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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:08:23 UTC

Update Date

2021-09-24 09:08:24 UTC

HMDB ID

HMDB0304353

Secondary Accession Numbers

None

Metabolite Identification

Common Name

ferrileghemoglobin

Description

Ferrileghemoglobin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Ferrileghemoglobin can be found in a number of food items such as lotus, epazote, wax apple, and yellow bell pepper, which makes ferrileghemoglobin a potential biomarker for the consumption of these food products.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1533005141521442D          

 43 50  0  0  0  0            999 V2000
   -3.3534   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -1.3719    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.5709   -0.1245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2541    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    3.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    3.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    0.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    1.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -2.5882    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1123   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -4.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -4.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -2.8158    0.0000 C   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  0  0  0  0
 25 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 38 42  1  0  0  0  0
 37 43  2  0  0  0  0
  4 43  1  0  0  0  0
M  CHG  3   6   3   7   1  36   1
M  END

HMDB0304353
     RDKit          3D
ferrileghemoglobin
 79 86  0  0  0  0  0  0  0  0999 V2000
   -0.8908   -3.8724   -3.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812   -2.5703   -3.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -1.8271   -2.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -0.4946   -2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    0.4315   -3.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.3374   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.8617   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    0.8683    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    1.6150    2.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.7218    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    3.5836    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    1.3667    3.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    2.3779    4.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    0.4419    3.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.1430    2.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -1.7854    1.4582 Fe  0  0  0  0  0  4  0  0  0  0  0  0
    0.0895   -2.2097    1.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -3.2204    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.7372    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678   -3.5250    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -1.3146    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -0.3082    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -0.2210    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    0.8016    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    2.2167    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    0.4190    0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -1.0218    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -0.0855    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    0.3457    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -0.3935    1.0494 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3772    0.4311    1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402    0.9296    3.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    1.4286    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    2.6037    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    1.3818   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    2.1231   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923    1.7621   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802    0.3307   -2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2412   -0.4510   -1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577   -0.0007   -3.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010   -3.5252   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -2.5509   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -1.6535   -0.5799 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3935   -4.3940   -3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -4.3855   -4.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -2.0221   -4.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    0.6872   -4.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -0.1456   -3.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    1.2456   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    1.7587   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.9341    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    3.6938    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    4.3419    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    2.8037    4.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    3.2126    4.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    1.8982    5.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -3.4555   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -4.5873    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -3.2323    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    0.6179    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440   -0.7185   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -1.1560    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    0.0252    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    2.4257    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705    2.8507    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    2.3393    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    0.5707   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    1.4431    3.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968    2.9139    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    3.4464    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    2.2918    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    3.1864   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    2.1703   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    2.4142   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988    2.0541   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713    0.2029   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442   -0.9319   -2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -1.2901   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -4.3071   -1.2941 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 18 41  2  0
 41 42  1  0
 42 43  2  0
 42  3  1  0
 43  6  1  0
 15  8  1  0
 30 16  1  0
 32 14  1  0
 43 16  1  0
 27 17  1  0
 35 29  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  7 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 28 67  1  0
 32 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 36 72  1  0
 36 73  1  0
 37 74  1  0
 37 75  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
 41 79  1  0
M  CHG  3  16   3  30   1  43   1
M  END


  Mrv1533005141521442D          

 43 50  0  0  0  0            999 V2000
   -3.3534   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -1.3719    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.5709   -0.1245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2541    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    3.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    3.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    0.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    1.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -2.5882    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1123   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -4.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -4.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -2.8158    0.0000 C   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 33  1  0  0  0  0
 25 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 38 42  1  0  0  0  0
 37 43  2  0  0  0  0
  4 43  1  0  0  0  0
M  CHG  3   6   3   7   1  36   1
M  END
> <DATABASE_ID>
HMDB0304353

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CCC1=C(C)C2=CC3=[N+]4C(=CC5=C(C=C)C(C)=C6C=C7C(C)=C(CCC(C)=O)C8=[N+]7[Fe+3]4(N2C1=C8)N56)C(C)=C3C=C

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N4O2.Fe/c1-9-25-21(5)29-15-30-23(7)27(13-11-19(3)41)35(39-30)18-36-28(14-12-20(4)42)24(8)32(40-36)17-34-26(10-2)22(6)31(38-34)16-33(25)37-29;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-2;+7/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-;

> <INCHI_KEY>
VIJMEYIOPTVQKA-PVPKHRJZSA-N

> <FORMULA>
C36H36FeN4O2

> <MOLECULAR_WEIGHT>
612.552

> <EXACT_MASS>
612.21602

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
71.54714061213565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,15-diethenyl-5,9,14,19-tetramethyl-4,20-bis(3-oxobutyl)-2λ⁵,22,23λ⁵,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,1,2,23-pentakis(ylium)

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.2814516170565087

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
19.217157436177654

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.80094316808744

> <JCHEM_PKA_STRONGEST_BASIC>
-6.977337425615801

> <JCHEM_POLAR_SURFACE_AREA>
51.76

> <JCHEM_REFRACTIVITY>
176.8716

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,15-diethenyl-5,9,14,19-tetramethyl-4,20-bis(3-oxobutyl)-2λ⁵,22,23λ⁵,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,1,2,23-pentakis(ylium)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304353
     RDKit          3D
ferrileghemoglobin
 79 86  0  0  0  0  0  0  0  0999 V2000
   -0.8908   -3.8724   -3.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812   -2.5703   -3.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -1.8271   -2.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -0.4946   -2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    0.4315   -3.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.3374   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.8617   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    0.8683    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    1.6150    2.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.7218    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    3.5836    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    1.3667    3.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    2.3779    4.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    0.4419    3.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.1430    2.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -1.7854    1.4582 Fe  0  0  0  0  0  4  0  0  0  0  0  0
    0.0895   -2.2097    1.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -3.2204    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.7372    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678   -3.5250    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -1.3146    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -0.3082    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -0.2210    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    0.8016    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    2.2167    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    0.4190    0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -1.0218    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -0.0855    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    0.3457    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -0.3935    1.0494 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3772    0.4311    1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402    0.9296    3.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    1.4286    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    2.6037    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    1.3818   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    2.1231   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923    1.7621   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802    0.3307   -2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2412   -0.4510   -1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577   -0.0007   -3.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010   -3.5252   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -2.5509   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -1.6535   -0.5799 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3935   -4.3940   -3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -4.3855   -4.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -2.0221   -4.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    0.6872   -4.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -0.1456   -3.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    1.2456   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    1.7587   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.9341    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    3.6938    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    4.3419    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    2.8037    4.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    3.2126    4.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    1.8982    5.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -3.4555   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -4.5873    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -3.2323    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    0.6179    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440   -0.7185   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -1.1560    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    0.0252    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    2.4257    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705    2.8507    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    2.3393    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    0.5707   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    1.4431    3.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968    2.9139    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    3.4464    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    2.2918    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    3.1864   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    2.1703   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    2.4142   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988    2.0541   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713    0.2029   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442   -0.9319   -2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -1.2901   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -4.3071   -1.2941 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 18 41  2  0
 41 42  1  0
 42 43  2  0
 42  3  1  0
 43  6  1  0
 15  8  1  0
 30 16  1  0
 32 14  1  0
 43 16  1  0
 27 17  1  0
 35 29  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  7 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 28 67  1  0
 32 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 36 72  1  0
 36 73  1  0
 37 74  1  0
 37 75  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
 41 79  1  0
M  CHG  3  16   3  30   1  43   1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -6.260  -3.594   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.846  -4.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.610  -3.285   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.065  -3.749   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.214  -2.590   0.000  0.00  0.00           N+0
HETATM    6 Fe   UNK     0       1.056  -2.561   0.000  0.00  0.00          Fe+3
HETATM    7  N   UNK     0       1.066  -0.232   0.000  0.00  0.00           N+1
HETATM    8  C   UNK     0       2.341   0.579   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.839   2.009   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.293   2.009   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.171   0.618   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.678   0.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.103  -1.315   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.610  -1.817   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.860  -0.916   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.608   3.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.729   3.265   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.086   4.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.976   5.921   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.333   7.321   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.510   5.779   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.809   0.115   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.235  -1.314   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.346  -2.590   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.196  -3.749   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.742  -3.285   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.742  -1.817   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.991  -0.916   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.836   0.616   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.085   1.516   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.490   0.884   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.930   3.048   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.977  -4.205   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.771  -5.256   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.341  -5.681   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.027  -4.831   0.000  0.00  0.00           N+1
HETATM   37  C   UNK     0      -0.210  -5.681   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.331  -7.227   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.800  -7.227   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.691  -8.483   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.225  -8.339   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.560  -8.483   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.640  -5.256   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   24   36                                             
CONECT    7    6    8   11                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14                                                            
CONECT   16   10                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    8   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23    6   25                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   23   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   26                                                            
CONECT   34   25   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35    6   37                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   35   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   38                                                            
CONECT   43   37    4                                                       
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

COMPND    HMDB0304353
HETATM    1  C1  UNL     1      -0.891  -3.872  -3.938  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.681  -2.570  -3.763  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.076  -1.827  -2.591  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.825  -0.495  -2.476  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.168   0.431  -3.398  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.740  -0.337  -1.015  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.369   0.862  -0.233  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.312   0.868   1.388  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.475   1.615   2.286  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.263   2.722   1.940  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.028   3.584   1.032  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.233   1.367   3.511  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.376   2.378   4.548  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.356   0.442   3.281  1.00  0.00           C  
HETATM   15  N1  UNL     1      -0.766  -0.143   2.336  1.00  0.00           N  
HETATM   16 FE1  UNL     1      -1.623  -1.785   1.458  1.00  0.00          FE3+
HETATM   17  N2  UNL     1       0.089  -2.210   1.214  1.00  0.00           N  
HETATM   18  C15 UNL     1       0.598  -3.220   0.524  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.003  -2.737   0.745  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.068  -3.525   0.121  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.039  -1.315   0.716  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.012  -0.308   0.375  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.959  -0.221   1.493  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.942   0.802   1.047  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.502   2.217   1.087  1.00  0.00           C  
HETATM   26  O1  UNL     1       5.762   0.419   0.201  1.00  0.00           O  
HETATM   27  C23 UNL     1       0.633  -1.022   0.712  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.229  -0.085   0.390  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.751   0.346   0.309  1.00  0.00           C  
HETATM   30  N3  UNL     1      -2.630  -0.393   1.049  1.00  0.00           N1+
HETATM   31  C26 UNL     1      -3.377   0.431   1.860  1.00  0.00           C  
HETATM   32  C27 UNL     1      -2.840   0.930   3.082  1.00  0.00           C  
HETATM   33  C28 UNL     1      -3.703   1.429   0.692  1.00  0.00           C  
HETATM   34  C29 UNL     1      -4.483   2.604   0.979  1.00  0.00           C  
HETATM   35  C30 UNL     1      -2.723   1.382  -0.242  1.00  0.00           C  
HETATM   36  C31 UNL     1      -2.601   2.123  -1.443  1.00  0.00           C  
HETATM   37  C32 UNL     1      -3.892   1.762  -2.154  1.00  0.00           C  
HETATM   38  C33 UNL     1      -4.080   0.331  -2.450  1.00  0.00           C  
HETATM   39  C34 UNL     1      -5.241  -0.451  -1.921  1.00  0.00           C  
HETATM   40  O2  UNL     1      -3.758  -0.001  -3.603  1.00  0.00           O  
HETATM   41  C35 UNL     1       0.101  -3.525  -0.755  1.00  0.00           C  
HETATM   42  C36 UNL     1      -1.028  -2.551  -1.232  1.00  0.00           C  
HETATM   43  N4  UNL     1      -1.338  -1.654  -0.580  1.00  0.00           N1+
HETATM   44  H1  UNL     1      -1.394  -4.394  -3.135  1.00  0.00           H  
HETATM   45  H2  UNL     1      -0.243  -4.385  -4.621  1.00  0.00           H  
HETATM   46  H3  UNL     1      -0.535  -2.022  -4.695  1.00  0.00           H  
HETATM   47  H4  UNL     1      -0.922   0.687  -4.141  1.00  0.00           H  
HETATM   48  H5  UNL     1       0.628  -0.146  -3.909  1.00  0.00           H  
HETATM   49  H6  UNL     1       0.323   1.246  -2.881  1.00  0.00           H  
HETATM   50  H7  UNL     1      -0.054   1.759  -0.746  1.00  0.00           H  
HETATM   51  H8  UNL     1       1.934   2.934   2.771  1.00  0.00           H  
HETATM   52  H9  UNL     1       0.236   3.694   0.345  1.00  0.00           H  
HETATM   53  H10 UNL     1       1.830   4.342   0.907  1.00  0.00           H  
HETATM   54  H11 UNL     1      -1.366   2.804   4.617  1.00  0.00           H  
HETATM   55  H12 UNL     1       0.328   3.213   4.355  1.00  0.00           H  
HETATM   56  H13 UNL     1      -0.022   1.898   5.489  1.00  0.00           H  
HETATM   57  H14 UNL     1       3.053  -3.456  -0.977  1.00  0.00           H  
HETATM   58  H15 UNL     1       2.913  -4.587   0.381  1.00  0.00           H  
HETATM   59  H16 UNL     1       4.031  -3.232   0.524  1.00  0.00           H  
HETATM   60  H17 UNL     1       2.599   0.618   0.031  1.00  0.00           H  
HETATM   61  H18 UNL     1       3.544  -0.719  -0.513  1.00  0.00           H  
HETATM   62  H19 UNL     1       4.496  -1.156   1.614  1.00  0.00           H  
HETATM   63  H20 UNL     1       3.496   0.025   2.463  1.00  0.00           H  
HETATM   64  H21 UNL     1       4.153   2.426   2.117  1.00  0.00           H  
HETATM   65  H22 UNL     1       5.370   2.851   0.810  1.00  0.00           H  
HETATM   66  H23 UNL     1       3.667   2.339   0.390  1.00  0.00           H  
HETATM   67  H24 UNL     1       0.522   0.571  -0.375  1.00  0.00           H  
HETATM   68  H25 UNL     1      -3.384   1.443   3.738  1.00  0.00           H  
HETATM   69  H26 UNL     1      -4.397   2.914   2.024  1.00  0.00           H  
HETATM   70  H27 UNL     1      -4.186   3.446   0.353  1.00  0.00           H  
HETATM   71  H28 UNL     1      -5.519   2.292   0.737  1.00  0.00           H  
HETATM   72  H29 UNL     1      -2.759   3.186  -1.067  1.00  0.00           H  
HETATM   73  H30 UNL     1      -1.775   2.170  -2.024  1.00  0.00           H  
HETATM   74  H31 UNL     1      -3.882   2.414  -3.025  1.00  0.00           H  
HETATM   75  H32 UNL     1      -4.699   2.054  -1.476  1.00  0.00           H  
HETATM   76  H33 UNL     1      -5.971   0.203  -1.402  1.00  0.00           H  
HETATM   77  H34 UNL     1      -5.844  -0.932  -2.718  1.00  0.00           H  
HETATM   78  H35 UNL     1      -4.892  -1.290  -1.263  1.00  0.00           H  
HETATM   79  H36 UNL     1       0.440  -4.307  -1.294  1.00  0.00           H  
CONECT    1    2    2   44   45
CONECT    2    3   46
CONECT    3    4    4   42
CONECT    4    5    6
CONECT    5   47   48   49
CONECT    6    7    7   43
CONECT    7    8   50
CONECT    8    9    9   15
CONECT    9   10   12
CONECT   10   11   11   51
CONECT   11   52   53
CONECT   12   13   14   14
CONECT   13   54   55   56
CONECT   14   15   32
CONECT   15   16
CONECT   16   17   30   43
CONECT   17   18   27
CONECT   18   19   41   41
CONECT   19   20   21   21
CONECT   20   57   58   59
CONECT   21   22   27
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   25   26   26
CONECT   25   64   65   66
CONECT   27   28   28
CONECT   28   29   67
CONECT   29   30   30   35
CONECT   30   31
CONECT   31   32   32   33
CONECT   32   68
CONECT   33   34   35   35
CONECT   34   69   70   71
CONECT   35   36
CONECT   36   37   72   73
CONECT   37   38   74   75
CONECT   38   39   40   40
CONECT   39   76   77   78
CONECT   41   42   79
CONECT   42   43   43
END

HMDB0304353
     RDKit          3D
ferrileghemoglobin
 79 86  0  0  0  0  0  0  0  0999 V2000
   -0.8908   -3.8724   -3.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812   -2.5703   -3.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -1.8271   -2.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -0.4946   -2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    0.4315   -3.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -0.3374   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    0.8617   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    0.8683    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    1.6150    2.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    2.7218    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    3.5836    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    1.3667    3.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758    2.3779    4.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    0.4419    3.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -0.1430    2.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -1.7854    1.4582 Fe  0  0  0  0  0  4  0  0  0  0  0  0
    0.0895   -2.2097    1.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -3.2204    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.7372    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678   -3.5250    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -1.3146    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -0.3082    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -0.2210    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    0.8016    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    2.2167    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    0.4190    0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -1.0218    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288   -0.0855    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508    0.3457    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -0.3935    1.0494 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3772    0.4311    1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402    0.9296    3.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    1.4286    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    2.6037    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    1.3818   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    2.1231   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923    1.7621   -2.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802    0.3307   -2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2412   -0.4510   -1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577   -0.0007   -3.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010   -3.5252   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -2.5509   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -1.6535   -0.5799 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3935   -4.3940   -3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -4.3855   -4.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -2.0221   -4.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    0.6872   -4.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -0.1456   -3.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    1.2456   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    1.7587   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.9341    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    3.6938    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    4.3419    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    2.8037    4.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    3.2126    4.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    1.8982    5.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -3.4555   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -4.5873    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -3.2323    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    0.6179    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440   -0.7185   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -1.1560    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    0.0252    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    2.4257    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705    2.8507    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    2.3393    0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    0.5707   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844    1.4431    3.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968    2.9139    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    3.4464    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    2.2918    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    3.1864   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    2.1703   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    2.4142   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988    2.0541   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713    0.2029   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442   -0.9319   -2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -1.2901   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -4.3071   -1.2941 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  3
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 18 41  2  0
 41 42  1  0
 42 43  2  0
 42  3  1  0
 43  6  1  0
 15  8  1  0
 30 16  1  0
 32 14  1  0
 43 16  1  0
 27 17  1  0
 35 29  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  7 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 28 67  1  0
 32 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 36 72  1  0
 36 73  1  0
 37 74  1  0
 37 75  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
 41 79  1  0
M  CHG  3  16   3  30   1  43   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆FeN₄O₂

Average Molecular Weight

612.552

Monoisotopic Molecular Weight

612.21602

IUPAC Name

10,15-diethenyl-5,9,14,19-tetramethyl-4,20-bis(3-oxobutyl)-2λ⁵,22,23λ⁵,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,1,2,23-pentakis(ylium)

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)CCC1=C(C)C2=CC3=[N+]4C(=CC5=C(C=C)C(C)=C6C=C7C(C)=C(CCC(C)=O)C8=[N+]7[Fe+3]4(N2C1=C8)N56)C(C)=C3C=C

InChI Identifier

InChI=1S/C36H36N4O2.Fe/c1-9-25-21(5)29-15-30-23(7)27(13-11-19(3)41)35(39-30)18-36-28(14-12-20(4)42)24(8)32(40-36)17-34-26(10-2)22(6)31(38-34)16-33(25)37-29;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-2;+7/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-;

InChI Key

VIJMEYIOPTVQKA-PVPKHRJZSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.03	ALOGPS
logP	3.28	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	17.8	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	176.87 m³·mol⁻¹	ChemAxon
Polarizability	71.55 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	236.689	32859911
AllCCS	[M+H-H2O]+	235.512	32859911
AllCCS	[M+Na]+	238.059	32859911
AllCCS	[M+NH4]+	237.757	32859911
AllCCS	[M-H]-	243.682	32859911
AllCCS	[M+Na-2H]-	245.813	32859911
AllCCS	[M+HCOO]-	248.303	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ferrileghemoglobin,1TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(C)=O)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C)C3=C6	4851.7	Semi standard non polar	33892256
ferrileghemoglobin,1TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(C)=O)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C)C3=C6	4856.1	Standard non polar	33892256
ferrileghemoglobin,1TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(C)=O)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C)C3=C6	5727.7	Standard polar	33892256
ferrileghemoglobin,1TMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(C)=O)C3=C6	4834.9	Semi standard non polar	33892256
ferrileghemoglobin,1TMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(C)=O)C3=C6	4854.8	Standard non polar	33892256
ferrileghemoglobin,1TMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(C)=O)C3=C6	5725.5	Standard polar	33892256
ferrileghemoglobin,1TMS,isomer #3	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(C)=O)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C)C3=C6	4744.8	Semi standard non polar	33892256
ferrileghemoglobin,1TMS,isomer #3	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(C)=O)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C)C3=C6	4850.7	Standard non polar	33892256
ferrileghemoglobin,1TMS,isomer #3	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(C)=O)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C)C3=C6	5786.1	Standard polar	33892256
ferrileghemoglobin,1TMS,isomer #4	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(C)=O)C3=C6	4743.5	Semi standard non polar	33892256
ferrileghemoglobin,1TMS,isomer #4	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(C)=O)C3=C6	4865.8	Standard non polar	33892256
ferrileghemoglobin,1TMS,isomer #4	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(C)=O)C3=C6	5780.5	Standard polar	33892256
ferrileghemoglobin,2TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C)C3=C6	4941.9	Semi standard non polar	33892256
ferrileghemoglobin,2TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C)C3=C6	4910.7	Standard non polar	33892256
ferrileghemoglobin,2TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C)C3=C6	5669.6	Standard polar	33892256
ferrileghemoglobin,2TMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C)C3=C6	4846.2	Semi standard non polar	33892256
ferrileghemoglobin,2TMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C)C3=C6	4909.0	Standard non polar	33892256
ferrileghemoglobin,2TMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C)C3=C6	5727.0	Standard polar	33892256
ferrileghemoglobin,2TMS,isomer #3	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C)C3=C6	4819.7	Semi standard non polar	33892256
ferrileghemoglobin,2TMS,isomer #3	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C)C3=C6	4896.1	Standard non polar	33892256
ferrileghemoglobin,2TMS,isomer #3	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C)C3=C6	5730.4	Standard polar	33892256
ferrileghemoglobin,2TMS,isomer #4	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C)C3=C6	4736.9	Semi standard non polar	33892256
ferrileghemoglobin,2TMS,isomer #4	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C)C3=C6	4902.4	Standard non polar	33892256
ferrileghemoglobin,2TMS,isomer #4	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C)C3=C6	5789.9	Standard polar	33892256
ferrileghemoglobin,1TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(C)=O)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C3=C6	4985.5	Semi standard non polar	33892256
ferrileghemoglobin,1TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(C)=O)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C3=C6	5079.8	Standard non polar	33892256
ferrileghemoglobin,1TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(C)=O)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C3=C6	5798.6	Standard polar	33892256
ferrileghemoglobin,1TBDMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(C)=O)C3=C6	4963.5	Semi standard non polar	33892256
ferrileghemoglobin,1TBDMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(C)=O)C3=C6	5079.3	Standard non polar	33892256
ferrileghemoglobin,1TBDMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(C)=O)C3=C6	5796.0	Standard polar	33892256
ferrileghemoglobin,1TBDMS,isomer #3	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(C)=O)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C3=C6	4892.0	Semi standard non polar	33892256
ferrileghemoglobin,1TBDMS,isomer #3	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(C)=O)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C3=C6	5056.0	Standard non polar	33892256
ferrileghemoglobin,1TBDMS,isomer #3	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(C)=O)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C3=C6	5850.4	Standard polar	33892256
ferrileghemoglobin,1TBDMS,isomer #4	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(C)=O)C3=C6	4894.5	Semi standard non polar	33892256
ferrileghemoglobin,1TBDMS,isomer #4	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(C)=O)C3=C6	5070.8	Standard non polar	33892256
ferrileghemoglobin,1TBDMS,isomer #4	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(C)=O)C3=C6	5845.2	Standard polar	33892256
ferrileghemoglobin,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C3=C6	5216.0	Semi standard non polar	33892256
ferrileghemoglobin,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C3=C6	5351.5	Standard non polar	33892256
ferrileghemoglobin,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C3=C6	5770.7	Standard polar	33892256
ferrileghemoglobin,2TBDMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C3=C6	5140.6	Semi standard non polar	33892256
ferrileghemoglobin,2TBDMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C3=C6	5333.6	Standard non polar	33892256
ferrileghemoglobin,2TBDMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C3=C6	5818.2	Standard polar	33892256
ferrileghemoglobin,2TBDMS,isomer #3	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C3=C6	5109.1	Semi standard non polar	33892256
ferrileghemoglobin,2TBDMS,isomer #3	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C3=C6	5320.0	Standard non polar	33892256
ferrileghemoglobin,2TBDMS,isomer #3	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CC=C(C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C3=C6	5822.2	Standard polar	33892256
ferrileghemoglobin,2TBDMS,isomer #4	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C3=C6	5044.1	Semi standard non polar	33892256
ferrileghemoglobin,2TBDMS,isomer #4	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C3=C6	5310.1	Standard non polar	33892256
ferrileghemoglobin,2TBDMS,isomer #4	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C6=[N+]5[Fe+3]5(N43)N3C(=CC1=[N+]25)C(C)=C(CCC(=C)O[Si](C)(C)C(C)(C)C)C3=C6	5871.8	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030858

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for ferrileghemoglobin (HMDB0304353)

MOL for HMDB0304353 (ferrileghemoglobin)

3D MOL for HMDB0304353 (ferrileghemoglobin)

3D SDF for HMDB0304353 (ferrileghemoglobin)

3D-SDF for HMDB0304353 (ferrileghemoglobin)

PDB for HMDB0304353 (ferrileghemoglobin)

3D PDB for HMDB0304353 (ferrileghemoglobin)

SMILES for HMDB0304353 (ferrileghemoglobin)

INCHI for HMDB0304353 (ferrileghemoglobin)

Structure for HMDB0304353 (ferrileghemoglobin)

3D Structure for HMDB0304353 (ferrileghemoglobin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized