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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:04:44 UTC

Update Date

2021-09-26 23:17:55 UTC

HMDB ID

HMDB0260021

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid

Description

Based on a literature review very few articles have been published on 3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaen-4-yl]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309122101052D          

 42 46  0  0  0  0            999 V2000
   -3.3833   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 39  1  0  0  0  0
  8 40  1  0  0  0  0
 40 41  1  0  0  0  0
  4 42  1  0  0  0  0
M  END

HMDB0260021
     RDKit          3D
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahy...
 82 86  0  0  0  0  0  0  0  0999 V2000
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 42 82  1  0
M  END


  Mrv1652309122101052D          

 42 46  0  0  0  0            999 V2000
   -3.3833   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4314    4.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0260021

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(C)/C2=C/C3=C(CC)C(C)=C(N3)\C=C3/N\C(=C/C4=C(CCC(O)=O)C(C)=C(N4)\C=C\1/N\2)C(CCC(O)=O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C34H40N4O4/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/h13-16,35-38H,7-12H2,1-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <INCHI_KEY>
ZVFFETCVLAKJHP-UJJXFSCMSA-N

> <FORMULA>
C34H40N4O4

> <MOLECULAR_WEIGHT>
568.718

> <EXACT_MASS>
568.304955784

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
68.44850328090916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
8.593443673333333

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.707621673409213

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.10500439591433

> <JCHEM_POLAR_SURFACE_AREA>
137.76

> <JCHEM_REFRACTIVITY>
167.2384000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260021
     RDKit          3D
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahy...
 82 86  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.316  -1.896   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.995   5.263   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.819   6.257   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.091   7.773   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.914   8.766   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.540   8.295   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.773   6.335   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.007   7.857   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.442   8.416   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.805   8.821   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.310   3.057   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.358  -2.998   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.528  -5.840   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.977  -5.375   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   40                                                  
CONECT    9    8   10   39                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15   38                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17   32                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   18                                                       
CONECT   23   21   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24    5                                                       
CONECT   26   20                                                            
CONECT   27   19   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   16   13                                                       
CONECT   33   15   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   14                                                            
CONECT   39    9                                                            
CONECT   40    8   41                                                       
CONECT   41   40                                                            
CONECT   42    4                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0260021
HETATM    1  C1  UNL     1       4.701  -4.337   1.401  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.765  -3.394   2.124  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.554  -3.097   1.266  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.417  -2.264   0.158  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.152  -2.328  -0.298  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.478  -3.172   0.504  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.329  -3.684   1.501  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.050  -4.671   2.604  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.975  -3.504   0.578  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.930  -2.531   0.370  1.00  0.00           C  
HETATM   11  N2  UNL     1      -1.797  -1.247   0.745  1.00  0.00           N  
HETATM   12  C10 UNL     1      -2.829  -0.623   0.153  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.638  -1.485  -0.580  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.864  -1.223  -1.377  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.641  -0.726  -2.757  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.891   0.534  -2.806  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.651   0.452  -3.037  1.00  0.00           O  
HETATM   18  O2  UNL     1      -4.519   1.756  -2.607  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.040  -2.747  -0.435  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.552  -4.016  -1.037  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.985   0.746   0.114  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.813   1.650  -0.002  1.00  0.00           C  
HETATM   23  N3  UNL     1      -0.662   1.541  -0.697  1.00  0.00           N  
HETATM   24  C19 UNL     1       0.130   2.560  -0.313  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.538   3.353   0.643  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.045   4.609   1.332  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.760   2.771   0.832  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.749   3.351   1.789  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.839   2.590   3.063  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.834   3.225   3.943  1.00  0.00           C  
HETATM   31  O3  UNL     1      -4.079   2.758   5.081  1.00  0.00           O  
HETATM   32  O4  UNL     1      -4.516   4.349   3.534  1.00  0.00           O  
HETATM   33  C26 UNL     1       1.561   2.860  -0.626  1.00  0.00           C  
HETATM   34  C27 UNL     1       2.479   1.839  -0.736  1.00  0.00           C  
HETATM   35  N4  UNL     1       2.483   0.740   0.039  1.00  0.00           N  
HETATM   36  C28 UNL     1       3.376  -0.069  -0.551  1.00  0.00           C  
HETATM   37  C29 UNL     1       3.957   0.504  -1.679  1.00  0.00           C  
HETATM   38  C30 UNL     1       5.011  -0.064  -2.596  1.00  0.00           C  
HETATM   39  C31 UNL     1       3.374   1.747  -1.802  1.00  0.00           C  
HETATM   40  C32 UNL     1       3.675   2.772  -2.866  1.00  0.00           C  
HETATM   41  C33 UNL     1       4.542   3.875  -2.332  1.00  0.00           C  
HETATM   42  C34 UNL     1       3.560  -1.397  -0.224  1.00  0.00           C  
HETATM   43  H1  UNL     1       5.773  -4.125   1.685  1.00  0.00           H  
HETATM   44  H2  UNL     1       4.457  -5.349   1.717  1.00  0.00           H  
HETATM   45  H3  UNL     1       4.558  -4.144   0.317  1.00  0.00           H  
HETATM   46  H4  UNL     1       4.314  -2.409   2.185  1.00  0.00           H  
HETATM   47  H5  UNL     1       3.470  -3.717   3.120  1.00  0.00           H  
HETATM   48  H6  UNL     1       0.758  -1.827  -1.205  1.00  0.00           H  
HETATM   49  H7  UNL     1      -0.022  -4.781   2.751  1.00  0.00           H  
HETATM   50  H8  UNL     1       1.457  -5.640   2.253  1.00  0.00           H  
HETATM   51  H9  UNL     1       1.547  -4.284   3.507  1.00  0.00           H  
HETATM   52  H10 UNL     1      -1.306  -4.515   0.792  1.00  0.00           H  
HETATM   53  H11 UNL     1      -1.072  -0.819   1.458  1.00  0.00           H  
HETATM   54  H12 UNL     1      -5.422  -0.421  -0.826  1.00  0.00           H  
HETATM   55  H13 UNL     1      -5.495  -2.140  -1.335  1.00  0.00           H  
HETATM   56  H14 UNL     1      -5.657  -0.529  -3.215  1.00  0.00           H  
HETATM   57  H15 UNL     1      -4.171  -1.482  -3.430  1.00  0.00           H  
HETATM   58  H16 UNL     1      -3.925   2.590  -2.595  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.651  -4.112  -0.900  1.00  0.00           H  
HETATM   60  H18 UNL     1      -3.243  -4.019  -2.095  1.00  0.00           H  
HETATM   61  H19 UNL     1      -3.096  -4.877  -0.546  1.00  0.00           H  
HETATM   62  H20 UNL     1      -3.997   1.137   0.163  1.00  0.00           H  
HETATM   63  H21 UNL     1      -0.437   0.785  -1.483  1.00  0.00           H  
HETATM   64  H22 UNL     1       1.025   4.421   1.555  1.00  0.00           H  
HETATM   65  H23 UNL     1      -0.194   5.488   0.706  1.00  0.00           H  
HETATM   66  H24 UNL     1      -0.569   4.657   2.306  1.00  0.00           H  
HETATM   67  H25 UNL     1      -3.748   3.244   1.269  1.00  0.00           H  
HETATM   68  H26 UNL     1      -2.597   4.412   1.961  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.081   1.520   2.893  1.00  0.00           H  
HETATM   70  H28 UNL     1      -1.850   2.676   3.606  1.00  0.00           H  
HETATM   71  H29 UNL     1      -5.308   4.267   2.884  1.00  0.00           H  
HETATM   72  H30 UNL     1       1.890   3.880  -0.775  1.00  0.00           H  
HETATM   73  H31 UNL     1       1.959   0.569   1.000  1.00  0.00           H  
HETATM   74  H32 UNL     1       6.011   0.183  -2.187  1.00  0.00           H  
HETATM   75  H33 UNL     1       4.844  -1.168  -2.564  1.00  0.00           H  
HETATM   76  H34 UNL     1       4.824   0.376  -3.588  1.00  0.00           H  
HETATM   77  H35 UNL     1       4.084   2.261  -3.734  1.00  0.00           H  
HETATM   78  H36 UNL     1       2.663   3.182  -3.155  1.00  0.00           H  
HETATM   79  H37 UNL     1       4.965   3.577  -1.373  1.00  0.00           H  
HETATM   80  H38 UNL     1       3.918   4.783  -2.166  1.00  0.00           H  
HETATM   81  H39 UNL     1       5.302   4.119  -3.102  1.00  0.00           H  
HETATM   82  H40 UNL     1       4.576  -1.768  -0.272  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4    4    7
CONECT    4    5   42
CONECT    5    6   48
CONECT    6    7    7    9
CONECT    7    8
CONECT    8   49   50   51
CONECT    9   10   10   52
CONECT   10   11   19
CONECT   11   12   53
CONECT   12   13   21   21
CONECT   13   14   19   19
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   17   18
CONECT   18   58
CONECT   19   20
CONECT   20   59   60   61
CONECT   21   22   62
CONECT   22   23   27   27
CONECT   23   24   63
CONECT   24   25   25   33
CONECT   25   26   27
CONECT   26   64   65   66
CONECT   27   28
CONECT   28   29   67   68
CONECT   29   30   69   70
CONECT   30   31   31   32
CONECT   32   71
CONECT   33   34   34   72
CONECT   34   35   39
CONECT   35   36   73
CONECT   36   37   42   42
CONECT   37   38   39   39
CONECT   38   74   75   76
CONECT   39   40
CONECT   40   41   77   78
CONECT   41   79   80   81
CONECT   42   82
END

HMDB0260021
     RDKit          3D
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahy...
 82 86  0  0  0  0  0  0  0  0999 V2000
    4.7011   -4.3369    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651   -3.3940    2.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -3.0969    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -2.2635    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525   -2.3284   -0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -3.1723    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -3.6842    1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -4.6707    2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -3.5038    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -2.5310    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975   -1.2474    0.7446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -0.6227    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -1.4848   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637   -1.2234   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -0.7259   -2.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912    0.5336   -2.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    0.4518   -3.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    1.7563   -2.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0404   -2.7470   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -4.0158   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855    0.7464    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    1.6502   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620    1.5409   -0.6973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    2.5605   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    3.3525    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    4.6086    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    2.7708    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    3.3511    1.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    2.5895    3.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341    3.2252    3.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792    2.7579    5.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162    4.3485    3.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608    2.8600   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791    1.8386   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.7403    0.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -0.0690   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    0.5040   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -0.0640   -2.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    1.7474   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    2.7721   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    3.8751   -2.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -1.3970   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7734   -4.1252    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -5.3494    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -4.1437    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -2.4087    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697   -3.7166    3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -1.8274   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -4.7815    2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -5.6405    2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -4.2843    3.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -4.5152    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8194    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221   -0.4210   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4951   -2.1397   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6568   -0.5293   -3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710   -1.4824   -3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254    2.5904   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -4.1124   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -4.0191   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961   -4.8769   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966    1.1374    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    0.7846   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0247    4.4209    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    5.4878    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    4.6569    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    3.2437    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974    4.4120    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    1.5196    2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503    2.6758    3.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079    4.2665    2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    3.8796   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    0.5692    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    0.1827   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443   -1.1679   -2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    0.3763   -3.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    2.2612   -3.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6632    3.1819   -3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647    3.5769   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    4.7835   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    4.1187   -3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763   -1.7678   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  2  0
 19 20  1  0
 12 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
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 24 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 36 42  2  0
  7  3  1  0
 19 10  1  0
 27 22  2  0
 39 34  1  0
 42  4  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  5 48  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
 11 53  1  0
 14 54  1  0
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 18 58  1  0
 20 59  1  0
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 21 62  1  0
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 26 64  1  0
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 35 73  1  0
 38 74  1  0
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 41 79  1  0
 41 80  1  0
 41 81  1  0
 42 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[20-(2-Carboxyethyl)-10,15-diethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1,.1,.1,]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaen-4-yl]propanoate	Generator
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate	Generator

Chemical Formula

C₃₄H₄₀N₄O₄

Average Molecular Weight

568.718

Monoisotopic Molecular Weight

568.304955784

IUPAC Name

3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaen-4-yl]propanoic acid

Traditional Name

3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaen-4-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CCC1=C(C)/C2=C/C3=C(CC)C(C)=C(N3)\C=C3/N\C(=C/C4=C(CCC(O)=O)C(C)=C(N4)\C=C\1/N\2)C(CCC(O)=O)=C3C

InChI Identifier

InChI=1S/C34H40N4O4/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/h13-16,35-38H,7-12H2,1-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

InChI Key

ZVFFETCVLAKJHP-UJJXFSCMSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.43	ALOGPS
logP	8.59	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	137.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	167.24 m³·mol⁻¹	ChemAxon
Polarizability	68.45 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	236.514	32859911
AllCCS	[M+H-H2O]+	234.917	32859911
AllCCS	[M+Na]+	238.383	32859911
AllCCS	[M+NH4]+	237.969	32859911
AllCCS	[M-H]-	237.64	32859911
AllCCS	[M+Na-2H]-	239.755	32859911
AllCCS	[M+HCOO]-	242.235	32859911
DeepCCS	[M+H]+	243.101	30932474
DeepCCS	[M-H]-	241.121	30932474
DeepCCS	[M-2H]-	274.359	30932474
DeepCCS	[M+Na]+	248.843	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid	CCC1=C(C)/C2=C/C3=C(CC)C(C)=C(N3)\C=C3/N\C(=C/C4=C(CCC(O)=O)C(C)=C(N4)\C=C\1/N\2)C(CCC(O)=O)=C3C	6904.4	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid	CCC1=C(C)/C2=C/C3=C(CC)C(C)=C(N3)\C=C3/N\C(=C/C4=C(CCC(O)=O)C(C)=C(N4)\C=C\1/N\2)C(CCC(O)=O)=C3C	3763.7	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid	CCC1=C(C)/C2=C/C3=C(CC)C(C)=C(N3)\C=C3/N\C(=C/C4=C(CCC(O)=O)C(C)=C(N4)\C=C\1/N\2)C(CCC(O)=O)=C3C	5704.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #1	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C(CC)=C3C	4949.2	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #1	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C(CC)=C3C	4371.5	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #1	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C(CC)=C3C	6445.3	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #10	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	5039.6	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #10	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	4127.6	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #10	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	6458.4	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #11	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5044.2	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #11	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4141.7	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #11	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	6458.0	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #12	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	5056.0	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #12	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	4447.2	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #12	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	6347.9	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #13	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)C(CC)=C3C	5031.4	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #13	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)C(CC)=C3C	4133.4	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #13	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)C(CC)=C3C	6460.0	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #14	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	5047.9	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #14	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	4128.3	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #14	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	6466.4	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #15	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5020.0	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #15	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	3987.0	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #15	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	6577.7	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #16	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1C)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5049.4	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #16	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1C)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4126.3	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #16	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1C)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	6467.0	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #17	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	5199.3	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #17	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	4171.7	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #17	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	6349.4	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #18	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5190.6	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #18	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	3986.0	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #18	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	6458.5	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #19	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	5198.9	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #19	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	4167.1	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #19	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	6351.9	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #2	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)[NH]4)C(CC)=C3C	4927.4	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #2	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)[NH]4)C(CC)=C3C	4105.3	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #2	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)[NH]4)C(CC)=C3C	6570.4	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #20	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5199.9	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #20	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	3978.2	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #20	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	6467.1	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #3	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	4950.9	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #3	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	4355.5	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #3	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	6449.3	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #4	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4933.5	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #4	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4107.5	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #4	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	6569.4	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #5	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)[NH]4)N3[Si](C)(C)C	5042.8	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #5	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)[NH]4)N3[Si](C)(C)C	4143.6	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #5	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)[NH]4)N3[Si](C)(C)C	6452.9	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #6	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C(CC)=C3C	5046.1	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #6	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C(CC)=C3C	4444.2	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #6	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C(CC)=C3C	6339.8	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #7	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)C(CC)=C3C	5031.5	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #7	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)C(CC)=C3C	4135.5	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #7	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)C(CC)=C3C	6457.9	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #8	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	5039.9	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #8	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	4130.3	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #8	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	6460.9	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #9	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5019.3	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #9	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	3988.6	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #9	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	6575.4	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #1	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4942.5	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #1	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4142.9	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #1	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	6243.0	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #10	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5074.3	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #10	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	3986.3	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #10	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	6228.5	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #11	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5070.2	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #11	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4151.2	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #11	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	6145.0	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #12	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5067.8	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #12	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	3997.2	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #12	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	6223.9	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #13	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	5070.4	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #13	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	4140.1	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #13	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	6145.0	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #14	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5079.4	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #14	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	3986.4	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #14	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	6232.2	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #15	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5246.5	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #15	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	3977.8	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #15	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	6126.2	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #2	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	4949.9	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #2	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	4382.5	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #2	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	6155.6	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #3	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)C(CC)=C3C	4932.3	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #3	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)C(CC)=C3C	4130.6	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #3	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)C(CC)=C3C	6244.5	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #4	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	4944.7	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #4	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	4121.1	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #4	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	6247.5	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #5	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4931.1	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #5	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4008.2	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #5	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C)=C(C)/C(=C/C(=C1C)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	6336.7	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #6	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4942.5	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #6	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4123.9	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #6	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	6248.2	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #7	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	5063.2	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #7	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	4150.9	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #7	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1C)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	6138.9	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #8	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5069.3	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #8	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	3997.1	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #8	CCC1=C2/C=C3/C(C)=C(CC)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	6223.9	Standard polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #9	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	5065.8	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #9	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	4140.5	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #9	CCC1=C2/C=C3\[NH]/C(=C\C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1C)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)C(CC)=C3C	6141.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5254742

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

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (HMDB0260021)

MOL for HMDB0260021 (3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

3D MOL for HMDB0260021 (3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

3D SDF for HMDB0260021 (3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

3D-SDF for HMDB0260021 (3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

PDB for HMDB0260021 (3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

3D PDB for HMDB0260021 (3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

SMILES for HMDB0260021 (3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

INCHI for HMDB0260021 (3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

Structure for HMDB0260021 (3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

3D Structure for HMDB0260021 (3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra