MiMeDB: Showing metabocard for Pyrophaeophorbide a (MMDBc0053686)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:31:39 UTC

Update Date

2024-04-30 20:50:00 UTC

Metabolite ID

MMDBc0053686

Metabolite Identification

Common Name

Pyrophaeophorbide a

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303082008452D          

 40 45  0  0  0  0            999 V2000
   -0.8616    2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    1.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    1.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    2.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -0.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -0.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    1.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471    2.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    2.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    1.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    3.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    3.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922   -2.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -3.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -3.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -3.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -2.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    3.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  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
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 38 39  1  0  0  0  0
M  END


  Mrv1652303082008452D          

 40 45  0  0  0  0            999 V2000
   -0.8616    2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    1.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    1.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    2.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -0.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -0.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    1.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471    2.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    2.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    1.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    3.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    3.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922   -2.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -3.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -3.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -3.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921   -2.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    3.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  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
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053686

> <DATABASE_NAME>
MIME

> <SMILES>
CCC1=C(C)C2=N\C\1=C/C1=C(C)C3=C(N1)\C(CC3=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-

> <INCHI_KEY>
IEGUQQKIFBYXLG-KCRGODDBSA-N

> <FORMULA>
C33H34N4O3

> <MOLECULAR_WEIGHT>
534.6481

> <EXACT_MASS>
534.263090974

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
60.51661914649379

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl}propanoic acid

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
5.838838068845077

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.687222637650859

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7263553482633514

> <JCHEM_PKA_STRONGEST_BASIC>
4.865824380200946

> <JCHEM_POLAR_SURFACE_AREA>
111.72999999999999

> <JCHEM_REFRACTIVITY>
156.40420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  C   UNK     0      -1.608   3.782   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.608   2.242   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       0.748   2.242   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.748   3.782   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.416   4.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.148   2.242   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.288   2.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.918   1.110   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.148  -0.021   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.608  -0.021   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.748  -0.021   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.288  -0.021   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.058   1.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.608  -1.561   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.429  -2.331   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.748  -1.561   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.876   3.327   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.888   4.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.028   4.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.167   3.327   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.157  -1.054   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.083  -2.331   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.973  -1.081   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.833  -2.331   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.171   5.956   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.623   6.468   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.414   3.395   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.512  -1.141   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.040  -3.857   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.465  -4.441   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.673  -5.967   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.098  -6.550   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.455  -6.909   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.537  -3.847   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.082  -3.820   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.412  -5.114   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.697  -1.054   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.706   3.393   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.419   4.758   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.248   6.036   0.000  0.00  0.00           C+0
CONECT    1    2    5   18                                                  
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    5   19                                                  
CONECT    5    1    4                                                       
CONECT    6    2    8   17                                                  
CONECT    7    3   13   20                                                  
CONECT    8    6    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   14                                                       
CONECT   11   12   16                                                       
CONECT   12   11   13   21                                                  
CONECT   13    7   12                                                       
CONECT   14   10   15   24                                                  
CONECT   15   14   16   35                                                  
CONECT   16   11   15   22                                                  
CONECT   17    6   18   27                                                  
CONECT   18    1   17   25                                                  
CONECT   19    4   20   40                                                  
CONECT   20    7   19   38                                                  
CONECT   21   12   22   37                                                  
CONECT   22   16   21   34                                                  
CONECT   23    9   24   28                                                  
CONECT   24   14   23   29                                                  
CONECT   25   18   26                                                       
CONECT   26   25                                                            
CONECT   27   17                                                            
CONECT   28   23                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   22   35   36                                                  
CONECT   35   15   34                                                       
CONECT   36   34                                                            
CONECT   37   21                                                            
CONECT   38   20   39                                                       
CONECT   39   38                                                            
CONECT   40   19                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

Synonyms

Value	Source
9-Ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid, 9ci	HMDB
Pyropheophorbide a	HMDB

Molecular Formula

C₃₃H₃₄N₄O₃

Average Mass

534.6481

Monoisotopic Mass

534.263090974

IUPAC Name

3-{16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl}propanoic acid

Traditional Name

3-{16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl}propanoic acid

CAS Registry Number

Not Available

SMILES

CCC1=C(C)C2=N\C\1=C/C1=C(C)C3=C(N1)\C(CC3=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O

InChI Identifier

InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-

InChI Key

IEGUQQKIFBYXLG-KCRGODDBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Not Available

Direct Parent

Tetrapyrroles and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	4.85	ALOGPS
logP	5.84	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	4.87	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.73 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	156.4 m³·mol⁻¹	ChemAxon
Polarizability	60.52 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	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

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	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

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

FDB003163

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 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Pyrophaeophorbide a (MMDBc0053686)

MOL for #<Metabolite:0x00007feca7312400>

3D MOL for #<Metabolite:0x00007feca7312400>

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3D-SDF for #<Metabolite:0x00007feca7312400>

PDB for #<Metabolite:0x00007feca7312400>

3D PDB for #<Metabolite:0x00007feca7312400>

SMILES for #<Metabolite:0x00007feca7312400>

INCHI for #<Metabolite:0x00007feca7312400>

Structure for #<Metabolite:0x00007feca7312400>

3D Structure for #<Metabolite:0x00007feca7312400>