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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:37:31 UTC

Update Date

2021-09-24 09:37:31 UTC

HMDB ID

HMDB0304418

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mg-protoporphyrin

Description

Mg-protoporphyrin, also known as magnesium protoporphyrin or mgproto, is a member of the class of compounds known as metalloporphyrins. Metalloporphyrins are polycyclic compounds containing a porphyrin moiety and a metal atom. Mg-protoporphyrin is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Mg-protoporphyrin can be found in a number of food items such as flaxseed, sweet orange, agave, and peach (variety), which makes mg-protoporphyrin a potential biomarker for the consumption of these food products.

Structure

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

  Mrv1533005141513012D          

 43 48  0  0  0  0            999 V2000
    7.1885    1.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856    1.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341   -0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    1.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.4665    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4133   -1.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    3.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    3.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    2.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    4.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    5.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.3946    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -3.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -3.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -3.0884    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1607   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  4  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  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 19 26  1  0  0  0  0
 27 18  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
 33 31  1  4  0  0  0
  4 33  2  0  0  0  0
 30 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 17 37  1  0  0  0  0
  5 37  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 11 43  1  0  0  0  0
M  CHG  2  24  -1  42  -1
M  END

HMDB0304418
     RDKit          3D
Mg-protoporphyrin
 73 78  0  0  0  0  0  0  0  0999 V2000
   -5.6163    3.7177    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7596    2.4231    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833    1.3938    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889    0.0577    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947   -0.5550    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784   -0.6278   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    0.2320   -0.4336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127    1.5146   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    2.5311   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    2.4704   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    3.5912   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    4.9502    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    3.3034   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    4.2469   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    4.3987    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870    3.1333    1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959    2.1479    1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    2.9192    2.6212 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.9742    1.9553   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    1.4998   -1.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -0.4303   -1.6247 Mg  0  0  0  0  0  2  0  0  0  0  0  0
   -0.9954   -2.1451   -0.4975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -3.0254   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -4.0505    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -5.2351    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -3.7570    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -4.5913    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -4.9713    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -2.5669   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4108   -2.0513   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -3.1175   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -1.9920   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -0.8800   -0.7890 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.0643   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    1.3068   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -0.6424   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    0.0934   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.4991   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -0.7590    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5848   -1.2493    0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -0.4338    1.2614 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.5918   -1.8726   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405   -3.0469   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553    4.2521    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329    4.2957    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509    2.0350    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1485   -0.0567    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281   -0.3331    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2918   -1.6260    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    3.4317   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    4.9154    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    5.1097   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    5.7117   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    3.8269   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    5.2582   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    5.1112    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    4.7699    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -6.0117    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524   -5.5458    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477   -4.8066    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -4.9083    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -5.6044    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -4.7748    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -2.6685   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -4.0745   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    1.8787   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    1.0911   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    0.4476   -2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -1.3815   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    0.2793   -1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954   -3.0661   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518   -3.0140    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -3.9934   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  3
 26 29  1  0
 29 30  2  0
 23 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 36 42  2  0
 42 43  1  0
  8  3  1  0
 20 10  1  0
 29 22  1  0
 42 32  1  0
 30  6  1  0
 35 19  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  9 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 30 64  1  0
 31 65  1  0
 35 66  1  0
 37 67  1  0
 37 68  1  0
 38 69  1  0
 38 70  1  0
 43 71  1  0
 43 72  1  0
 43 73  1  0
M  CHG  2  18  -1  41  -1
M  END

  Mrv1533005141513012D          

 43 48  0  0  0  0            999 V2000
    7.1885    1.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856    1.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341   -0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    1.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.4665    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4133   -1.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    3.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    3.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    2.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    4.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    5.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.3946    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -3.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -3.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -3.0884    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1607   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  4  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  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 19 26  1  0  0  0  0
 27 18  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
 33 31  1  4  0  0  0
  4 33  2  0  0  0  0
 30 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  2  0  0  0  0
 17 37  1  0  0  0  0
  5 37  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 11 43  1  0  0  0  0
M  CHG  2  24  -1  42  -1
M  END
> <DATABASE_ID>
HMDB0304418

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCC([O-])=O)C2=CC3=C(CCC([O-])=O)C(C)=C4C=C5N=C(C=C6N([Mg]N34)C(=CC1=N2)C(C)=C6C=C)C(C)=C5C=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4

> <INCHI_KEY>
REJJDEGSUOCEEW-UHFFFAOYSA-J

> <FORMULA>
C34H30MgN4O4

> <MOLECULAR_WEIGHT>
582.944

> <EXACT_MASS>
582.21284432

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
66.23271282613344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-(2-carboxylatoethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
7.070772989903021

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.392426115085314

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8204921221031887

> <JCHEM_PKA_STRONGEST_BASIC>
2.980979105812675

> <JCHEM_POLAR_SURFACE_AREA>
115.9

> <JCHEM_REFRACTIVITY>
186.70680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-(2-carboxylatoethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304418
     RDKit          3D
Mg-protoporphyrin
 73 78  0  0  0  0  0  0  0  0999 V2000
   -5.6163    3.7177    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7596    2.4231    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833    1.3938    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889    0.0577    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947   -0.5550    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784   -0.6278   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    0.2320   -0.4336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127    1.5146   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    2.5311   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    2.4704   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    3.5912   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    4.9502    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    3.3034   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    4.2469   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    4.3987    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870    3.1333    1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959    2.1479    1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    2.9192    2.6212 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.9742    1.9553   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    1.4998   -1.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -0.4303   -1.6247 Mg  0  0  0  0  0  2  0  0  0  0  0  0
   -0.9954   -2.1451   -0.4975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -3.0254   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -4.0505    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -5.2351    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -3.7570    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -4.5913    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -4.9713    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -2.5669   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4108   -2.0513   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -3.1175   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -1.9920   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -0.8800   -0.7890 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.0643   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    1.3068   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -0.6424   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    0.0934   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.4991   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -0.7590    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5848   -1.2493    0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -0.4338    1.2614 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.5918   -1.8726   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405   -3.0469   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553    4.2521    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329    4.2957    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509    2.0350    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1485   -0.0567    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281   -0.3331    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2918   -1.6260    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    3.4317   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    4.9154    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    5.1097   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    5.7117   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    3.8269   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    5.2582   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    5.1112    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    4.7699    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -6.0117    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524   -5.5458    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477   -4.8066    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -4.9083    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -5.6044    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -4.7748    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -2.6685   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -4.0745   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    1.8787   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    1.0911   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    0.4476   -2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -1.3815   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    0.2793   -1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954   -3.0661   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518   -3.0140    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -3.9934   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  3
 26 29  1  0
 29 30  2  0
 23 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 36 42  2  0
 42 43  1  0
  8  3  1  0
 20 10  1  0
 29 22  1  0
 42 32  1  0
 30  6  1  0
 35 19  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  9 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 30 64  1  0
 31 65  1  0
 35 66  1  0
 37 67  1  0
 37 68  1  0
 38 69  1  0
 38 70  1  0
 43 71  1  0
 43 72  1  0
 43 73  1  0
M  CHG  2  18  -1  41  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      13.418   3.608   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.005   4.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.769   3.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.223   3.763   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.373   2.603   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.262   1.328   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.769   1.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.018   0.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.837  -0.102   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.330  -0.604   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.866  -1.995   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.320  -1.995   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.818  -0.566   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.093   0.246   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.349  -0.102   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.924   1.328   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.813   2.603   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.963   3.763   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.417   3.299   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.417   1.830   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.168   0.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.323  -0.602   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.927  -1.503   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.331  -0.871   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      -0.771  -3.035   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.181   4.218   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.388   5.270   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.818   5.695   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.359   7.241   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.827   7.241   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.368   5.695   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       6.132   4.845   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       8.798   5.270   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.718   8.497   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.467   8.497   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.110   9.896   0.000  0.00  0.00           C+0
HETATM   37 Mg   UNK     0       6.093   2.603   0.000  0.00  0.00          Mg+0
HETATM   38  C   UNK     0       4.430  -3.252   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.073  -4.651   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.182  -5.908   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.825  -7.307   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.649  -5.765   0.000  0.00  0.00           O-1
HETATM   43  C   UNK     0       7.767  -3.245   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6   37                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   38                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   16   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19                                                            
CONECT   27   18   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   28                                                       
CONECT   33   31    4                                                       
CONECT   34   30                                                            
CONECT   35   29   36                                                       
CONECT   36   35                                                            
CONECT   37   17    5                                                       
CONECT   38   12   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   11                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

COMPND    HMDB0304418
HETATM    1  C1  UNL     1      -5.616   3.718   0.437  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.760   2.423   0.472  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.783   1.394   0.165  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.989   0.058   0.241  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.295  -0.555   0.673  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.778  -0.628  -0.150  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.933   0.232  -0.434  1.00  0.00           N  
HETATM    8  C7  UNL     1      -3.413   1.515  -0.289  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.591   2.531  -0.618  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.147   2.470  -0.658  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.347   3.591  -0.346  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.831   4.950   0.138  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.933   3.303  -0.536  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.072   4.247  -0.303  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.354   4.399   1.167  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.687   3.133   1.839  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.896   2.148   1.704  1.00  0.00           O  
HETATM   18  O2  UNL     1       3.818   2.919   2.621  1.00  0.00           O1-
HETATM   19  C16 UNL     1       0.974   1.955  -0.986  1.00  0.00           C  
HETATM   20  N2  UNL     1      -0.302   1.500  -1.037  1.00  0.00           N  
HETATM   21 MG1  UNL     1      -0.685  -0.430  -1.625  1.00  0.00          MG  
HETATM   22  N3  UNL     1      -0.995  -2.145  -0.498  1.00  0.00           N  
HETATM   23  C17 UNL     1      -0.067  -3.025  -0.071  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.715  -4.050   0.679  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.092  -5.235   1.363  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.040  -3.757   0.676  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.015  -4.591   1.384  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.178  -4.971   0.983  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.228  -2.567  -0.058  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.411  -2.051  -0.271  1.00  0.00           C  
HETATM   31  C25 UNL     1       1.225  -3.117  -0.284  1.00  0.00           C  
HETATM   32  C26 UNL     1       2.140  -1.992  -0.591  1.00  0.00           C  
HETATM   33  N4  UNL     1       1.657  -0.880  -0.789  1.00  0.00           N  
HETATM   34  C27 UNL     1       2.583   0.064  -1.111  1.00  0.00           C  
HETATM   35  C28 UNL     1       2.203   1.307  -1.384  1.00  0.00           C  
HETATM   36  C29 UNL     1       3.909  -0.642  -1.093  1.00  0.00           C  
HETATM   37  C30 UNL     1       5.152   0.093  -1.352  1.00  0.00           C  
HETATM   38  C31 UNL     1       6.455  -0.499  -0.999  1.00  0.00           C  
HETATM   39  C32 UNL     1       6.553  -0.759   0.476  1.00  0.00           C  
HETATM   40  O3  UNL     1       7.585  -1.249   0.967  1.00  0.00           O  
HETATM   41  O4  UNL     1       5.461  -0.434   1.261  1.00  0.00           O1-
HETATM   42  C33 UNL     1       3.592  -1.873  -0.777  1.00  0.00           C  
HETATM   43  C34 UNL     1       4.541  -3.047  -0.641  1.00  0.00           C  
HETATM   44  H1  UNL     1      -4.755   4.252   0.178  1.00  0.00           H  
HETATM   45  H2  UNL     1      -6.533   4.296   0.719  1.00  0.00           H  
HETATM   46  H3  UNL     1      -6.751   2.035   0.768  1.00  0.00           H  
HETATM   47  H4  UNL     1      -7.149  -0.057   0.148  1.00  0.00           H  
HETATM   48  H5  UNL     1      -6.428  -0.333   1.757  1.00  0.00           H  
HETATM   49  H6  UNL     1      -6.292  -1.626   0.426  1.00  0.00           H  
HETATM   50  H7  UNL     1      -3.115   3.432  -0.890  1.00  0.00           H  
HETATM   51  H8  UNL     1      -1.073   4.915   1.218  1.00  0.00           H  
HETATM   52  H9  UNL     1      -1.794   5.110  -0.388  1.00  0.00           H  
HETATM   53  H10 UNL     1      -0.105   5.712  -0.137  1.00  0.00           H  
HETATM   54  H11 UNL     1       2.947   3.827  -0.832  1.00  0.00           H  
HETATM   55  H12 UNL     1       1.831   5.258  -0.693  1.00  0.00           H  
HETATM   56  H13 UNL     1       3.164   5.111   1.348  1.00  0.00           H  
HETATM   57  H14 UNL     1       1.409   4.770   1.664  1.00  0.00           H  
HETATM   58  H15 UNL     1       0.132  -6.012   0.629  1.00  0.00           H  
HETATM   59  H16 UNL     1      -0.752  -5.546   2.196  1.00  0.00           H  
HETATM   60  H17 UNL     1       0.848  -4.807   1.827  1.00  0.00           H  
HETATM   61  H18 UNL     1      -2.665  -4.908   2.395  1.00  0.00           H  
HETATM   62  H19 UNL     1      -4.745  -5.604   1.699  1.00  0.00           H  
HETATM   63  H20 UNL     1      -4.654  -4.775   0.055  1.00  0.00           H  
HETATM   64  H21 UNL     1      -4.269  -2.669  -0.582  1.00  0.00           H  
HETATM   65  H22 UNL     1       1.772  -4.075  -0.271  1.00  0.00           H  
HETATM   66  H23 UNL     1       2.932   1.879  -1.984  1.00  0.00           H  
HETATM   67  H24 UNL     1       5.081   1.091  -0.813  1.00  0.00           H  
HETATM   68  H25 UNL     1       5.189   0.448  -2.440  1.00  0.00           H  
HETATM   69  H26 UNL     1       6.729  -1.382  -1.592  1.00  0.00           H  
HETATM   70  H27 UNL     1       7.287   0.279  -1.203  1.00  0.00           H  
HETATM   71  H28 UNL     1       5.295  -3.066  -1.430  1.00  0.00           H  
HETATM   72  H29 UNL     1       4.952  -3.014   0.361  1.00  0.00           H  
HETATM   73  H30 UNL     1       3.937  -3.993  -0.795  1.00  0.00           H  
CONECT    1    2    2   44   45
CONECT    2    3   46
CONECT    3    4    4    8
CONECT    4    5    6
CONECT    5   47   48   49
CONECT    6    7    7   30
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   50
CONECT   10   11   11   20
CONECT   11   12   13
CONECT   12   51   52   53
CONECT   13   14   19   19
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   17   18
CONECT   19   20   35
CONECT   20   21
CONECT   21   22
CONECT   22   23   29
CONECT   23   24   31   31
CONECT   24   25   26   26
CONECT   25   58   59   60
CONECT   26   27   29
CONECT   27   28   28   61
CONECT   28   62   63
CONECT   29   30   30
CONECT   30   64
CONECT   31   32   65
CONECT   32   33   33   42
CONECT   33   34
CONECT   34   35   35   36
CONECT   35   66
CONECT   36   37   42   42
CONECT   37   38   67   68
CONECT   38   39   69   70
CONECT   39   40   40   41
CONECT   42   43
CONECT   43   71   72   73
END

HMDB0304418
     RDKit          3D
Mg-protoporphyrin
 73 78  0  0  0  0  0  0  0  0999 V2000
   -5.6163    3.7177    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7596    2.4231    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833    1.3938    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9889    0.0577    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947   -0.5550    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7784   -0.6278   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    0.2320   -0.4336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127    1.5146   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    2.5311   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    2.4704   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    3.5912   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309    4.9502    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    3.3034   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    4.2469   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    4.3987    1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870    3.1333    1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959    2.1479    1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    2.9192    2.6212 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.9742    1.9553   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    1.4998   -1.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -0.4303   -1.6247 Mg  0  0  0  0  0  2  0  0  0  0  0  0
   -0.9954   -2.1451   -0.4975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -3.0254   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -4.0505    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -5.2351    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -3.7570    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149   -4.5913    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -4.9713    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -2.5669   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4108   -2.0513   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -3.1175   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -1.9920   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -0.8800   -0.7890 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.0643   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    1.3068   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091   -0.6424   -1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    0.0934   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -0.4991   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -0.7590    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5848   -1.2493    0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -0.4338    1.2614 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.5918   -1.8726   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5405   -3.0469   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553    4.2521    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5329    4.2957    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7509    2.0350    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1485   -0.0567    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281   -0.3331    1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2918   -1.6260    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    3.4317   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    4.9154    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    5.1097   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053    5.7117   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    3.8269   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    5.2582   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    5.1112    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    4.7699    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -6.0117    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524   -5.5458    2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477   -4.8066    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -4.9083    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -5.6044    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -4.7748    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -2.6685   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -4.0745   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    1.8787   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    1.0911   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    0.4476   -2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -1.3815   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    0.2793   -1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954   -3.0661   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518   -3.0140    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -3.9934   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  3
 26 29  1  0
 29 30  2  0
 23 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 36 42  2  0
 42 43  1  0
  8  3  1  0
 20 10  1  0
 29 22  1  0
 42 32  1  0
 30  6  1  0
 35 19  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  9 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 30 64  1  0
 31 65  1  0
 35 66  1  0
 37 67  1  0
 37 68  1  0
 38 69  1  0
 38 70  1  0
 43 71  1  0
 43 72  1  0
 43 73  1  0
M  CHG  2  18  -1  41  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
MgProto	HMDB
Divinyl-MG-protoporphyrin	HMDB
MG Protoporphyrin	HMDB
Magnesium protoporphyrin	HMDB

Chemical Formula

C₃₄H₃₀MgN₄O₄

Average Molecular Weight

582.944

Monoisotopic Molecular Weight

582.21284432

IUPAC Name

3-[5-(2-carboxylatoethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-9-yl]propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=C(CCC([O-])=O)C2=CC3=C(CCC([O-])=O)C(C)=C4C=C5N=C(C=C6N([Mg]N34)C(=CC1=N2)C(C)=C6C=C)C(C)=C5C=C

InChI Identifier

InChI=1S/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-4

InChI Key

REJJDEGSUOCEEW-UHFFFAOYSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as metalloporphyrins. These are polycyclic compounds containing a porphyrin moiety and a metal atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Metallotetrapyrroles

Direct Parent

Metalloporphyrins

Alternative Parents

Substituents

Metalloporphyrin
Porphyrin
Dicarboxylic acid or derivatives
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Carboxylic acid salt
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organic salt
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304418)

Herbs and Spices (FooDB: FOOD00866)

Nut

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

Fruit

Pome

Drupe

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

Tropical fruit

Berry

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

Other fruit

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

Citrus

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

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

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

Mushroom

Tuber

Onion-family vegetable

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

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

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

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.23	ALOGPS
logP	7.07	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	2.98	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	115.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	186.71 m³·mol⁻¹	ChemAxon
Polarizability	66.23 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	236.484	32859911
AllCCS	[M+H-H2O]+	234.957	32859911
AllCCS	[M+Na]+	238.27	32859911
AllCCS	[M+NH4]+	237.875	32859911
AllCCS	[M-H]-	231.844	32859911
AllCCS	[M+Na-2H]-	233.413	32859911
AllCCS	[M+HCOO]-	235.295	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031003

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90657481

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Mg-protoporphyrin (HMDB0304418)

MOL for HMDB0304418 (Mg-protoporphyrin)

3D MOL for HMDB0304418 (Mg-protoporphyrin)

3D SDF for HMDB0304418 (Mg-protoporphyrin)

3D-SDF for HMDB0304418 (Mg-protoporphyrin)

PDB for HMDB0304418 (Mg-protoporphyrin)

3D PDB for HMDB0304418 (Mg-protoporphyrin)

SMILES for HMDB0304418 (Mg-protoporphyrin)

INCHI for HMDB0304418 (Mg-protoporphyrin)

Structure for HMDB0304418 (Mg-protoporphyrin)

3D Structure for HMDB0304418 (Mg-protoporphyrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices