MiMeDB: Showing metabocard for Porphobilinogen (MMDBc0029486)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:24:15 UTC

Update Date

2024-10-13 10:34:31 UTC

Metabolite ID

MMDBc0029486

Metabolite Identification

Common Name

Porphobilinogen

Description

Porphobilinogen is a pyrrole involved in porphyrin metabolism. -- Wikipedia ; It consists of a pyrrole ring with acetyl, propionyl, and aminomethyl side chains; It is a key monopyrrolic intermediate in porphyrin, chlorophyll and vitamin B12 biosynthesis. Porphobilinogen is generated by the enzyme ALA dehydratase by combining two molecules of dALA together, and converted into hydroxymethyl bilane by the enzyme porphobilinogen deaminase. 4 molecules of porphobilinogen are condensed to form one molecule of uroporphyrinogen I, which is then converted successively to coproporphyrinogen I, protoporphyrin IX, and heme.

Structure

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

HMDB0000245
     RDKit          3D
Porphobilinogen
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9164   -1.4425    0.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -1.2230   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -1.2023    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -2.1037    0.6901 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -1.6640    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -0.4106    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.4735    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -0.1118    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    0.6146   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    1.0909   -1.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    0.7384   -0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.0986   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848    1.1685   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    1.6673    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    1.0868    1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    2.8498    0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330   -2.2451    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182   -0.5724    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -0.6435   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -2.3337   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634   -3.0782    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498   -2.1771    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.4210    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    0.7737   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    0.0627    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -1.1635    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    1.6289    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    1.9669   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    1.2510   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    3.6757   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12  3  2  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 16 30  1  0
M  END


  Mrv1652309032023582D          

 16 16  0  0  0  0            999 V2000
 9998.5088 9999.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7953 9999.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0801 9999.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.795310000.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7728 9999.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4898 9999.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2048 9999.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9198 9999.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2048 9998.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.273010000.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.273010001.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.653110000.9003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.985710000.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2406 9999.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0656 9999.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.320510000.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
  1 14  1  0  0  0  0
 15  5  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029486

> <DATABASE_NAME>
MIME

> <SMILES>
NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
QSHWIQZFGQKFMA-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O4

> <MOLECULAR_WEIGHT>
226.2292

> <EXACT_MASS>
226.095356946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.557878019255046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-2.6797758986088773

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.3999884503565605

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6647253376201103

> <JCHEM_PKA_STRONGEST_BASIC>
8.782950994059014

> <JCHEM_POLAR_SURFACE_AREA>
116.41

> <JCHEM_REFRACTIVITY>
56.3839

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
porphobilinogen

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000245
     RDKit          3D
Porphobilinogen
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9164   -1.4425    0.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -1.2230   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -1.2023    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -2.1037    0.6901 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -1.6640    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -0.4106    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.4735    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -0.1118    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    0.6146   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    1.0909   -1.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    0.7384   -0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.0986   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848    1.1685   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    1.6673    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    1.0868    1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    2.8498    0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330   -2.2451    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182   -0.5724    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -0.6435   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -2.3337   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634   -3.0782    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498   -2.1771    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.4210    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    0.7737   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    0.0627    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -1.1635    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    1.6289    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    1.9669   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    1.2510   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    3.6757   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12  3  2  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  C   UNK     0    8663.8838665.211   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8662.5518665.984   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8661.2168665.211   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8662.5518667.525   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8668.1098665.211   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8669.4488665.984   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8670.7828665.211   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8672.1178665.984   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8670.7828663.669   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8663.4438668.196   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0    8663.4438669.739   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0    8666.0198668.347   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    8664.7738667.442   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.2498665.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.7898665.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8667.2658667.442   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    6   15                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   11   13                                                       
CONECT   11   10                                                            
CONECT   12   13   16                                                       
CONECT   13   14   12   10                                                  
CONECT   14   13   15    1                                                  
CONECT   15   14   16    5                                                  
CONECT   16   15   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0000245
HETATM    1  N1  UNL     1      -3.916  -1.443   0.245  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.795  -1.223  -0.529  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.407  -1.202   0.117  1.00  0.00           C  
HETATM    4  N2  UNL     1      -0.695  -2.104   0.690  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.600  -1.664   0.859  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.688  -0.411   0.350  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.862   0.474   0.034  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.179  -0.112   0.423  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.216   0.615  -0.432  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.795   1.091  -1.536  1.00  0.00           O  
HETATM   11  O2  UNL     1       5.496   0.738  -0.078  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.552  -0.099  -0.104  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.085   1.169  -0.604  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.080   1.667   0.454  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.339   1.087   1.513  1.00  0.00           O  
HETATM   16  O4  UNL     1      -2.718   2.850   0.245  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.533  -2.245   0.142  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.618  -0.572   0.020  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.822  -0.643  -1.469  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.656  -2.334  -1.094  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.963  -3.078   1.003  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.450  -2.177   1.328  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.648   1.421   0.627  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.830   0.774  -1.020  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.451   0.063   1.522  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.241  -1.163   0.219  1.00  0.00           H  
HETATM   27  H11 UNL     1       5.986   1.629   0.117  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.255   1.967  -0.559  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.522   1.251  -1.572  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.486   3.676  -0.178  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   19   20
CONECT    3    4   12   12
CONECT    4    5   21
CONECT    5    6    6   22
CONECT    6    7   12
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   10   11
CONECT   11   27
CONECT   12   13
CONECT   13   14   28   29
CONECT   14   15   15   16
CONECT   16   30
END

HMDB0000245
     RDKit          3D
Porphobilinogen
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9164   -1.4425    0.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -1.2230   -0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -1.2023    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -2.1037    0.6901 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -1.6640    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -0.4106    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.4735    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -0.1118    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    0.6146   -0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    1.0909   -1.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    0.7384   -0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.0986   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848    1.1685   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    1.6673    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    1.0868    1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    2.8498    0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330   -2.2451    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182   -0.5724    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219   -0.6435   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -2.3337   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634   -3.0782    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498   -2.1771    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.4210    0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    0.7737   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    0.0627    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -1.1635    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    1.6289    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    1.9669   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    1.2510   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    3.6757   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12  3  2  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 16 30  1  0
M  END

Synonyms

Value	Source
5-(Aminomethyl)-4-(carboxymethyl)-pyrrole-3-propionate	HMDB
5-(Aminomethyl)-4-(carboxymethyl)-pyrrole-3-propionic acid	HMDB
PBG	HMDB
Porphobilinogen	HMDB

Molecular Formula

C₁₀H₁₄N₂O₄

Average Mass

226.2292

Monoisotopic Mass

226.095356946

IUPAC Name

3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

Traditional Name

porphobilinogen

CAS Registry Number

487-90-1

SMILES

NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1

InChI Identifier

InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)

InChI Key

QSHWIQZFGQKFMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Dicarboxylic acid or derivatives
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Amino acid
Amino acid or derivatives
Carboxylic acid derivative
Azacycle
Carboxylic acid
Organoheterocyclic compound
Organopnictogen compound
Primary amine
Organooxygen compound
Primary aliphatic amine
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

dicarboxylic acid (CHEBI:17381 )
pyrroles (CHEBI:17381 )
aralkylamino compound (CHEBI:17381 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.72 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	8.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.41 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	56.38 m³·mol⁻¹	ChemAxon
Polarizability	22.56 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-001j-1923000000-70c31b91868484322655	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-001j-1923000000-70c31b91868484322655	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-3920000000-d4006159f28f6672d3a5	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0080-9071000000-ad88926555e7416fedb3	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0a4i-0090000000-912aa953bdd13d6d18ca	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00dl-1900000000-8a87960bb63c4915db22	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-006x-9500000000-c934217374e64d6edee3	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0udi-1910000000-4a59655d524261d288a0	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, negative	splash10-0a4i-9000000000-5a7fed67c4a8909b6d89	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, negative	splash10-00xr-0910000000-79d39f97cef0385e0978	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, negative	splash10-0fb9-0790000000-a3976589df77175b4e7b	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, negative	splash10-0fb9-0890000000-8659c76eb4cd3bbc050a	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, negative	splash10-0ui0-0970000000-ace836f5bc7c40d838f3	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, negative	splash10-0ufr-0970000000-34b54c13783e56f913ed	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 6V, negative	splash10-0udi-0920000000-ab742bdbcc6ad44ca7ad	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, negative	splash10-0udi-0900000000-d9086599996dff3ecc2b	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, negative	splash10-0udi-1900000000-ca027f0ab39ba0260c42	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, negative	splash10-0zfr-4900000000-c5f999c0aa9c0e985528	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 13V, negative	splash10-0a4i-9700000000-c39abc4f07f6ba584489	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, negative	splash10-0a4i-9400000000-6eece2186d7d8e426696	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 18V, negative	splash10-0a4i-9200000000-4b1d1515941d17b58cd8	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, negative	splash10-0udi-0900000000-4211fc4d53d78720f632	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 15V, negative	splash10-0a4i-0900000000-3b3b751b5b26d5ba4273	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-0980000000-423d28b762ba4c07586b	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-0910000000-31575764ba8bd8d50279	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-074r-0900000000-9d96bd59f1a4371a8df4	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-0790000000-2cc911a67c1aa8e35d99	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06ur-0940000000-2c3da60da6ab9523fbf3	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-4900000000-cf52dffb4284f9eeaa5d	2015-05-27	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Erythrocyte
Feces
Liver
Urine

Tissue Locations

Erythrocyte
Liver

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192026	Porphobilinogen deaminase	Unknown	P08397	Homo sapiens
MMDBp0192669	Delta-aminolevulinic acid dehydratase	Unknown	P13716	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0007465	Porphobilinogen	Hydroxymethylbilane	Not Available		VMH; KEGG	30371894
MMDBr0007536	5-Aminolevulinic acid	Porphobilinogen	Not Available		VMH; KEGG	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Acute intermittent porphyria	Increased	Association	Human Urine	HMDB	23908454
Porphyria	Increased	Association	Human Blood	HMDB	16497943

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	409	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Cattle ; Sheep ; Dog ; Lion ; Chicken ; American dog tick	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	330	Pig ; Human feces; Human ; Human urine; Human mucosa; Cattle ; Human stool; Human subgingival plaque; Human saliva; Catfish	Metabolic reconstruction
Bacteria	Actinobacteria	109	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human mucosa; Human saliva; Human supragingival plaque; Human subgingival plaque; Cattle	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	49	Human feces; Human ; Human gastric fluid; Human saliva; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	2	Human feces	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Archaea/Archaea	Crenarchaeota	17		Metabolic reconstruction
Bacteria	Aquificae	1
Archaea/Archaea	Euryarchaeota	13		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	10	Human feces; Human saliva	Unknown
Bacteria	Chlorobi	11
Bacteria	Chlamydiae	3	Human
Bacteria	Deinococcus-thermus	5
Bacteria	Cyanobacteria	21
Bacteria	Acidobacteria	1
Archaea/Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Chloroflexi	2
Bacteria	nah	1
Archaea	nah	1

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Laminaria	FooDB	Manually Annotated
Animal	Haliotis	FooDB	Manually Annotated
Animal	Strombidae	FooDB	Manually Annotated
Animal	Clupea harengus harengus	FooDB	Manually Annotated
Animal	Undaria pinnatifida	FooDB	Manually Annotated
Animal	Peprilus triacanthus	FooDB	Manually Annotated
Animal	Rhodophyta	FooDB	Manually Annotated
Animal	Myoxocephalus	FooDB	Manually Annotated
Animal	Eucheuma	FooDB	Manually Annotated
Animal	Saccharina japonica	FooDB	Manually Annotated
Animal	Spirulina	FooDB	Manually Annotated
Animal	Lota lota	FooDB	Manually Annotated
Animal	Porphyra umbilicalis	FooDB	Manually Annotated
Animal	Chondrus crispus	FooDB	Manually Annotated
Plant	Pimenta dioica	FooDB	Manually Annotated
Plant	Vigna mungo	FooDB	Manually Annotated
Plant	Rubus arcticus	FooDB	Manually Annotated
Plant	Medicago sativa	FooDB	Manually Annotated
Plant	Agaricus bisporus	FooDB	Manually Annotated
Plant	Cajanus cajan	FooDB	Manually Annotated
Plant	Rumex articus	FooDB	Manually Annotated
Plant	Origanum majorana	FooDB	Manually Annotated
Plant	Armoracia rusticana	FooDB	Manually Annotated
Plant	Hibiscus sabdariffa	FooDB	Manually Annotated
Plant	Benincasa hispida	FooDB	Manually Annotated
Plant	Ribes aureum var. villosum	FooDB	Manually Annotated
Plant	Prunus persica	FooDB	Manually Annotated
Plant	Canarium ovatum	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant	Foeniculum vulgare	FooDB	Manually Annotated
Plant	Phoenix dactylifera	FooDB	Manually Annotated
Plant	Vaccinium macrocarpon	FooDB	Manually Annotated
Plant	Arctium lappa	FooDB	Manually Annotated
Plant	Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Juglans cinerea	FooDB	Manually Annotated
Plant	Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant	Prunus cerasus	FooDB	Manually Annotated
Plant	Rosmarinus officinalis	FooDB	Manually Annotated
Plant	Artocarpus altilis	FooDB	Manually Annotated
Plant	Citrus x paradisi	FooDB	Manually Annotated
Plant	Metroxylon sagu	FooDB	Manually Annotated
Plant	Vigna unguiculata	FooDB	Manually Annotated
Plant	Cynara scolymus	FooDB	Manually Annotated
Plant	Cyathea	FooDB	Manually Annotated
Plant	Vitis rotundifolia	FooDB	Manually Annotated
Plant	Brosimum alicastrum	FooDB	Manually Annotated
Plant	Ficus carica	FooDB	Manually Annotated
Plant	Lentinus edodes	FooDB	Manually Annotated
Plant	Psidium cattleianum	FooDB	Manually Annotated
Plant	Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant	Castanea mollissima	FooDB	Manually Annotated
Plant	Lepidium sativum	FooDB	Manually Annotated
Plant	Morus	FooDB	Manually Annotated
Plant	Vitis labrusca	FooDB	Manually Annotated
Plant	Phytolacca americana	FooDB	Manually Annotated
Plant	Grifola frondosa	FooDB	Manually Annotated
Plant	Helianthus tuberosus	FooDB	Manually Annotated
Plant	Tetragonia tetragonioides	FooDB	Manually Annotated
Plant	Artemisia vulgaris	FooDB	Manually Annotated
Plant	Cucumis metuliferus	FooDB	Manually Annotated
Plant	Myrica	FooDB	Manually Annotated
Plant	Nephelium lappaceum	FooDB	Manually Annotated
Plant	Castanea crenata	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Corylus avellana	FooDB	Manually Annotated
Plant	Litchi chinensis	FooDB	Manually Annotated
Plant	Juglans regia	FooDB	Manually Annotated
Plant	Quercus	FooDB	Manually Annotated
Plant	Vaccinium angustifolium	FooDB	Manually Annotated
Plant	Trigonella foenum-graecum	FooDB	Manually Annotated
Plant	Malpighia emarginata	FooDB	Manually Annotated
Plant	Physalis	FooDB	Manually Annotated
Plant	Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant	Thelesperma	FooDB	Manually Annotated
Plant	Brassica napus	FooDB	Manually Annotated
Plant	Levisticum officinale	FooDB	Manually Annotated
Plant	Asparagus officinalis	FooDB	Manually Annotated
Plant	Chamerion angustifolium	FooDB	Manually Annotated
Plant	Vaccinium elliottii	FooDB	Manually Annotated
Plant	Matricaria recutita	FooDB	Manually Annotated
Plant	Pimpinella anisum	FooDB	Manually Annotated
Plant	Artemisia dracunculus	FooDB	Manually Annotated
Plant	Citrus aurantiifolia	FooDB	Manually Annotated
Plant	Ziziphus zizyphus	FooDB	Manually Annotated
Plant	Lactuca sativa	FooDB	Manually Annotated
Plant	Dimocarpus longan	FooDB	Manually Annotated
Plant	Eragrostis tef	FooDB	Manually Annotated
Plant	Salvia hispanica	FooDB	Manually Annotated
Plant	Pistacia vera	FooDB	Manually Annotated
Plant	Cynara cardunculus	FooDB	Manually Annotated
Plant	Vitellaria paradoxa	FooDB	Manually Annotated
Plant	Pangium edule	FooDB	Manually Annotated
Plant	Malus pumila	FooDB	Manually Annotated
Plant	Allium	FooDB	Manually Annotated
Plant	Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant	Punica granatum	FooDB	Manually Annotated
Plant	Agave	FooDB	Manually Annotated
Plant	Hedysarum alpinum	FooDB	Manually Annotated
Plant	Diospyros	FooDB	Manually Annotated
Plant	Vigna aconitifolia	FooDB	Manually Annotated
Plant	Amaranthus	FooDB	Manually Annotated
Plant	Gossypium	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Beta vulgaris	FooDB	Manually Annotated
Plant	Mammea americana	FooDB	Manually Annotated
Plant	Brassica alboglabra	FooDB	Manually Annotated
Plant	Apium graveolens var. dulce	FooDB	Manually Annotated
Plant	Annona squamosa	FooDB	Manually Annotated
Plant	Vitis	FooDB	Manually Annotated
Plant	Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant	Basella alba	FooDB	Manually Annotated
Plant	Cucumis sativus	FooDB	Manually Annotated
Plant	Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant	Citrus latifolia	FooDB	Manually Annotated
Plant	Carya illinoinensis	FooDB	Manually Annotated
Plant	Byrsonima crassifolia	FooDB	Manually Annotated
Plant	Capsicum pubescens	FooDB	Manually Annotated
Plant	Ribes rubrum	FooDB	Manually Annotated
Plant	Crateva religiosa	FooDB	Manually Annotated
Plant	Vitis aestivalis	FooDB	Manually Annotated
Plant	Cinnamomum aromaticum	FooDB	Manually Annotated
Plant	Eugenia javanica	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Mentha arvensis	FooDB	Manually Annotated
Plant	Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant	Portulaca oleracea	FooDB	Manually Annotated
Plant	Vaccinium stamineum	FooDB	Manually Annotated
Plant	Pastinaca sativa	FooDB	Manually Annotated
Plant	Ipomoea batatas	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant	Cucurbita maxima	FooDB	Manually Annotated
Plant	Chenopodium album	FooDB	Manually Annotated
Plant	Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant	Allium ampeloprasum	FooDB	Manually Annotated
Plant	Brassica oleracea	FooDB	Manually Annotated
Plant	Sechium edule	FooDB	Manually Annotated
Plant	Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant	Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant	Origanum x majoricum	FooDB	Manually Annotated
Plant	Diospyros virginiana	FooDB	Manually Annotated
Plant	Rubus x loganobaccus	FooDB	Manually Annotated
Plant	Tragopogon porrifolius	FooDB	Manually Annotated
Plant	Taraxacum officinale	FooDB	Manually Annotated
Plant	Rumex	FooDB	Manually Annotated
Plant	Allium ascalonicum	FooDB	Manually Annotated
Plant	Curcuma longa	FooDB	Manually Annotated
Plant	Rubus chamaemorus	FooDB	Manually Annotated
Plant	Elettaria cardamomum	FooDB	Manually Annotated
Plant	Amelanchier alnifolia	FooDB	Manually Annotated
Plant	Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant	Ananas comosus	FooDB	Manually Annotated
Plant	Persea americana	FooDB	Manually Annotated
Plant	Eugenia uniflora	FooDB	Manually Annotated
Plant	Annona reticulata	FooDB	Manually Annotated
Plant	Cichorium intybus	FooDB	Manually Annotated
Plant	Sesbania bispinosa	FooDB	Manually Annotated
Plant	Chenopodium quinoa	FooDB	Manually Annotated
Plant	Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant	Ribes x nidigrolaria	FooDB	Manually Annotated
Plant	Garcinia mangostana	FooDB	Manually Annotated
Plant	Cucumis melo	FooDB	Manually Annotated
Plant	Lathyrus sativus	FooDB	Manually Annotated
Plant	Dioscorea pentaphylla	FooDB	Manually Annotated
Plant	Allium tuberosum	FooDB	Manually Annotated
Plant	Corchorus olitorius	FooDB	Manually Annotated
Plant	Juglans nigra	FooDB	Manually Annotated
Plant	Cinnamomum verum	FooDB	Manually Annotated
Plant	Gaylussacia baccata	FooDB	Manually Annotated
Plant	Glycine max	FooDB	Manually Annotated
Plant	Petasites japonicus	FooDB	Manually Annotated
Plant	Prunus tomentosa	FooDB	Manually Annotated
Plant	Mentha x piperita	FooDB	Manually Annotated
Plant	Ocimum basilicum	FooDB	Manually Annotated
Plant	Maranta arundinacea	FooDB	Manually Annotated
Plant	Matteuccia struthiopteris	FooDB	Manually Annotated
Plant	Cucurbita moschata	FooDB	Manually Annotated
Plant	Macadamia	FooDB	Manually Annotated
Plant	Tilia	FooDB	Manually Annotated
Plant	Citrus limon	FooDB	Manually Annotated
Plant	Vaccinium myrtilloides	FooDB	Manually Annotated
Plant	Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant	Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant	Papaver	FooDB	Manually Annotated
Plant	Rosa	FooDB	Manually Annotated
Plant	Brassica oleracea var. conica	FooDB	Manually Annotated
Plant	Nelumbo	FooDB	Manually Annotated
Plant	Sesamum orientale	FooDB	Manually Annotated
Plant	Annona cherimola	FooDB	Manually Annotated
Plant	Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant	Lippia graveolens	FooDB	Manually Annotated
Plant	Brassica rapa	FooDB	Manually Annotated
Plant	Prunus	FooDB	Manually Annotated
Plant	Capparis spinosa	FooDB	Manually Annotated
Plant	Citrus sinensis	FooDB	Manually Annotated
Plant	Lens culinaris	FooDB	Manually Annotated
Plant	Vaccinium deliciosum	FooDB	Manually Annotated
Plant	Phaseolus lunatus	FooDB	Manually Annotated
Plant	Artocarpus heterophyllus	FooDB	Manually Annotated
Plant	Prunus virginiana	FooDB	Manually Annotated
Plant	Musa acuminata	FooDB	Manually Annotated
Plant	Citrullus lanatus	FooDB	Manually Annotated
Plant	Linum usitatissimum	FooDB	Manually Annotated
Plant	Macadamia tetraphylla	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant	Phyllostachys edulis	FooDB	Manually Annotated
Plant	Lagenaria siceraria	FooDB	Manually Annotated
Plant	Prunus domestica	FooDB	Manually Annotated
Plant	Prunus armeniaca	FooDB	Manually Annotated
Plant	Carum carvi	FooDB	Manually Annotated
Plant	Allium schoenoprasum	FooDB	Manually Annotated
Plant	Carissa macrocarpa	FooDB	Manually Annotated
Plant	Citrus reticulata	FooDB	Manually Annotated
Plant	Satureja hortensis	FooDB	Manually Annotated
Plant	Averrhoa carambola	FooDB	Manually Annotated
Plant	Brassica rapa var. rapa	FooDB	Manually Annotated
Plant	Sorbus aucuparia	FooDB	Manually Annotated
Plant	Anethum graveolens	FooDB	Manually Annotated
Plant	Nelumbo nucifera	FooDB	Manually Annotated
Plant	Coriandrum sativum	FooDB	Manually Annotated
Plant	Bertholletia excelsa	FooDB	Manually Annotated
Plant	Brassica oleracea var. costata	FooDB	Manually Annotated
Plant	Panax	FooDB	Manually Annotated
Plant	Ceratonia siliqua	FooDB	Manually Annotated
Plant	Cymbopogon citratus	FooDB	Manually Annotated
Plant	Luffa aegyptiaca	FooDB	Manually Annotated
Plant	Rubus occidentalis	FooDB	Manually Annotated
Plant	Vigna umbellata	FooDB	Manually Annotated
Plant	Anacardium occidentale	FooDB	Manually Annotated
Plant	Carthamus tinctorius	FooDB	Manually Annotated
Plant	Cicer arietinum	FooDB	Manually Annotated
Plant	Allium fistulosum	FooDB	Manually Annotated
Plant	Capsicum	FooDB	Manually Annotated
Plant	Lupinus	FooDB	Manually Annotated
Plant	Tilia cordata	FooDB	Manually Annotated
Plant	Vaccinium alaskaense	FooDB	Manually Annotated
Plant	Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant	Camellia sinensis	FooDB	Manually Annotated
Plant	Durio zibethinus	FooDB	Manually Annotated
Plant	Eriobotrya japonica	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant	Brassica napus var. pabularia	FooDB	Manually Annotated
Plant	Ribes glandulosum	FooDB	Manually Annotated
Plant	Oenothera biennis	FooDB	Manually Annotated
Plant	Diospyros kaki	FooDB	Manually Annotated
Plant	Verbena officinalis	FooDB	Manually Annotated
Plant	Virola surinamensis	FooDB	Manually Annotated
Plant	Vaccinium oxycoccos	FooDB	Manually Annotated
Plant	Phaseolus vulgaris	FooDB	Manually Annotated
Plant	Theobroma cacao	FooDB	Manually Annotated
Plant	Rumex acetosa	FooDB	Manually Annotated
Plant	Daucus carota ssp. sativus	FooDB	Manually Annotated
Plant	Vaccinium parvifolium	FooDB	Manually Annotated
Plant	Syzygium aromaticum	FooDB	Manually Annotated
Plant	Aloysia triphylla	FooDB	Manually Annotated
Plant	Pyrus pyrifolia	FooDB	Manually Annotated
Plant	Vaccinium myrtillus	FooDB	Manually Annotated
Plant	Capsicum chinense	FooDB	Manually Annotated
Plant	Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant	Vicia faba	FooDB	Manually Annotated
Plant	Vaccinium reticulatum	FooDB	Manually Annotated
Plant	Solanum quitoense	FooDB	Manually Annotated
Plant	Ginkgo biloba	FooDB	Manually Annotated
Plant	Theobroma grandiflorum	FooDB	Manually Annotated
Plant	Satureja montana	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant	Flammulina velutipes	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Vitis vinifera	FooDB	Manually Annotated
Plant	Citrus japonica	FooDB	Manually Annotated
Plant	Prunus avium	FooDB	Manually Annotated
Plant	Perideridia oregana	FooDB	Manually Annotated
Plant	Vaccinium arboreum	FooDB	Manually Annotated
Plant	Pouteria sapota	FooDB	Manually Annotated
Plant	Wasabia japonica	FooDB	Manually Annotated
Plant	Origanum onites	FooDB	Manually Annotated
Plant	Piper nigrum	FooDB	Manually Annotated
Plant	Capsicum annuum	FooDB	Manually Annotated
Plant	Origanum vulgare	FooDB	Manually Annotated
Plant	Viburnum edule	FooDB	Manually Annotated
Plant	Dioscorea	FooDB	Manually Annotated
Plant	Brassica oleracea var. italica	FooDB	Manually Annotated
Plant	Vaccinium uliginosum	FooDB	Manually Annotated
Plant	Momordica charantia	FooDB	Manually Annotated
Plant	Castanea	FooDB	Manually Annotated
Plant	Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant	Pleurotus ostreatus	FooDB	Manually Annotated
Plant	Cirsium	FooDB	Manually Annotated
Plant	Solanum melongena	FooDB	Manually Annotated
Plant	Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant	Prunus persica var. persica	FooDB	Manually Annotated
Plant	Opuntia	FooDB	Manually Annotated
Plant	Colocasia esculenta	FooDB	Manually Annotated
Plant	Anthriscus cerefolium	FooDB	Manually Annotated
Plant	Nuphar lutea	FooDB	Manually Annotated
Plant	Myristica fragrans	FooDB	Manually Annotated
Plant	Pachyrhizus erosus	FooDB	Manually Annotated
Plant	Lupinus albus	FooDB	Manually Annotated
Plant	Cichorium endivia	FooDB	Manually Annotated
Plant	Apium graveolens	FooDB	Manually Annotated
Plant	Elaeis	FooDB	Manually Annotated
Plant	Ribes uva-crispa	FooDB	Manually Annotated
Plant	Raphanus sativus var. niger	FooDB	Manually Annotated
Plant	Feijoa sellowiana	FooDB	Manually Annotated
Plant	Dysphania ambrosioides	FooDB	Manually Annotated
Plant	Cinnamomum	FooDB	Manually Annotated
Plant	Photinia melanocarpa	FooDB	Manually Annotated
Plant	Salvia officinalis	FooDB	Manually Annotated
Plant	Rheum rhabarbarum	FooDB	Manually Annotated
Plant	Vaccinium	FooDB	Manually Annotated
Plant	Lablab purpureus	FooDB	Manually Annotated
Plant	Crocus sativus	FooDB	Manually Annotated
Plant	Citrus maxima	FooDB	Manually Annotated
Plant	Syzygium jambos	FooDB	Manually Annotated
Plant	Salix pulchra	FooDB	Manually Annotated
Plant	Castanea sativa	FooDB	Manually Annotated
Plant	Cydonia oblonga	FooDB	Manually Annotated
Plant	Annona muricata	FooDB	Manually Annotated
Plant	Fagus	FooDB	Manually Annotated
Plant	Cucurbita	FooDB	Manually Annotated
Plant	Opuntia cochenillifera	FooDB	Manually Annotated
Plant	Vaccinium ovatum	FooDB	Manually Annotated
Plant	Cocos nucifera	FooDB	Manually Annotated
Plant	Thymus pulegioides	FooDB	Manually Annotated
Plant	Phaseolus coccineus	FooDB	Manually Annotated
Plant	Mespilus germanica	FooDB	Manually Annotated
Plant	Tamarindus indica	FooDB	Manually Annotated
Plant	Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Mentha aquatica	FooDB	Manually Annotated
Plant	Salvia elegans	FooDB	Manually Annotated
Plant	Mentha	FooDB	Manually Annotated
Plant	Sagittaria latifolia	FooDB	Manually Annotated
Plant	Solanum tuberosum	FooDB	Manually Annotated
Plant	Olea europaea	FooDB	Manually Annotated
Plant	Sambucus	FooDB	Manually Annotated
Plant	Pinus	FooDB	Manually Annotated
Plant	Psidium guajava	FooDB	Manually Annotated
Plant	Syzygium cumini	FooDB	Manually Annotated
Plant	Tilia tomentosa	FooDB	Manually Annotated
Plant	Typha angustifolia	FooDB	Manually Annotated
Plant	Empetrum nigrum	FooDB	Manually Annotated
Plant	Myrica rubra	FooDB	Manually Annotated
Plant	Daucus carota	FooDB	Manually Annotated
Plant	Valerianella locusta	FooDB	Manually Annotated
Plant	Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant	Sisymbrium	FooDB	Manually Annotated
Plant	Vanilla	FooDB	Manually Annotated
Plant	Carya	FooDB	Manually Annotated
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant	Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant	Hyssopus officinalis	FooDB	Manually Annotated
Plant	Borago officinalis	FooDB	Manually Annotated
Plant	Raphanus sativus	FooDB	Manually Annotated
Plant	Prunus dulcis	FooDB	Manually Annotated
Plant	Vigna radiata	FooDB	Manually Annotated
Plant	Manihot esculenta	FooDB	Manually Annotated
Plant	Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant	Scorzonera hispanica	FooDB	Manually Annotated
Plant	Angelica keiskei	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant	Ipomoea aquatica	FooDB	Manually Annotated
Plant	Musa x paradisiaca	FooDB	Manually Annotated
Plant	Cuminum cyminum	FooDB	Manually Annotated
Plant	Rubus spectabilis	FooDB	Manually Annotated
Plant	Allium sativum	FooDB	Manually Annotated
Plant	Arachis hypogaea	FooDB	Manually Annotated
Plant	Rubus idaeus	FooDB	Manually Annotated
Plant	Cantharellus cibarius	FooDB	Manually Annotated
Plant	Sinapis alba	FooDB	Manually Annotated
Plant	Fragaria x ananassa	FooDB	Manually Annotated
Plant	Pyrus communis	FooDB	Manually Annotated
Plant	Brassica ruvo	FooDB	Manually Annotated
Plant	Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant	Morus nigra	FooDB	Manually Annotated
Plant	Abelmoschus esculentus	FooDB	Manually Annotated
Plant	Moringa oleifera	FooDB	Manually Annotated
Plant	Solanum lycopersicum	FooDB	Manually Annotated
Plant	Pinus edulis	FooDB	Manually Annotated
Plant	Passiflora edulis	FooDB	Manually Annotated
Plant	Opuntia macrorhiza	FooDB	Manually Annotated
Plant	Vigna angularis	FooDB	Manually Annotated
Plant	Manilkara zapota	FooDB	Manually Annotated
Plant	Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant	Mentha spicata	FooDB	Manually Annotated
Plant	Helianthus annuus	FooDB	Manually Annotated
Plant	Allium cepa	FooDB	Manually Annotated
Plant	Corylus	FooDB	Manually Annotated
Plant	Malus	FooDB	Manually Annotated
Plant	Sambucus nigra	FooDB	Manually Annotated
Plant	Juglans	FooDB	Manually Annotated
Plant	Pisum sativum	FooDB	Manually Annotated
Plant	Mangifera indica	FooDB	Manually Annotated
Plant	Petroselinum crispum	FooDB	Manually Annotated
Plant	Ribes nigrum	FooDB	Manually Annotated
Plant	Zingiber officinale	FooDB	Manually Annotated
Plant	Illicium verum	FooDB	Manually Annotated
Plant	Chamaemelum nobile	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Laurus nobilis	FooDB	Manually Annotated
Plant	Auricularia auricula-judae	FooDB	Manually Annotated
Plant	Attalea speciosa	FooDB	Manually Annotated
Plant	Juglans ailanthifolia	FooDB	Manually Annotated
Plant	Melissa officinalis	FooDB	Manually Annotated
Plant	Hippophae rhamnoides	FooDB	Manually Annotated
Plant	Polygonum alpinum	FooDB	Manually Annotated
Plant	Brassica juncea	FooDB	Manually Annotated
Plant	Pediomelum esculentum	FooDB	Manually Annotated
Plant	Spinacia oleracea	FooDB	Manually Annotated
Plant	Auricularia polytricha	FooDB	Manually Annotated
Plant	Camellia oleifera	FooDB	Manually Annotated
Plant	Vaccinium corymbosum	FooDB	Manually Annotated
Plant	Chrysanthemum coronarium	FooDB	Manually Annotated
Plant	Eleocharis dulcis	FooDB	Manually Annotated
Plant	Thymus vulgaris	FooDB	Manually Annotated
Plant	Actinidia chinensis	FooDB	Manually Annotated
Plant	Carica papaya	FooDB	Manually Annotated

Source Type	Activity	Data Source	Reference
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Urine	Detected and Quantified	17.2		74.9	41.6	umol/mmol creatinine	Adult (>18 years old)	Both	Acute intermittent porphyria	HMDB	23908454
Human Urine	Detected and Quantified	2.3		5.1	2.9	umol/mmol creatinine	Adult (>18 years old)	Both	Asymptomatic acute intermittent porphyria	HMDB	23908454
Human Urine	Detected and Quantified	57.1		19.6	132.7	umol/mmol creatinine	Adult (>18 years old)	Both	Acute intermittent porphyria	HMDB	23908454
Human Urine	Detected and Quantified	9.7		21.8	10.5	umol/mmol creatinine	Adult (>18 years old)	Both	Acute intermittent porphyria	HMDB	23908454
Human Blood	Detected and Quantified	3.1	1.0			uM	Adult (>18 years old)	Both	Porphyria	HMDB	16497943
Human Urine	Detected and Quantified			0.589	0.654	umol/mmol creatinine	Adult (>18 years old)	Male	Protoporphyria, Erythropoietic	HMDB	13765301
Human Urine	Detected and Quantified			0	1.5	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	23908454
Human Blood	Detected and Quantified	0.06		0.00	0.12	uM	Adult (>18 years old)	Both	Normal	HMDB	16497943
Human Urine	Detected and Quantified	0.29	0.14			umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Urine	Detected and Quantified	0.31	0.13			umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Urine	Detected and Quantified	<=0.579				umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	Merck Manual of Diagnosis and Therapy.
Human Erythrocyte	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Liver	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0000245

DrugBank ID

DB02272

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Porphobilinogen

METLIN ID

Not Available

PubChem Compound

1021

PDB ID

Not Available

ChEBI ID

17381

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Dhar GJ, Bossenmaier I, Petryka ZJ, Cardinal R, Watson CJ: Effects of hematin in hepatic porphyria. Further studies. Ann Intern Med. 1975 Jul;83(1):20-30. doi: 10.7326/0003-4819-83-1-20. [PubMed:1147435 ]
Sassa S, Solish G, Levere RD, Kappas A: Studies in porphyria. IV. Expression of the gene defect of acute intermittent porphyria in cultured human skin fibroblasts and amniotic cells: prenatal diagnosis of the porphyric trait. J Exp Med. 1975 Sep 1;142(3):722-31. doi: 10.1084/jem.142.3.722. [PubMed:1165472 ]
Shiue JW, Lee FY, Hsiao KJ, Tsai YT, Lee SD, Wu SJ: Abnormal thyroid function and hypercholesterolemia in a case of acute intermittent porphyria. Taiwan Yi Xue Hui Za Zhi. 1989 Jul;88(7):729-31. [PubMed:2809566 ]
Winkelman JW, Collins GH: Neurotoxicity of tetraphenylporphinesulfonate TPPS4 and its relation to photodynamic therapy. Photochem Photobiol. 1987 Nov;46(5):801-7. doi: 10.1111/j.1751-1097.1987.tb04851.x. [PubMed:3441503 ]
Buchet JP, Lauwerys R, Hassoun A, Dratwa M, Wens R, Collart F, Tielemans C: Effect of aluminum on porphyrin metabolism in hemodialyzed patients. Nephron. 1987;46(4):360-3. doi: 10.1159/000184390. [PubMed:3658064 ]
Hsiao KJ, Lee FY, Wu SJ, Chang WJ: Determination of erythrocyte porphobilinogen deaminase activity using porphobilinogen as substrate. Clin Chim Acta. 1987 Sep 30;168(2):257-8. doi: 10.1016/0009-8981(87)90296-8. [PubMed:3677422 ]
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Showing metabocard for Porphobilinogen (MMDBc0029486)

MOL for #<Metabolite:0x00007fdb2e8eeac0>

3D MOL for #<Metabolite:0x00007fdb2e8eeac0>

3D SDF for #<Metabolite:0x00007fdb2e8eeac0>

3D-SDF for #<Metabolite:0x00007fdb2e8eeac0>

PDB for #<Metabolite:0x00007fdb2e8eeac0>

3D PDB for #<Metabolite:0x00007fdb2e8eeac0>

SMILES for #<Metabolite:0x00007fdb2e8eeac0>

INCHI for #<Metabolite:0x00007fdb2e8eeac0>

Structure for #<Metabolite:0x00007fdb2e8eeac0>

3D Structure for #<Metabolite:0x00007fdb2e8eeac0>