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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:10:23 UTC

Update Date

2020-02-26 21:38:00 UTC

HMDB ID

HMDB0012947

Secondary Accession Numbers

HMDB12947

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>
HMDB0012947

> <DATABASE_NAME>
hmdb

> <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

View in JSmol View Stereo Labels

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

Chemical Formula

C₃₃H₃₂FeN₄O₄

Average Molecular Weight

604.487

Monoisotopic Molecular Weight

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

1818-68-4

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

Ontology

Not Available

Endogenous (HMDB: HMDB0012947)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Pyruvate Metabolism (PathBank: SMP0002355)
Sphingolipid Metabolism (PathBank: SMP0002378)

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.15 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	231.2	32859911
AllCCS	[M+H-H2O]+	229.8	32859911
AllCCS	[M+NH4]+	232.6	32859911
AllCCS	[M+Na]+	232.9	32859911
AllCCS	[M-H]-	222.2	32859911
AllCCS	[M+Na-2H]-	224.6	32859911
AllCCS	[M+HCOO]-	227.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2758.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	172.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	215.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	531.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	556.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	87.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1114.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	479.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1615.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	350.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	357.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	207.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	218.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	73.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ferrocytochrome	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	7651.8	Standard polar	33892256
Ferrocytochrome	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	3671.3	Standard non polar	33892256
Ferrocytochrome	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	4993.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ferrocytochrome,1TMS,isomer #1	C=CC1=C2C=C3C(C)=C(C)C4=[N+]3[Fe]35N2C(=C1C)C=C1C(C)=C(CCC(=O)O)C(=[N+]13)C=C1C(CCC(=O)O[Si](C)(C)C)=C(C)C(=C4)N15	4763.5	Semi standard non polar	33892256
Ferrocytochrome,1TMS,isomer #2	C=CC1=C2C=C3C(C)=C(C)C4=[N+]3[Fe]35N2C(=C1C)C=C1C(C)=C(CCC(=O)O[Si](C)(C)C)C(=[N+]13)C=C1C(CCC(=O)O)=C(C)C(=C4)N15	4782.6	Semi standard non polar	33892256
Ferrocytochrome,2TMS,isomer #1	C=CC1=C2C=C3C(C)=C(C)C4=[N+]3[Fe]35N2C(=C1C)C=C1C(C)=C(CCC(=O)O[Si](C)(C)C)C(=[N+]13)C=C1C(CCC(=O)O[Si](C)(C)C)=C(C)C(=C4)N15	4698.1	Semi standard non polar	33892256
Ferrocytochrome,1TBDMS,isomer #1	C=CC1=C2C=C3C(C)=C(C)C4=[N+]3[Fe]35N2C(=C1C)C=C1C(C)=C(CCC(=O)O)C(=[N+]13)C=C1C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=C4)N15	4969.4	Semi standard non polar	33892256
Ferrocytochrome,1TBDMS,isomer #2	C=CC1=C2C=C3C(C)=C(C)C4=[N+]3[Fe]35N2C(=C1C)C=C1C(C)=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=[N+]13)C=C1C(CCC(=O)O)=C(C)C(=C4)N15	4996.5	Semi standard non polar	33892256
Ferrocytochrome,2TBDMS,isomer #1	C=CC1=C2C=C3C(C)=C(C)C4=[N+]3[Fe]35N2C(=C1C)C=C1C(C)=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=[N+]13)C=C1C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=C4)N15	5106.7	Semi standard non polar	33892256

Spectra

NMR Spectra

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

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

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

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

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. [PubMed:10704744 ]
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):33123-33. doi: 10.1074/jbc.M110.139170. Epub 2010 Aug 12. [PubMed:20705604 ]
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. Epub 2005 Nov 11. [PubMed:16231146 ]
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 ]

Enzymes

Enzyme Details

1. NADH-cytochrome b5 reductase 3

General function:: Involved in oxidoreductase activity
Specific function:: Desaturation and elongation of fatty acids, cholesterol biosynthesis, drug metabolism, and, in erythrocyte, methemoglobin reduction.
Gene Name:: CYB5R3
Uniprot ID:: P00387
Molecular weight:: 34234.55

Enzyme Details

2. Squalene monooxygenase

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the first oxygenation step in sterol biosynthesis and is suggested to be one of the rate-limiting enzymes in this pathway.
Gene Name:: SQLE
Uniprot ID:: Q14534
Molecular weight:: 63922.505

Enzyme Details

3. NADPH--cytochrome P450 reductase

General function:: Involved in oxidoreductase activity
Specific function:: This enzyme is required for electron transfer from NADP to cytochrome P450 in microsomes. It can also provide electron transfer to heme oxygenase and cytochrome B5.
Gene Name:: POR
Uniprot ID:: P16435
Molecular weight:: 77047.575

Showing metabocard for Ferrocytochrome (HMDB0012947)

MOL for HMDB0012947 (Ferrocytochrome)

3D MOL for HMDB0012947 (Ferrocytochrome)

3D SDF for HMDB0012947 (Ferrocytochrome)

3D-SDF for HMDB0012947 (Ferrocytochrome)

PDB for HMDB0012947 (Ferrocytochrome)

3D PDB for HMDB0012947 (Ferrocytochrome)

SMILES for HMDB0012947 (Ferrocytochrome)

INCHI for HMDB0012947 (Ferrocytochrome)

Structure for HMDB0012947 (Ferrocytochrome)

3D Structure for HMDB0012947 (Ferrocytochrome)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

NMR Spectra

Enzymes