MiMeDB: Showing metabocard for Ferrocytochrome (MMDBc0053245)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:18:29 UTC

Update Date

2024-04-30 20:47:10 UTC

Metabolite ID

MMDBc0053245

Metabolite Identification

Common Name

Ferrocytochrome

Description

Ferricytochrome is a cytochrome containing reduced (ferrous) iron. Cytochrome c is an electron-carrying protein found in mitochondria of all aerobic organisms. It is part of the terminal oxidation chain, which completes the breakdown of foods to COZ and HzO, storing the liberated chemical energy in molecules of ATP. Like myoglobin, it is an iron porphyrin protein, made up of one heme group and one polypeptide chain. The iron atomalternates between the +2 and +3 oxidation state as the molecule interacts in turn with cytochrome reductase and cytochrome oxidase, each a large multimolecular complex (l-3). One of the goals of the present x-ray analysis is to understand how electron. transfer occurs into and out of cytochrome c, which will ultimately require a knowledge of the molecular structure in both the ferric and ferrous states.

Structure

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


  Mrv1652303102016472D          

 42 49  0  0  0  0            999 V2000
   -2.6034   -0.4909    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
   -1.9341   -1.7600    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
   -3.3534   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   -2.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -3.2374    0.0000 O   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
   -0.8783   -2.8158    0.0000 C   0  0  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
    0.5503   -2.5882    0.0000 N   0  3  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
    2.0201   -2.8158    0.0000 C   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
    3.7378   -2.2525    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
    2.2685   -0.7041    0.0000 C   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
    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
    1.4620    1.7494    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
   -0.3256    1.7455    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
    0.5709   -0.1245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5658   -1.3719    0.0000 Fe  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
   -1.1267   -0.7042    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
    1.7924   -1.3874    0.0000 N   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
    0.1776   -3.8717    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
   -1.1212   -4.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -5.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -5.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 15 34  1  0  0  0  0
 21 34  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  CHG  2  12   1  29   1
M  END

HMDB0012947
     RDKit          3D
Ferrocytochrome
 74 81  0  0  0  0  0  0  0  0999 V2000
    5.3699    1.6749    3.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811    1.1335    3.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    0.5328    2.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.4223    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584    0.3563    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.2559    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664   -0.0395    1.5103 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    0.1179    2.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -0.5711    3.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -1.3802    3.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -2.1821    4.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -2.7831    5.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -2.5710    3.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -3.4204    4.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.6060    2.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -1.1808    2.5292 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.0722   -0.2678    1.0982 Fe  0  0  0  0  0  4  0  0  0  0  0  0
   -1.5922    0.4598    0.9766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752    0.0450    1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    1.0878    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    1.4665    2.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    1.8839    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    2.8251   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    2.0736   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    1.1054   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508   -0.0311   -0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0799    1.3382   -1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.2825   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    1.1860   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    0.1657   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -0.5001   -0.5813 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3781   -1.0169   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -0.9180   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -1.1579   -2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -2.1154   -3.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -0.4271   -2.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -0.4559   -4.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    0.8740   -4.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    1.4171   -5.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    0.7812   -4.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    2.8172   -5.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -0.9320    2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    2.1115    4.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207    2.2063    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    0.7928    4.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636    0.0466    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    1.2848    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047   -0.4919    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -0.4977    4.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -3.1166    5.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -1.9918    6.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -3.6210    6.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -2.8363    5.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -4.2787    5.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -3.7380    3.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657    2.0781    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    2.0825    3.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423    0.5445    2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    3.5490   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857    3.3749    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942    2.7737   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    1.5129   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6740    1.3308   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669    1.9250   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -1.4542   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -2.9385   -2.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -2.5409   -4.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -1.5745   -4.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -0.8236   -3.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -1.1527   -4.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    0.7048   -5.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.5846   -4.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    3.2511   -4.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538   -1.3464    2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 19 42  2  0
  8  3  2  0
 16 10  1  0
 31 17  1  0
 33  6  1  0
 17  7  1  0
 28 18  1  0
 36 30  1  0
 42 15  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
  9 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 27 63  1  0
 29 64  1  0
 33 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 37 69  1  0
 37 70  1  0
 38 71  1  0
 38 72  1  0
 41 73  1  0
 42 74  1  0
M  CHG  2  16   1  31   1
M  END


  Mrv1652303102016472D          

 42 49  0  0  0  0            999 V2000
   -2.6034   -0.4909    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
   -1.9341   -1.7600    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
   -3.3534   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   -2.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -3.2374    0.0000 O   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
   -0.8783   -2.8158    0.0000 C   0  0  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
    0.5503   -2.5882    0.0000 N   0  3  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
    2.0201   -2.8158    0.0000 C   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
    3.7378   -2.2525    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
    2.2685   -0.7041    0.0000 C   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
    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
    1.4620    1.7494    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
   -0.3256    1.7455    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
    0.5709   -0.1245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5658   -1.3719    0.0000 Fe  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
   -1.1267   -0.7042    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
    1.7924   -1.3874    0.0000 N   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
    0.1776   -3.8717    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
   -1.1212   -4.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -5.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -5.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 15 34  1  0  0  0  0
 21 34  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  CHG  2  12   1  29   1
M  END
> <DATABASE_ID>
MMDBc0053245

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C)C8=[N+]7[Fe]4(N2C1=C8)N56)C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O4.Fe/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26;/h7,12-15H,1,8-11H2,2-6H3,(H4,34,35,36,37,38,39,40,41);/q;+4/p-2/b24-12-,25-14-,26-13-,27-12-,28-13-,29-14-,30-15-,31-15-;

> <INCHI_KEY>
LNEIIVOIUZFFJS-ARTQCDSXSA-L

> <FORMULA>
C33H32FeN4O4

> <MOLECULAR_WEIGHT>
604.487

> <EXACT_MASS>
604.176194

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
68.38340550805893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15,19-bis(2-carboxyethyl)-9-ethenyl-4,5,10,14,20-pentamethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
1.757751617056506

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8884292956767204

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2859752457986673

> <JCHEM_POLAR_SURFACE_AREA>
92.22

> <JCHEM_REFRACTIVITY>
165.12430000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15,19-bis(2-carboxyethyl)-9-ethenyl-4,5,10,14,20-pentamethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012947
     RDKit          3D
Ferrocytochrome
 74 81  0  0  0  0  0  0  0  0999 V2000
    5.3699    1.6749    3.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811    1.1335    3.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    0.5328    2.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.4223    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584    0.3563    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.2559    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664   -0.0395    1.5103 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    0.1179    2.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -0.5711    3.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -1.3802    3.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -2.1821    4.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -2.7831    5.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -2.5710    3.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -3.4204    4.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.6060    2.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -1.1808    2.5292 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.0722   -0.2678    1.0982 Fe  0  0  0  0  0  4  0  0  0  0  0  0
   -1.5922    0.4598    0.9766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752    0.0450    1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    1.0878    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    1.4665    2.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    1.8839    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    2.8251   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    2.0736   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    1.1054   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508   -0.0311   -0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0799    1.3382   -1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.2825   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    1.1860   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    0.1657   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -0.5001   -0.5813 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3781   -1.0169   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -0.9180   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -1.1579   -2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -2.1154   -3.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -0.4271   -2.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -0.4559   -4.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    0.8740   -4.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    1.4171   -5.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    0.7812   -4.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    2.8172   -5.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -0.9320    2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    2.1115    4.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207    2.2063    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    0.7928    4.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636    0.0466    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    1.2848    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047   -0.4919    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -0.4977    4.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -3.1166    5.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -1.9918    6.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -3.6210    6.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -2.8363    5.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -4.2787    5.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -3.7380    3.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657    2.0781    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    2.0825    3.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423    0.5445    2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    3.5490   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857    3.3749    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942    2.7737   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    1.5129   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6740    1.3308   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669    1.9250   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -1.4542   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -2.9385   -2.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -2.5409   -4.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -1.5745   -4.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -0.8236   -3.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -1.1527   -4.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    0.7048   -5.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.5846   -4.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    3.2511   -4.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538   -1.3464    2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 19 42  2  0
  8  3  2  0
 16 10  1  0
 31 17  1  0
 33  6  1  0
 17  7  1  0
 28 18  1  0
 36 30  1  0
 42 15  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
  9 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 27 63  1  0
 29 64  1  0
 33 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 37 69  1  0
 37 70  1  0
 38 71  1  0
 38 72  1  0
 41 73  1  0
 42 74  1  0
M  CHG  2  16   1  31   1
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      -4.860  -0.916   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.610  -1.817   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      -4.846  -4.205   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.260  -3.594   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.495  -4.513   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.909  -3.903   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -7.317  -6.043   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.065  -3.749   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.639  -5.256   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.210  -5.681   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.027  -4.831   0.000  0.00  0.00           N+1
HETATM   13  C   UNK     0       2.341  -5.681   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.771  -5.256   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.196  -3.749   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.742  -3.285   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.977  -4.205   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.742  -1.817   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.991  -0.917   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.836   0.616   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.235  -1.314   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.809   0.115   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.341   0.579   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.839   2.009   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.729   3.266   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.293   2.009   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.608   3.258   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.171   0.618   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.066  -0.232   0.000  0.00  0.00           N+1
HETATM   30 Fe   UNK     0       1.056  -2.561   0.000  0.00  0.00          Fe+0
HETATM   31  N   UNK     0      -1.214  -2.590   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.103  -1.315   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.678   0.115   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       3.346  -2.590   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.800  -7.227   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.691  -8.483   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.332  -7.227   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.560  -8.483   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.093  -8.340   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.984  -9.596   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.342 -10.995   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.517  -9.452   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   37                                                  
CONECT   12   11   13   30                                                  
CONECT   13   12   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   23   30                                                  
CONECT   30   29   12   31   34                                             
CONECT   31   30    9   32                                                  
CONECT   32   31    2   33                                                  
CONECT   33   32   28                                                       
CONECT   34   30   15   21                                                  
CONECT   35   13   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   11   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

COMPND    HMDB0012947
HETATM    1  C1  UNL     1       5.370   1.675   3.444  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.181   1.133   3.686  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.391   0.533   2.613  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.745   0.422   1.280  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.158   0.356   0.755  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.650  -0.256   0.722  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.566  -0.040   1.510  1.00  0.00           N  
HETATM    8  C7  UNL     1       2.058   0.118   2.773  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.453  -0.571   3.936  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.405  -1.380   3.661  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.372  -2.182   4.646  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.224  -2.783   5.877  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.427  -2.571   3.944  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.507  -3.420   4.539  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.621  -1.606   2.832  1.00  0.00           C  
HETATM   16  N2  UNL     1      -0.439  -1.181   2.529  1.00  0.00           N1+
HETATM   17 FE1  UNL     1      -0.072  -0.268   1.098  1.00  0.00          FE  
HETATM   18  N3  UNL     1      -1.592   0.460   0.977  1.00  0.00           N  
HETATM   19  C15 UNL     1      -2.775   0.045   1.529  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.699   1.088   1.303  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.827   1.466   2.226  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.185   1.884   0.298  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.972   2.825  -0.540  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.755   2.074  -1.595  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.709   1.105  -1.004  1.00  0.00           C  
HETATM   26  O1  UNL     1      -5.351  -0.031  -0.607  1.00  0.00           O  
HETATM   27  O2  UNL     1      -7.080   1.338  -1.082  1.00  0.00           O  
HETATM   28  C22 UNL     1      -1.965   1.283  -0.053  1.00  0.00           C  
HETATM   29  C23 UNL     1      -1.431   1.186  -1.274  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.404   0.166  -1.544  1.00  0.00           C  
HETATM   31  N4  UNL     1       0.188  -0.500  -0.581  1.00  0.00           N1+
HETATM   32  C25 UNL     1       1.378  -1.017  -1.184  1.00  0.00           C  
HETATM   33  C26 UNL     1       2.587  -0.918  -0.584  1.00  0.00           C  
HETATM   34  C27 UNL     1       1.053  -1.158  -2.623  1.00  0.00           C  
HETATM   35  C28 UNL     1       1.733  -2.115  -3.536  1.00  0.00           C  
HETATM   36  C29 UNL     1      -0.048  -0.427  -2.850  1.00  0.00           C  
HETATM   37  C30 UNL     1      -0.847  -0.456  -4.087  1.00  0.00           C  
HETATM   38  C31 UNL     1      -0.938   0.874  -4.810  1.00  0.00           C  
HETATM   39  C32 UNL     1       0.376   1.417  -5.202  1.00  0.00           C  
HETATM   40  O3  UNL     1       1.416   0.781  -4.923  1.00  0.00           O  
HETATM   41  O4  UNL     1       0.504   2.817  -5.146  1.00  0.00           O  
HETATM   42  C33 UNL     1      -2.867  -0.932   2.418  1.00  0.00           C  
HETATM   43  H1  UNL     1       5.925   2.111   4.271  1.00  0.00           H  
HETATM   44  H2  UNL     1       5.421   2.206   2.479  1.00  0.00           H  
HETATM   45  H3  UNL     1       3.972   0.793   4.702  1.00  0.00           H  
HETATM   46  H4  UNL     1       5.864   0.047   1.550  1.00  0.00           H  
HETATM   47  H5  UNL     1       5.474   1.285   0.267  1.00  0.00           H  
HETATM   48  H6  UNL     1       5.205  -0.492   0.008  1.00  0.00           H  
HETATM   49  H7  UNL     1       1.841  -0.498   4.932  1.00  0.00           H  
HETATM   50  H8  UNL     1       1.250  -3.117   5.620  1.00  0.00           H  
HETATM   51  H9  UNL     1       0.341  -1.992   6.669  1.00  0.00           H  
HETATM   52  H10 UNL     1      -0.394  -3.621   6.209  1.00  0.00           H  
HETATM   53  H11 UNL     1      -3.092  -2.836   5.252  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.999  -4.279   5.043  1.00  0.00           H  
HETATM   55  H13 UNL     1      -3.153  -3.738   3.695  1.00  0.00           H  
HETATM   56  H14 UNL     1      -5.566   2.078   1.712  1.00  0.00           H  
HETATM   57  H15 UNL     1      -4.427   2.082   3.084  1.00  0.00           H  
HETATM   58  H16 UNL     1      -5.242   0.545   2.661  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.276   3.549  -0.967  1.00  0.00           H  
HETATM   60  H18 UNL     1      -4.686   3.375   0.115  1.00  0.00           H  
HETATM   61  H19 UNL     1      -5.294   2.774  -2.266  1.00  0.00           H  
HETATM   62  H20 UNL     1      -4.017   1.513  -2.208  1.00  0.00           H  
HETATM   63  H21 UNL     1      -7.674   1.331  -0.283  1.00  0.00           H  
HETATM   64  H22 UNL     1      -1.667   1.925  -2.026  1.00  0.00           H  
HETATM   65  H23 UNL     1       3.410  -1.454  -1.032  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.206  -2.938  -2.931  1.00  0.00           H  
HETATM   67  H25 UNL     1       0.964  -2.541  -4.212  1.00  0.00           H  
HETATM   68  H26 UNL     1       2.528  -1.574  -4.102  1.00  0.00           H  
HETATM   69  H27 UNL     1      -1.865  -0.824  -3.812  1.00  0.00           H  
HETATM   70  H28 UNL     1      -0.382  -1.153  -4.811  1.00  0.00           H  
HETATM   71  H29 UNL     1      -1.468   0.705  -5.813  1.00  0.00           H  
HETATM   72  H30 UNL     1      -1.600   1.585  -4.304  1.00  0.00           H  
HETATM   73  H31 UNL     1       0.738   3.251  -4.240  1.00  0.00           H  
HETATM   74  H32 UNL     1      -3.854  -1.346   2.635  1.00  0.00           H  
CONECT    1    2    2   43   44
CONECT    2    3   45
CONECT    3    4    8    8
CONECT    4    5    6    6
CONECT    5   46   47   48
CONECT    6    7   33
CONECT    7    8   17
CONECT    8    9
CONECT    9   10   10   49
CONECT   10   11   16
CONECT   11   12   13   13
CONECT   12   50   51   52
CONECT   13   14   15
CONECT   14   53   54   55
CONECT   15   16   16   42
CONECT   16   17
CONECT   17   18   31
CONECT   18   19   28
CONECT   19   20   42   42
CONECT   20   21   22   22
CONECT   21   56   57   58
CONECT   22   23   28
CONECT   23   24   59   60
CONECT   24   25   61   62
CONECT   25   26   26   27
CONECT   27   63
CONECT   28   29   29
CONECT   29   30   64
CONECT   30   31   31   36
CONECT   31   32
CONECT   32   33   33   34
CONECT   33   65
CONECT   34   35   36   36
CONECT   35   66   67   68
CONECT   36   37
CONECT   37   38   69   70
CONECT   38   39   71   72
CONECT   39   40   40   41
CONECT   41   73
CONECT   42   74
END

HMDB0012947
     RDKit          3D
Ferrocytochrome
 74 81  0  0  0  0  0  0  0  0999 V2000
    5.3699    1.6749    3.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811    1.1335    3.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    0.5328    2.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.4223    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584    0.3563    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.2559    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664   -0.0395    1.5103 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    0.1179    2.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -0.5711    3.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -1.3802    3.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -2.1821    4.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -2.7831    5.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -2.5710    3.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -3.4204    4.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.6060    2.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -1.1808    2.5292 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.0722   -0.2678    1.0982 Fe  0  0  0  0  0  4  0  0  0  0  0  0
   -1.5922    0.4598    0.9766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752    0.0450    1.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    1.0878    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    1.4665    2.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    1.8839    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    2.8251   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    2.0736   -1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093    1.1054   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3508   -0.0311   -0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0799    1.3382   -1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.2825   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    1.1860   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    0.1657   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -0.5001   -0.5813 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.3781   -1.0169   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -0.9180   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -1.1579   -2.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -2.1154   -3.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -0.4271   -2.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -0.4559   -4.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    0.8740   -4.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    1.4171   -5.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    0.7812   -4.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    2.8172   -5.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -0.9320    2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    2.1115    4.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207    2.2063    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    0.7928    4.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636    0.0466    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    1.2848    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047   -0.4919    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -0.4977    4.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -3.1166    5.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -1.9918    6.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -3.6210    6.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -2.8363    5.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -4.2787    5.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -3.7380    3.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657    2.0781    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    2.0825    3.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423    0.5445    2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    3.5490   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857    3.3749    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942    2.7737   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173    1.5129   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6740    1.3308   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669    1.9250   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -1.4542   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059   -2.9385   -2.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -2.5409   -4.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -1.5745   -4.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -0.8236   -3.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -1.1527   -4.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    0.7048   -5.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999    1.5846   -4.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    3.2511   -4.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8538   -1.3464    2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 19 42  2  0
  8  3  2  0
 16 10  1  0
 31 17  1  0
 33  6  1  0
 17  7  1  0
 28 18  1  0
 36 30  1  0
 42 15  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
  9 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 27 63  1  0
 29 64  1  0
 33 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 37 69  1  0
 37 70  1  0
 38 71  1  0
 38 72  1  0
 41 73  1  0
 42 74  1  0
M  CHG  2  16   1  31   1
M  END

Synonyms

Value	Source
553-12-8 (FREE acid)	HMDB
Ferrocytochrome b-561	HMDB
H2PpIX	HMDB
HEM	HMDB
Kammerer'S porphyrin	HMDB
Kammerer'S prophyrin	HMDB
Lopac-p-8293	HMDB
NSC2632 (FREE acid)	HMDB
Ooporphyrin	HMDB
Porphyrinogen IX	HMDB
PP-IX	HMDB
Protoporhyrin IX	HMDB
Protoporphyrin	HMDB
Protoporphyrin (PP)	HMDB
Protoporphyrin IX	HMDB
Protoporphyrin IX (6ci)	HMDB
Protoporphyrin IX disodium	HMDB
Protoporphyrin-1X	HMDB
Protoporpyrin IX	HMDB

Molecular Formula

C₃₃H₃₂FeN₄O₄

Average Mass

604.487

Monoisotopic Mass

604.176194

IUPAC Name

15,19-bis(2-carboxyethyl)-9-ethenyl-4,5,10,14,20-pentamethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C)C8=[N+]7[Fe]4(N2C1=C8)N56)C(C)=C3CCC(O)=O

InChI Identifier

InChI=1S/C33H34N4O4.Fe/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26;/h7,12-15H,1,8-11H2,2-6H3,(H4,34,35,36,37,38,39,40,41);/q;+4/p-2/b24-12-,25-14-,26-13-,27-12-,28-13-,29-14-,30-15-,31-15-;

InChI Key

LNEIIVOIUZFFJS-ARTQCDSXSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Metallotetrapyrroles

Direct Parent

Metallotetrapyrroles

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	0	ALOGPS
logP	1.76	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	165.12 m³·mol⁻¹	ChemAxon
Polarizability	68.38 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

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191796	NADH-cytochrome b5 reductase 3	Unknown	P00387	Homo sapiens
MMDBp0191824	Squalene monooxygenase	Unknown	Q14534	Homo sapiens
MMDBp0191854	NADPH--cytochrome P450 reductase	Unknown	P16435	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0012947

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029223

KNApSAcK ID

Not Available

Chemspider ID

10128091

KEGG Compound ID

C05183

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

15910

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Gederaas OA, Berg K, Romslo I: A comparative study of normal and reverse phase high pressure liquid chromatography for analysis of porphyrins accumulated after 5-aminolaevulinic acid treatment of colon adenocarcinoma cells. Cancer Lett. 2000 Mar 31;150(2):205-13. doi: 10.1016/s0304-3835(99)00399-7. [PubMed:10704744 ]
Han I, Jun MS, Kim SK, Kim M, Kim JC: Expression pattern and intensity of protoporphyrin IX induced by liposomal 5-aminolevulinic acid in rat pilosebaceous unit throughout hair cycle. Arch Dermatol Res. 2005 Nov;297(5):210-7. doi: 10.1007/s00403-005-0613-5. Epub 2005 Nov 11. [PubMed:16231146 ]
Desuzinges-Mandon E, Arnaud O, Martinez L, Huche F, Di Pietro A, Falson P: ABCG2 transports and transfers heme to albumin through its large extracellular loop. J Biol Chem. 2010 Oct 22;285(43):33123-33133. doi: 10.1074/jbc.M110.139170. Epub 2010 Aug 12. [PubMed:20705604 ]
Schumacher A, Wafula PO, Teles A, El-Mousleh T, Linzke N, Zenclussen ML, Langwisch S, Heinze K, Wollenberg I, Casalis PA, Volk HD, Fest S, Zenclussen AC: Blockage of heme oxygenase-1 abrogates the protective effect of regulatory T cells on murine pregnancy and promotes the maturation of dendritic cells. PLoS One. 2012;7(8):e42301. doi: 10.1371/journal.pone.0042301. Epub 2012 Aug 10. [PubMed:22900010 ]

Showing metabocard for Ferrocytochrome (MMDBc0053245)

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