MiMeDB: Showing metabocard for ferroheme b (MMDBc0032172)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 02:05:27 UTC

Update Date

2022-08-31 18:31:16 UTC

Metabolite ID

MMDBc0032172

Metabolite Identification

Common Name

ferroheme b

Description

Ferroheme b or heme B (also known as protoheme IX) is the most abundant heme in nature. E. coli is known to produce 4 different hemes: protoheme IX (heme B), heme C, heme D, and siroheme. 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. Generally, heme B is attached to the surrounding protein matrix (known as the apoprotein) through a single coordination bond between the heme iron and an amino-acid side-chain. When oxygen is bound the iron becomes hexacoordinated. Since the iron in heme B containing proteins is bound to the four nitrogens of the porphyrin (forming a plane) and a single electron donating atom of the protein, the iron is often in a pentacoordinate state.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533006041512072D          

 43 46  0  0  0  0            999 V2000
   -4.7636   -2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    3.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -2.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -2.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    2.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167    2.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -1.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453    1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -0.9220    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5140    0.8342    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    0.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -1.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -3.3155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6339    3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    1.8554    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7636   -0.0163    0.0000 Fe  0  0  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  4  35  -1  36  -1  40  -1  42  -1
M  END


  Mrv1533006041512072D          

 43 46  0  0  0  0            999 V2000
   -4.7636   -2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    3.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -2.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -2.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    2.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167    2.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -1.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453    1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -0.9220    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5140    0.8342    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    0.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -1.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -3.3155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6339    3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    1.8554    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7636   -0.0163    0.0000 Fe  0  0  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  4  35  -1  36  -1  40  -1  42  -1
M  END
> <DATABASE_ID>
MMDBc0032172

> <DATABASE_NAME>
MIME

> <SMILES>
[Fe].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.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);/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

> <INCHI_KEY>
RNQMHXMGXVQRMV-RGGAHWMASA-J

> <FORMULA>
C34H30FeN4O4

> <MOLECULAR_WEIGHT>
614.485

> <EXACT_MASS>
614.163836

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
64.3229185229259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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 iron

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
6.84957914632004

> <ALOGPS_LOGS>
-4.07

> <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>
5.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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 iron

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  C   UNK     0      -8.892  -4.593   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.845   6.189   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.003  -5.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.356   2.810   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.053  -5.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.052   5.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.358  -3.148   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.022   5.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.331  -3.066   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.284   2.990   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.880  -4.505   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.839   4.426   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.006  -3.893   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.864  -0.156   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.018   3.758   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.786  -0.034   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.793  -3.918   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.833   2.577   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.218  -3.869   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.285   3.782   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.840  -2.888   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.750   3.680   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.811  -2.821   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.762   2.753   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.379  -3.140   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.700  -3.171   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.166   1.271   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.700   3.059   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.142  -1.461   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.378   3.036   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.087  -1.352   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.009   1.325   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.400  -4.750   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.361   4.663   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -4.610  -1.721   0.000  0.00  0.00           N-1
HETATM   36  N   UNK     0      -4.693   1.557   0.000  0.00  0.00           N-1
HETATM   37  N   UNK     0      -1.440  -1.693   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      -1.413   1.531   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       5.372  -3.555   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.948  -6.189   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0       4.917   6.099   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.327   3.463   0.000  0.00  0.00           O-1
HETATM   43 Fe   UNK     0       8.892  -0.030   0.000  0.00  0.00          Fe+0
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

Not Available

Molecular Formula

C₃₄H₃₀FeN₄O₄

Average Mass

614.485

Monoisotopic Mass

614.163836

IUPAC Name

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 iron

Traditional Name

CAS Registry Number

Not Available

SMILES

[Fe].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.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);/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

InChI Key

RNQMHXMGXVQRMV-RGGAHWMASA-J

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.053 g/L	ALOGPS
logP	4.05	ALOGPS
logP	6.85	ChemAxon
logS	-4.1	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	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-0965983505b13997f5d8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000009000-0965983505b13997f5d8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000009000-0965983505b13997f5d8	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000009000-c2a4b379666e8bdcbddf	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000009000-c2a4b379666e8bdcbddf	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0000009000-c2a4b379666e8bdcbddf	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

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

Metabolic Reactions

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	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown
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

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

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for ferroheme b (MMDBc0032172)

MOL for #<Metabolite:0x00007fece90d65f0>

3D MOL for #<Metabolite:0x00007fece90d65f0>

3D SDF for #<Metabolite:0x00007fece90d65f0>

3D-SDF for #<Metabolite:0x00007fece90d65f0>

PDB for #<Metabolite:0x00007fece90d65f0>

3D PDB for #<Metabolite:0x00007fece90d65f0>

SMILES for #<Metabolite:0x00007fece90d65f0>

INCHI for #<Metabolite:0x00007fece90d65f0>

Structure for #<Metabolite:0x00007fece90d65f0>

3D Structure for #<Metabolite:0x00007fece90d65f0>