MiMeDB: Showing metabocard for Protoheme IX (MMDBc0033200)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:38:48 UTC

Update Date

2024-04-20 06:14:59 UTC

Metabolite ID

MMDBc0033200

Metabolite Identification

Common Name

Protoheme IX

Description

Heme is the color-furnishing portion of hemoglobin. It is found free in tissues and as the prosthetic group in many hemeproteins. A heme or haem is a prosthetic group that consists of an iron atom contained in the center of a large heterocyclic organic ring called a porphyrin. Not all porphyrins contain iron, but a substantial fraction of porphyrin-containing metalloproteins have heme as their prosthetic subunit; these are known as hemoproteins.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222492D          

 43 48  0  0  0  0            999 V2000
   -0.9760   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -5.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -4.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095   -1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -2.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -3.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35  9  1  4  0  0  0
 34 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 13 38  1  0  0  0  0
 19 38  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 39 42  2  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END


  Mrv0541 02241222492D          

 43 48  0  0  0  0            999 V2000
   -0.9760   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311   -4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -5.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -4.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095   -1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -2.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179   -2.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -3.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35  9  1  4  0  0  0
 34 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 13 38  1  0  0  0  0
 19 38  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 39 42  2  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033200

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C(CCC(O)=O)C2=N\C1=C/C1=C(C)C(C=C)=C3\C=C4/N=C(C=C5N([Fe]N13)C(=C2)C(CCC(O)=O)=C5C)C(C=C)=C4C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.Fe/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-2/b25-13-,26-13-,27-14-,28-15?,29-14-,30-15?,31-16?,32-16?;

> <INCHI_KEY>
KABFMIBPWCXCRK-JXVNNAFUSA-L

> <FORMULA>
C34H32FeN4O4

> <MOLECULAR_WEIGHT>
616.487

> <EXACT_MASS>
616.177297665

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
67.51726584040702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
8.067757694939885

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.224056667739481

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6557588220715034

> <JCHEM_PKA_STRONGEST_BASIC>
2.8450848259624517

> <JCHEM_POLAR_SURFACE_AREA>
110.24000000000001

> <JCHEM_REFRACTIVITY>
165.0326

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.24e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.822  -6.251   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.837  -5.067   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.699  -5.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.521  -6.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.805  -7.833   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.627  -9.135   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.910 -10.498   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.165  -9.074   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.270  -3.737   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.085  -2.753   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.217  -3.575   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.967  -2.603   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.737  -1.270   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.168  -0.699   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.470  -1.521   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.067   0.837   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.251   1.822   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.991   3.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.575   1.217   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.603   2.967   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.270   3.737   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.085   2.753   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.217   3.575   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.967   2.603   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.737   1.270   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.168   0.699   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.470   1.521   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.067  -0.837   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.251  -1.822   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.991  -3.340   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.175  -4.324   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.620  -3.791   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.915  -5.842   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.575  -1.217   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.603  -2.967   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.753   0.085   0.000  0.00  0.00           N+0
HETATM   37 Fe   UNK     0       0.000   0.000   0.000  0.00  0.00          Fe+0
HETATM   38  N   UNK     0      -2.753  -0.085   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       0.837   5.067   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.822   6.251   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.289   7.696   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.699   5.168   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.521   6.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10   35                                                  
CONECT   10    9   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   38                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   42                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   36                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28   35   36                                                  
CONECT   35   34    9                                                       
CONECT   36   34   25   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   13   19                                                  
CONECT   39   23   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   21   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

Synonyms

Not Available

Molecular Formula

C₃₄H₃₂FeN₄O₄

Average Mass

616.487

Monoisotopic Mass

616.177297665

IUPAC Name

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

Traditional Name

CAS Registry Number

14875-96-8

SMILES

CC1=C(CCC(O)=O)C2=N\C1=C/C1=C(C)C(C=C)=C3\C=C4/N=C(C=C5N([Fe]N13)C(=C2)C(CCC(O)=O)=C5C)C(C=C)=C4C

InChI Identifier

InChI=1S/C34H34N4O4.Fe/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-2/b25-13-,26-13-,27-14-,28-15?,29-14-,30-15?,31-16?,32-16?;

InChI Key

KABFMIBPWCXCRK-JXVNNAFUSA-L

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.062 g/L	ALOGPS
logP	4.06	ALOGPS
logP	8.07	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	2.85	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.24 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.03 m³·mol⁻¹	ChemAxon
Polarizability	67.52 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-066r-0000095000-501c4a776d38d61ab89a	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gi4-0000092000-31aae4730bdb8c350db1	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01sa-6000590000-d7d1dfc3c64946a1a5f7	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000049000-80d052f0bff948fb0434	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00r2-1000091000-06d9f6af8c6722e75f27	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kdi-1000090000-55b40ce160d0188375d3	2019-02-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Mitochondria

Biospecimen Locations

Epidermis
Placenta

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

Metabolic Reactions

Not Available

Health Effects and Bioactivity

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

Microbial Sources

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

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Epidermis	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

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

References

Synthesis Reference

Not Available

General References

Zhang JP, Normark S: Induction of gene expression in Escherichia coli after pilus-mediated adherence. Science. 1996 Aug 30;273(5279):1234-6. doi: 10.1126/science.273.5279.1234. [PubMed:8703059 ]
Taylor TD, Litt M, Kramer P, Pandolfo M, Angelini L, Nardocci N, Davis S, Pineda M, Hattori H, Flett PJ, Cilio MR, Bertini E, Hayflick SJ: Homozygosity mapping of Hallervorden-Spatz syndrome to chromosome 20p12.3-p13. Nat Genet. 1996 Dec;14(4):479-81. doi: 10.1038/ng1296-479. [PubMed:8944032 ]
Kuhnel A, Gross U, Doss MO: Hereditary coproporphyria in Germany: clinical-biochemical studies in 53 patients. Clin Biochem. 2000 Aug;33(6):465-73. doi: 10.1016/s0009-9120(00)00159-4. [PubMed:11074238 ]
Walczyk T, von Blanckenburg F: Natural iron isotope variations in human blood. Science. 2002 Mar 15;295(5562):2065-6. doi: 10.1126/science.1069389. [PubMed:11896276 ]
Allhorn M, Lundqvist K, Schmidtchen A, Akerstrom B: Heme-scavenging role of alpha1-microglobulin in chronic ulcers. J Invest Dermatol. 2003 Sep;121(3):640-6. doi: 10.1046/j.1523-1747.2003.12409.x. [PubMed:12925227 ]
Park KK, Park JH, Jung YJ, Chung WY: Inhibitory effects of chlorophyllin, hemin and tetrakis(4-benzoic acid)porphyrin on oxidative DNA damage and mouse skin inflammation induced by 12-O-tetradecanoylphorbol-13-acetate as a possible anti-tumor promoting mechanism. Mutat Res. 2003 Dec 9;542(1-2):89-97. doi: 10.1016/j.mrgentox.2003.09.001. [PubMed:14644357 ]
Ono F, Sharma BK, Smith CC, Burnett JW, Aurelian L: CD34+ cells in the peripheral blood transport herpes simplex virus DNA fragments to the skin of patients with erythema multiforme (HAEM). J Invest Dermatol. 2005 Jun;124(6):1215-24. doi: 10.1111/j.0022-202X.2005.23712.x. [PubMed:15955097 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Protoheme IX (MMDBc0033200)

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