MiMeDB: Showing metabocard for Mg-protoporphyrin IX (MMDBc0054561)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:17:49 UTC

Update Date

2025-10-07 16:08:34 UTC

Metabolite ID

MMDBc0054561

Metabolite Identification

Common Name

Mg-protoporphyrin IX

Description

Mg-protoporphyrin IX is a tetrapyrrole compound belonging to the class of porphyrins. Its chemical structure consists of a porphyrin ring coordinated with a magnesium ion, which is critical for its role in various biochemical pathways, particularly in chlorophyll biosynthesis. Mg-protoporphyrin IX serves as an intermediate in the synthesis of chlorophyll, transitioning from protoporphyrin IX to protochlorophyllide, a step that can be hindered in certain conditions, leading to chlorophyll-deficient phenotypes (PMID:38838570 ). The regulation of Mg-protoporphyrin IX, along with other precursors like 5-aminolevulinic acid and porphobilinogen, is influenced by various genetic factors, as seen in studies involving CcGLK transcription factors (PMID:38611466 ). Furthermore, environmental factors such as herbicide application can significantly affect its levels, as demonstrated by the reduction of chlorophyll synthesis precursors, including Mg-protoporphyrin IX, in treated foxtail millet (PMID:40284098 ). The balance of Mg-protoporphyrin IX and its precursors is crucial for maintaining chlorophyll production, with implications for plant health and photosynthesis efficiency (PMID:40598761 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1572004271601342D          

 43 46  0  0  0  0            999 V2000
   -3.1422   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -3.2792    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2554    3.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5661   -4.0502    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  2  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  2  0  0  0  0
 28 15  2  0  0  0  0
 28 20  1  0  0  0  0
 29 14  2  0  0  0  0
 29 21  1  0  0  0  0
 30 15  1  0  0  0  0
 30 22  2  0  0  0  0
 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 32 16  1  0  0  0  0
 32 24  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 27  1  0  0  0  0
 36 30  1  0  0  0  0
 37 26  2  0  0  0  0
 37 31  1  0  0  0  0
 38 28  1  0  0  0  0
 38 32  2  0  0  0  0
 39 33  2  0  0  0  0
 40 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
M  CHG  5  35  -1  36  -1  40  -1  42  -1  43   2
M  END


  Mrv1572004271601342D          

 43 46  0  0  0  0            999 V2000
   -3.1422   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -3.2792    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2554    3.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5661   -4.0502    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  2  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  2  0  0  0  0
 28 15  2  0  0  0  0
 28 20  1  0  0  0  0
 29 14  2  0  0  0  0
 29 21  1  0  0  0  0
 30 15  1  0  0  0  0
 30 22  2  0  0  0  0
 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 32 16  1  0  0  0  0
 32 24  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 27  1  0  0  0  0
 36 30  1  0  0  0  0
 37 26  2  0  0  0  0
 37 31  1  0  0  0  0
 38 28  1  0  0  0  0
 38 32  2  0  0  0  0
 39 33  2  0  0  0  0
 40 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
M  CHG  5  35  -1  36  -1  40  -1  42  -1  43   2
M  END
> <DATABASE_ID>
MMDBc0054561

> <DATABASE_NAME>
MIME

> <SMILES>
[Mg++].CC1=C(CCC([O-])=O)C2=N\C\1=C/C1=C(C=C)C(C)=C([N-]1)\C=C1/[N-]\C(=C/C3=N/C(=C\2)/C(CCC([O-])=O)=C3C)C(C)=C1C=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/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

> <INCHI_KEY>
REJJDEGSUOCEEW-RGGAHWMASA-J

> <FORMULA>
C34H30MgN4O4

> <MOLECULAR_WEIGHT>
582.944

> <EXACT_MASS>
582.21284432

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
64.3229185229259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion 5,9-bis(2-carboxylatoethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaene-21,22-diide

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
6.84957914632004

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9886961861201886

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.524440183182593

> <JCHEM_PKA_STRONGEST_BASIC>
4.943523995554632

> <JCHEM_POLAR_SURFACE_AREA>
131.82

> <JCHEM_REFRACTIVITY>
186.70680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion 5,9-bis(2-carboxylatoethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaene-21,22-diide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-16         0                                  
HETATM    1  C   UNK     0      -5.865  -4.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.819   6.257   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.977  -5.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.995   5.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.358  -2.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.310   3.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.906  -4.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.866   4.494   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.427  -4.682   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.388   4.731   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N-1
HETATM   36  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N-1
HETATM   37  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       8.399  -3.488   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.975  -6.121   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0       7.943   6.167   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.354   3.531   0.000  0.00  0.00           O-1
HETATM   43 Mg   UNK     0       8.523  -7.560   0.000  0.00  0.00          Mg+2
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7    1   21                                                       
CONECT    8    2   22                                                       
CONECT    9   11   23                                                       
CONECT   10   12   24                                                       
CONECT   11    9   33                                                       
CONECT   12   10   34                                                       
CONECT   13   25   26                                                       
CONECT   14   27   29                                                       
CONECT   15   28   30                                                       
CONECT   16   31   32                                                       
CONECT   17    3   21   25                                                  
CONECT   18    4   22   27                                                  
CONECT   19    5   23   26                                                  
CONECT   20    6   24   28                                                  
CONECT   21    7   17   29                                                  
CONECT   22    8   18   30                                                  
CONECT   23    9   19   31                                                  
CONECT   24   10   20   32                                                  
CONECT   25   13   17   35                                                  
CONECT   26   13   19   37                                                  
CONECT   27   14   18   36                                                  
CONECT   28   15   20   38                                                  
CONECT   29   14   21   35                                                  
CONECT   30   15   22   36                                                  
CONECT   31   16   23   37                                                  
CONECT   32   16   24   38                                                  
CONECT   33   11   39   40                                                  
CONECT   34   12   41   42                                                  
CONECT   35   25   29                                                       
CONECT   36   27   30                                                       
CONECT   37   26   31                                                       
CONECT   38   28   32                                                       
CONECT   39   33                                                            
CONECT   40   33                                                            
CONECT   41   34                                                            
CONECT   42   34                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

Synonyms

Value	Source
MG-Protoporphyrin IX	MetaCyc
Magnesium protoporphyrin	MetaCyc
MgP	MetaCyc

Molecular Formula

C₃₄H₃₀MgN₄O₄

Average Mass

582.944

Monoisotopic Mass

582.21284432

IUPAC Name

magnesium(2+) ion 5,9-bis(2-carboxylatoethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaene-21,22-diide

Traditional Name

CAS Registry Number

Not Available

SMILES

[Mg++].CC1=C(CCC([O-])=O)C2=N\C\1=C/C1=C(C=C)C(C)=C([N-]1)\C=C1/[N-]\C(=C/C3=N/C(=C\2)/C(CCC([O-])=O)=C3C)C(C)=C1C=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/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

InChI Key

REJJDEGSUOCEEW-RGGAHWMASA-J

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	4.62	ALOGPS
logP	6.85	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	131.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	186.71 m³·mol⁻¹	ChemAxon
Polarizability	64.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	238.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	38.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	657.3
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	989.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	904.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	297.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	3701.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	100.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	419.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	603.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	347.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	176.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	255.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	10.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	287.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	204.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	488.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	2014.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1814.8

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites
Bacteria/Eubacteria	Proteobacteria	3	Human
Bacteria/Eubacteria	Chlorobi	2
Bacteria	Firmicutes	1
Bacteria	Proteobacteria	1	Human
Bacteria/Eubacteria	Cyanobacteria	2
Bacteria	nah	2

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Mg-protoporphyrin IX (MMDBc0054561)

MOL for #<Metabolite:0x00007f9af0bfe8b0>

3D MOL for #<Metabolite:0x00007f9af0bfe8b0>

3D SDF for #<Metabolite:0x00007f9af0bfe8b0>

3D-SDF for #<Metabolite:0x00007f9af0bfe8b0>

PDB for #<Metabolite:0x00007f9af0bfe8b0>

3D PDB for #<Metabolite:0x00007f9af0bfe8b0>

SMILES for #<Metabolite:0x00007f9af0bfe8b0>

INCHI for #<Metabolite:0x00007f9af0bfe8b0>

Structure for #<Metabolite:0x00007f9af0bfe8b0>

3D Structure for #<Metabolite:0x00007f9af0bfe8b0>