NP-MRD: Showing NP-Card for Heme O (NP0086715)

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Record Information

Version

2.0

Created at

2022-05-11 16:28:59 UTC

Updated at

2022-05-11 16:28:59 UTC

NP-MRD ID

NP0086715

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Heme O

Description

Heme O belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. Heme O is a moderately basic compound (based on its pKa). Heme O exists in all living species, ranging from bacteria to humans. In humans, heme O is involved in the metabolic disorder called congenital erythropoietic porphyria (cep) or gunther disease pathway. Heme O, found in the bacterium Escherichia coli, functions in a similar manner to heme A in mammalian oxygen reduction. The isoprenoid chain at position 2 is the same. Heme O (or haem O) differs from the closely related heme A by having a methyl group at ring position 8 instead of the formyl group.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231218572D          

 59 64  0  0  0  0            999 V2000
    9.7846  -13.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3457  -13.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1033  -13.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9796  -12.5331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1585  -12.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3687   -9.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883  -10.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1457  -10.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349  -10.7768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037   -9.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7717  -11.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8573  -10.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2961   -9.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5383   -9.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6918  -10.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4540  -10.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8323   -9.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3319  -13.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8833  -13.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4958  -12.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6776  -12.5183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5381  -13.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8388  -13.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8703  -11.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2229   -8.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728  -10.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4568  -10.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413  -10.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4212   -8.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1899   -8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6724  -10.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6978  -13.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9915  -14.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8060  -14.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0998  -14.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9142  -15.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2079  -15.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253  -11.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419   -9.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714  -13.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854  -14.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8723  -14.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863  -14.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451  -13.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2186  -12.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4350  -14.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0224  -15.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3162  -16.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1307  -16.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4244  -17.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2388  -17.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5326  -18.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6515  -16.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3471  -18.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8679  -18.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6408  -19.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2330  -14.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4772  -14.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6985  -11.5836    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5 11  2  0  0  0  0
  3 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 17  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 16 24  1  0  0  0  0
 14 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  2  0  0  0  0
 12 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 28 38  2  0  0  0  0
 28 39  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 32 45  1  0  0  0  0
 36 46  1  0  0  0  0
 37 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 53  1  0  0  0  0
 52 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  2 57  1  0  0  0  0
 18 58  1  0  0  0  0
  9 59  1  0  0  0  0
 59 21  1  0  0  0  0
M  END

     RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02231218572D          

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M  END
> <DATABASE_ID>
NP0086715

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)C1=C(C)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C5/C=C6\N=C(\C=C\1/N\2[Fe]N45)C(C)=C6C=C)/C(CCC(O)=O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;

> <INCHI_KEY>
FISPASSVCDRERW-KVGORYHISA-L

> <FORMULA>
C49H58FeN4O5

> <MOLECULAR_WEIGHT>
838.854

> <EXACT_MASS>
838.375663119

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
96.53235600362063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(11Z,16Z)-20-(2-carboxyethyl)-15-ethenyl-10-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
11.255499194980327

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.219636877692448

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6516039731931675

> <JCHEM_PKA_STRONGEST_BASIC>
2.8440550275880407

> <JCHEM_POLAR_SURFACE_AREA>
130.47

> <JCHEM_REFRACTIVITY>
237.91180000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(11Z,16Z)-20-(2-carboxyethyl)-15-ethenyl-10-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      18.265 -24.562   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.312 -25.592   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.726 -24.814   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      20.495 -23.395   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      18.963 -23.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.355 -17.994   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.271 -19.097   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.939 -20.403   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      20.412 -20.117   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      20.727 -18.638   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.241 -21.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.867 -18.921   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.819 -17.892   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.405 -18.615   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      23.691 -20.143   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      25.114 -20.349   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.087 -17.916   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.886 -25.543   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.915 -24.496   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.192 -23.026   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      23.665 -23.367   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      23.404 -24.846   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.099 -25.567   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.891 -21.708   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.083 -16.479   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.749 -18.863   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.786 -20.065   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.264 -19.832   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.053 -16.370   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.488 -15.811   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.388 -18.684   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.436 -24.740   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.984 -26.179   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.505 -26.424   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.053 -27.863   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.573 -28.108   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.121 -29.547   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.301 -21.033   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.705 -18.397   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.747 -24.822   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.213 -26.267   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.695 -26.527   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.161 -27.971   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.711 -25.342   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      28.408 -23.546   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      32.545 -26.914   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.642 -29.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.190 -31.231   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.711 -31.476   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      36.259 -32.915   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.779 -33.160   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.328 -34.599   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      36.683 -30.281   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      39.848 -34.844   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      40.820 -33.649   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      40.396 -36.283   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.102 -27.117   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.157 -27.059   0.000  0.00  0.00           C+0
HETATM   59 Fe   UNK     0      21.837 -21.623   0.000  0.00  0.00          Fe+0
CONECT    1    2    5   40                                                  
CONECT    2    1    3   57                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1   11                                                  
CONECT    6    7   10   25                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   59                                                  
CONECT   10    9    6   17                                                  
CONECT   11    5    8                                                       
CONECT   12   13   16   31                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12   24                                                  
CONECT   17   10   14                                                       
CONECT   18   19   22   58                                                  
CONECT   19   18   20   32                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   59                                                  
CONECT   22   21   18   23                                                  
CONECT   23    3   22                                                       
CONECT   24   16   20                                                       
CONECT   25    6                                                            
CONECT   26    7   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   38   39                                                  
CONECT   29   13   30                                                       
CONECT   30   29                                                            
CONECT   31   12                                                            
CONECT   32   19   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   46                                                  
CONECT   37   36   47                                                       
CONECT   38   28                                                            
CONECT   39   28                                                            
CONECT   40    1   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   32                                                            
CONECT   46   36                                                            
CONECT   47   37   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   54                                                       
CONECT   53   49                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57    2                                                            
CONECT   58   18                                                            
CONECT   59    9   21                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₅₈FeN₄O₅

Average Mass

838.8540 Da

Monoisotopic Mass

838.37566 Da

IUPAC Name

3-[(11Z,16Z)-20-(2-carboxyethyl)-15-ethenyl-10-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)C1=C(C)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C5/C=C6\N=C(\C=C\1/N\2[Fe]N45)C(C)=C6C=C)/C(CCC(O)=O)=C3C

InChI Identifier

InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;

InChI Key

FISPASSVCDRERW-KVGORYHISA-L

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.21	ALOGPS
logP	11.26	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	2.84	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.47 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	237.91 m³·mol⁻¹	ChemAxon
Polarizability	96.53 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