.2017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -0.1266    2.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.5210   -1.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5717   -1.8840   -1.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.2610   -1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    0.1913   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    1.3872   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954    0.1780   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.0339   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -0.1247   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -0.2665   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121   -0.4193   -1.5515 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.5658   -1.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -0.2398    0.8158 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4882    0.6492    1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -0.0595    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.0665    1.3334 C   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
    3.2437    1.4168   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    1.3591   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    0.8394   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -0.0536    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -1.6530   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -1.4691    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -0.7274    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.1731    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029    0.4901    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    0.7145    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.0534   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -2.0078   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -0.4404   -2.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.3623   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    2.0474   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    0.1236   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802   -0.6987   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -0.1473   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -1.0550   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -1.2788    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    0.1914    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -0.0211    2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    0.1993    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 11  3  1  0
 22 14  1  0
 33 25  1  0
  2 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  1
  9 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  6
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 29 53  1  0
 30 54  1  1
 31 55  1  0
 32 56  1  0
 33 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃FeN₃O₉

Average Mass

517.2720 Da

Monoisotopic Mass

517.07836 Da

IUPAC Name

(1S,6Z)-6-(hydroxyimino)-4-(hydroxymethyl)cyclohexa-2,4-dien-1-ol (3E,4R)-4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde (3Z,4S)-4-hydroxy-3-(hydroxyimino)cyclohexa-1,5-diene-1-carbaldehyde iron

Traditional Name

CAS Registry Number

Not Available

SMILES

[Fe].OCC1=CC(=NO)C(O)C=C1.ON=C1C=C(C=O)C=CC1O.ON=C1C=C(C=O)C=CC1O

InChI Identifier

InChI=1S/C7H9NO3.2C7H7NO3.Fe/c3*9-4-5-1-2-7(10)6(3-5)8-11;/h1-3,7,9-11H,4H2;2*1-4,7,10-11H;

InChI Key

JUOPWRXTBZHWEU-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	NPAtlas	10092199

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. K96-0188	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl).

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Oximes

Direct Parent

Ketoximes

Alternative Parents

Substituents

Ketoxime
Secondary alcohol
Organic transition metal salt
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

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	-0.07	ALOGPS
logP	-0.62	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	10.8	ChemAxon
pKa (Strongest Basic)	1.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	41.67 m³·mol⁻¹	ChemAxon
Polarizability	15.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020576

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436027

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588876

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Omura S, Enomoto Y, Shinose M, Takahashi Y, Iwai Y, Shiomi K: Isolation and structure of a new antibiotic viridomycin F produced by Streptomyces sp. K96-0188. J Antibiot (Tokyo). 1999 Jan;52(1):61-4. doi: 10.7164/antibiotics.52.61. [PubMed:10092199 ]

Showing NP-Card for Viridomycin F (NP0001581)

MOL for NP0001581 (Viridomycin F)

3D MOL for NP0001581 (Viridomycin F)

3D SDF for NP0001581 (Viridomycin F)

3D-SDF for NP0001581 (Viridomycin F)

PDB for NP0001581 (Viridomycin F)

3D PDB for NP0001581 (Viridomycin F)

SMILES for NP0001581 (Viridomycin F)

INCHI for NP0001581 (Viridomycin F)

Structure for NP0001581 (Viridomycin F)

3D Structure for NP0001581 (Viridomycin F)