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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:03:41 UTC

Update Date

2021-09-26 23:17:54 UTC

HMDB ID

HMDB0260009

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[18-(2-Carboxyethyl)-3,8,13,17-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)-5,10,15,19-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)-3,8,13,17-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)-3,8,13,17-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


  Mrv1652309122101042D          

 38 42  0  0  0  0            999 V2000
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  7 38  1  0  0  0  0
M  END

HMDB0260009
     RDKit          3D
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-...
 70 74  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309122101042D          

 38 42  0  0  0  0            999 V2000
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 15 31  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 13 37  1  0  0  0  0
  7 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260009

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C/C2=C/C3=C(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/C30H32N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,31-34H,5-8H2,1-4H3,(H,35,36)(H,37,38)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-

> <INCHI_KEY>
KRFBMYAPJPBBSU-LMKUSPAJSA-N

> <FORMULA>
C30H32N4O4

> <MOLECULAR_WEIGHT>
512.61

> <EXACT_MASS>
512.242355526

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
59.97850035489382

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-5,10,15,19-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>
3.49

> <JCHEM_LOGP>
6.677463564666665

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.757143885513018

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.150217626353978

> <JCHEM_POLAR_SURFACE_AREA>
137.76

> <JCHEM_REFRACTIVITY>
147.95400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[20-(2-carboxyethyl)-5,10,15,19-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

$$$$

HMDB0260009
     RDKit          3D
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-...
 70 74  0  0  0  0  0  0  0  0999 V2000
    5.6220    0.6344    2.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196    1.0911    1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    2.1040    2.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    2.2376    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3378    0.2225 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606    0.6225    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.5900    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812   -1.5887   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265   -2.1101   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -2.9030   -2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -3.7029   -3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -2.8014   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -2.0106   -0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -3.3040   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -2.4796   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.1717   -0.9318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -0.8636   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -2.0266    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -2.2114    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -2.2612    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5873   -2.4429    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6886   -2.5094    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193   -2.5404    2.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -3.0364    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -4.4663    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    0.4667   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    1.5751    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    1.5596    1.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    2.7850    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    3.5710   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    4.9913   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    2.7803   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032    3.2098   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    3.5373   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    3.9769   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131    4.2862   -0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621    4.0309   -2.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    3.1852    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793    0.6584    3.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300   -0.4290    2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515    1.2300    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    2.6787    3.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551    1.2421   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037   -0.7082    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -1.9594   -2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -4.1877   -3.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -4.5512   -3.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -3.0765   -4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -1.8331    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -4.3048   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.4713   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -3.1022    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -1.2773    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586   -1.3468   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -3.0943   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815   -3.4018    2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -4.6071    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   -4.7089    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365   -5.0974   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012    0.5925   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007    0.7733    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    5.3660   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972    5.5722    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    5.0970   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006    4.0889   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401    2.3314   -1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986    2.7420    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    4.4190    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893    4.2032   -2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    4.2000    1.5821 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  1  0
 17 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 29 38  2  0
  6  2  2  0
 13  8  1  0
 24 15  2  0
 32 27  1  0
 38  4  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  5 43  1  0
  7 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 34 68  1  0
 37 69  1  0
 38 70  1  0
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      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.995   5.263   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.819   6.257   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.091   7.773   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.914   8.766   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.540   8.295   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.773   6.335   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.007   7.857   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.442   8.416   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.805   8.821   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.310   3.057   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   38                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14   37                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23                                                       
CONECT   23   22    2   24                                                  
CONECT   24   23    4                                                       
CONECT   25   19                                                            
CONECT   26   18   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   15   12                                                       
CONECT   32   14   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   13                                                            
CONECT   38    7                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0260009
HETATM    1  C1  UNL     1       5.622   0.634   2.876  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.520   1.091   1.963  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.658   2.104   2.265  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.785   2.238   1.159  1.00  0.00           C  
HETATM    5  N1  UNL     1       3.122   1.338   0.222  1.00  0.00           N  
HETATM    6  C5  UNL     1       4.161   0.623   0.681  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.830  -0.590   0.106  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.081  -1.589  -0.470  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.426  -2.110  -1.709  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.361  -2.903  -2.079  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.269  -3.703  -3.356  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.453  -2.801  -1.037  1.00  0.00           C  
HETATM   13  N2  UNL     1       2.881  -2.011  -0.035  1.00  0.00           N  
HETATM   14  C12 UNL     1       1.178  -3.304  -1.158  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.006  -2.480  -0.756  1.00  0.00           C  
HETATM   16  N3  UNL     1      -0.257  -1.172  -0.932  1.00  0.00           N  
HETATM   17  C14 UNL     1      -1.382  -0.864  -0.268  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.893  -2.027   0.354  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.122  -2.211   1.177  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.343  -2.261   0.267  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.587  -2.443   1.044  1.00  0.00           C  
HETATM   22  O1  UNL     1      -6.689  -2.509   0.484  1.00  0.00           O  
HETATM   23  O2  UNL     1      -5.519  -2.540   2.424  1.00  0.00           O  
HETATM   24  C19 UNL     1      -1.024  -3.036   0.043  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.198  -4.466   0.498  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.028   0.467  -0.020  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.263   1.575   0.273  1.00  0.00           C  
HETATM   28  N4  UNL     1      -0.149   1.560   1.028  1.00  0.00           N  
HETATM   29  C23 UNL     1       0.370   2.785   0.828  1.00  0.00           C  
HETATM   30  C24 UNL     1      -0.400   3.571  -0.015  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.192   4.991  -0.471  1.00  0.00           C  
HETATM   32  C26 UNL     1      -1.469   2.780  -0.378  1.00  0.00           C  
HETATM   33  C27 UNL     1      -2.603   3.210  -1.280  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.755   3.537  -0.356  1.00  0.00           C  
HETATM   35  C29 UNL     1      -4.955   3.977  -1.122  1.00  0.00           C  
HETATM   36  O3  UNL     1      -6.013   4.286  -0.523  1.00  0.00           O  
HETATM   37  O4  UNL     1      -4.862   4.031  -2.494  1.00  0.00           O  
HETATM   38  C30 UNL     1       1.625   3.185   1.226  1.00  0.00           C  
HETATM   39  H1  UNL     1       5.279   0.658   3.930  1.00  0.00           H  
HETATM   40  H2  UNL     1       5.830  -0.429   2.644  1.00  0.00           H  
HETATM   41  H3  UNL     1       6.551   1.230   2.715  1.00  0.00           H  
HETATM   42  H4  UNL     1       3.683   2.679   3.198  1.00  0.00           H  
HETATM   43  H5  UNL     1       2.655   1.242  -0.797  1.00  0.00           H  
HETATM   44  H6  UNL     1       5.904  -0.708   0.127  1.00  0.00           H  
HETATM   45  H7  UNL     1       5.343  -1.959  -2.304  1.00  0.00           H  
HETATM   46  H8  UNL     1       4.249  -4.188  -3.555  1.00  0.00           H  
HETATM   47  H9  UNL     1       2.566  -4.551  -3.117  1.00  0.00           H  
HETATM   48  H10 UNL     1       2.904  -3.077  -4.170  1.00  0.00           H  
HETATM   49  H11 UNL     1       2.407  -1.833   0.943  1.00  0.00           H  
HETATM   50  H12 UNL     1       1.064  -4.305  -1.552  1.00  0.00           H  
HETATM   51  H13 UNL     1       0.340  -0.471  -1.577  1.00  0.00           H  
HETATM   52  H14 UNL     1      -3.022  -3.102   1.790  1.00  0.00           H  
HETATM   53  H15 UNL     1      -3.231  -1.277   1.769  1.00  0.00           H  
HETATM   54  H16 UNL     1      -4.459  -1.347  -0.335  1.00  0.00           H  
HETATM   55  H17 UNL     1      -4.223  -3.094  -0.486  1.00  0.00           H  
HETATM   56  H18 UNL     1      -5.381  -3.402   2.913  1.00  0.00           H  
HETATM   57  H19 UNL     1      -0.830  -4.607   1.524  1.00  0.00           H  
HETATM   58  H20 UNL     1      -2.290  -4.709   0.507  1.00  0.00           H  
HETATM   59  H21 UNL     1      -0.637  -5.097  -0.200  1.00  0.00           H  
HETATM   60  H22 UNL     1      -3.101   0.593  -0.067  1.00  0.00           H  
HETATM   61  H23 UNL     1       0.201   0.773   1.720  1.00  0.00           H  
HETATM   62  H24 UNL     1       0.765   5.366  -0.089  1.00  0.00           H  
HETATM   63  H25 UNL     1      -0.997   5.572   0.037  1.00  0.00           H  
HETATM   64  H26 UNL     1      -0.350   5.097  -1.544  1.00  0.00           H  
HETATM   65  H27 UNL     1      -2.301   4.089  -1.846  1.00  0.00           H  
HETATM   66  H28 UNL     1      -2.840   2.331  -1.893  1.00  0.00           H  
HETATM   67  H29 UNL     1      -3.999   2.742   0.363  1.00  0.00           H  
HETATM   68  H30 UNL     1      -3.468   4.419   0.292  1.00  0.00           H  
HETATM   69  H31 UNL     1      -3.989   4.203  -2.984  1.00  0.00           H  
HETATM   70  H32 UNL     1       1.744   4.200   1.582  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    6    6
CONECT    3    4    4   42
CONECT    4    5   38
CONECT    5    6   43
CONECT    6    7
CONECT    7    8    8   44
CONECT    8    9   13
CONECT    9   10   10   45
CONECT   10   11   12
CONECT   11   46   47   48
CONECT   12   13   14   14
CONECT   13   49
CONECT   14   15   50
CONECT   15   16   24   24
CONECT   16   17   51
CONECT   17   18   18   26
CONECT   18   19   24
CONECT   19   20   52   53
CONECT   20   21   54   55
CONECT   21   22   22   23
CONECT   23   56
CONECT   24   25
CONECT   25   57   58   59
CONECT   26   27   27   60
CONECT   27   28   32
CONECT   28   29   61
CONECT   29   30   38   38
CONECT   30   31   32   32
CONECT   31   62   63   64
CONECT   32   33
CONECT   33   34   65   66
CONECT   34   35   67   68
CONECT   35   36   36   37
CONECT   37   69
CONECT   38   70
END

HMDB0260009
     RDKit          3D
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-...
 70 74  0  0  0  0  0  0  0  0999 V2000
    5.6220    0.6344    2.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196    1.0911    1.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    2.1040    2.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    2.2376    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3378    0.2225 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606    0.6225    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.5900    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812   -1.5887   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265   -2.1101   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -2.9030   -2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -3.7029   -3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -2.8014   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -2.0106   -0.0352 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -3.3040   -1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -2.4796   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.1717   -0.9318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -0.8636   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -2.0266    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -2.2114    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -2.2612    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5873   -2.4429    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6886   -2.5094    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193   -2.5404    2.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -3.0364    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -4.4663    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    0.4667   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    1.5751    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    1.5596    1.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    2.7850    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    3.5710   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    4.9913   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    2.7803   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032    3.2098   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    3.5373   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    3.9769   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131    4.2862   -0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621    4.0309   -2.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    3.1852    1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793    0.6584    3.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300   -0.4290    2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515    1.2300    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    2.6787    3.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551    1.2421   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037   -0.7082    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -1.9594   -2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -4.1877   -3.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -4.5512   -3.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -3.0765   -4.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -1.8331    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -4.3048   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.4713   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -3.1022    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -1.2773    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586   -1.3468   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -3.0943   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815   -3.4018    2.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -4.6071    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   -4.7089    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365   -5.0974   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012    0.5925   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007    0.7733    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    5.3660   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972    5.5722    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    5.0970   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006    4.0889   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401    2.3314   -1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986    2.7420    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    4.4190    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893    4.2032   -2.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442    4.2000    1.5821 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  1  0
 17 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 29 38  2  0
  6  2  2  0
 13  8  1  0
 24 15  2  0
 32 27  1  0
 38  4  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  5 43  1  0
  7 44  1  0
  9 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 34 68  1  0
 37 69  1  0
 38 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[20-(2-Carboxyethyl)-5,10,15,19-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)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate	Generator

Chemical Formula

C₃₀H₃₂N₄O₄

Average Molecular Weight

512.61

Monoisotopic Molecular Weight

512.242355526

IUPAC Name

3-[20-(2-carboxyethyl)-5,10,15,19-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)-5,10,15,19-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

CC1=C/C2=C/C3=C(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/C30H32N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,31-34H,5-8H2,1-4H3,(H,35,36)(H,37,38)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-

InChI Key

KRFBMYAPJPBBSU-LMKUSPAJSA-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	3.49	ALOGPS
logP	6.68	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.15	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	6	ChemAxon
Refractivity	147.95 m³·mol⁻¹	ChemAxon
Polarizability	59.98 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]+	224.785	32859911
AllCCS	[M+H-H2O]+	222.773	32859911
AllCCS	[M+Na]+	227.155	32859911
AllCCS	[M+NH4]+	226.629	32859911
AllCCS	[M-H]-	224.513	32859911
AllCCS	[M+Na-2H]-	225.545	32859911
AllCCS	[M+HCOO]-	226.845	32859911
DeepCCS	[M+H]+	233.55	30932474
DeepCCS	[M-H]-	231.268	30932474
DeepCCS	[M-2H]-	264.508	30932474
DeepCCS	[M+Na]+	239.439	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid	CC1=C/C2=C/C3=C(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	6865.1	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid	CC1=C/C2=C/C3=C(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	3195.4	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid	CC1=C/C2=C/C3=C(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	5535.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #1	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)[NH]3	4937.7	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #1	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)[NH]3	4398.4	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #1	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)[NH]3	6152.3	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #10	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	4987.3	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #10	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	4186.4	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #10	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	6159.4	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #11	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4979.0	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #11	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4248.5	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #11	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	6165.7	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #12	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	5001.1	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #12	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	4502.8	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #12	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	6054.1	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #13	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)[NH]3	4991.5	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #13	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)[NH]3	4163.0	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #13	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)[NH]3	6179.1	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #14	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4974.0	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #14	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4274.7	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #14	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	6154.0	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #15	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4961.0	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #15	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4021.3	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #15	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	6275.6	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #16	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	4993.9	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #16	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	4184.9	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #16	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	6164.4	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #17	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	5118.2	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #17	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	4330.3	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #17	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	6057.4	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #18	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5125.8	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #18	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4035.4	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #18	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	6176.6	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #19	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	5163.1	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #19	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	4243.0	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #19	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	6069.6	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #2	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4888.9	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #2	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4201.9	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #2	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	6255.8	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #20	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5131.1	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #20	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4049.7	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #20	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	6164.3	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #3	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	4905.9	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #3	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	4407.7	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #3	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	6135.5	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #4	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)[NH]4)[NH]3	4907.0	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #4	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)[NH]4)[NH]3	4112.8	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #4	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)[NH]4)[NH]3	6271.5	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #5	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)[NH]4)N3[Si](C)(C)C	4975.9	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #5	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)[NH]4)N3[Si](C)(C)C	4249.7	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #5	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)[NH]4)N3[Si](C)(C)C	6161.0	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #6	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)[NH]3	4988.0	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #6	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)[NH]3	4502.0	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #6	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)[NH]3	6046.3	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #7	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)[NH]3	4992.5	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #7	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)[NH]3	4165.4	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #7	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)[NH]3	6177.1	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #8	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	4962.9	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #8	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	4275.0	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #8	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	6146.2	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #9	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4961.5	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #9	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4023.0	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TMS,isomer #9	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	6273.5	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #1	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4875.3	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #1	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4209.9	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #1	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5958.6	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #10	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4989.1	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #10	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4033.3	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #10	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5940.5	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #11	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4984.3	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #11	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4257.6	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #11	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5864.3	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #12	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4991.0	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #12	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4019.5	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #12	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5955.6	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #13	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	5008.9	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #13	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	4185.9	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #13	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	5873.2	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #14	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4993.4	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #14	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4032.3	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #14	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5943.9	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #15	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5169.3	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #15	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4037.7	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #15	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5856.9	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #2	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	4885.7	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #2	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	4428.8	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #2	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	5869.2	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #3	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)[NH]3	4891.7	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #3	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)[NH]3	4134.1	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #3	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)[NH]3	5972.1	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #4	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4849.0	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #4	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4229.4	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #4	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5943.3	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #5	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4864.7	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #5	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4025.8	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #5	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	6044.2	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #6	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	4875.2	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #6	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	4154.6	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #6	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	5955.6	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #7	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	4979.3	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #7	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	4259.5	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #7	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)N3[Si](C)(C)C	5858.3	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #8	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4994.5	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #8	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4020.9	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #8	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5955.6	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #9	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	5004.5	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #9	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	4187.7	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,4TMS,isomer #9	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	5870.0	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #1	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4869.4	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #1	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4205.9	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #1	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5687.5	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #2	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4873.8	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #2	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	4011.1	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #2	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)[NH]4)N3[Si](C)(C)C	5759.8	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #3	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	4885.4	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #3	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	4141.6	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #3	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)[NH]3	5697.1	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #4	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4867.1	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #4	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4023.7	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #4	CC1=C2/C=C3/C=C(C)/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(=C1)[NH]2)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5747.6	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #5	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5022.4	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #5	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4013.3	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #5	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5661.1	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #6	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5025.8	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #6	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	4013.8	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,5TMS,isomer #6	CC1=C2/C=C3/C=C(C)/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(=C1)N2[Si](C)(C)C)N5[Si](C)(C)C)N4[Si](C)(C)C)N3[Si](C)(C)C	5662.4	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #1	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]4)[NH]3	5479.5	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #1	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]4)[NH]3	4887.4	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #1	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]4)[NH]3	6236.4	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #10	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]3	5495.7	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #10	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]3	4680.5	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #10	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]3	6178.5	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #11	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	5494.6	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #11	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	4708.2	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #11	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	6177.2	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #12	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]3	5498.2	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #12	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]3	4971.3	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #12	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]3	6125.1	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #13	CC1=C2/C=C3/C=C(C)/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)/C(=C/C(=C1)N2[Si](C)(C)C(C)(C)C)N5[Si](C)(C)C(C)(C)C)[NH]4)[NH]3	5507.5	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #13	CC1=C2/C=C3/C=C(C)/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)/C(=C/C(=C1)N2[Si](C)(C)C(C)(C)C)N5[Si](C)(C)C(C)(C)C)[NH]4)[NH]3	4652.7	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #13	CC1=C2/C=C3/C=C(C)/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)/C(=C/C(=C1)N2[Si](C)(C)C(C)(C)C)N5[Si](C)(C)C(C)(C)C)[NH]4)[NH]3	6190.9	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #14	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	5474.7	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #14	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	4737.5	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #14	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	6170.0	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #15	CC1=C2/C=C3/C=C(C)/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)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	5472.4	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #15	CC1=C2/C=C3/C=C(C)/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)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	4512.7	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #15	CC1=C2/C=C3/C=C(C)/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)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	6224.2	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #16	CC1=C2/C=C3/C=C(C)/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)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]3	5500.6	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #16	CC1=C2/C=C3/C=C(C)/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)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]3	4680.2	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #16	CC1=C2/C=C3/C=C(C)/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)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]3	6181.7	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #17	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	5559.5	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #17	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	4776.2	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #17	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	6053.5	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #18	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C(C)(C)C)N5[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	5577.5	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #18	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C(C)(C)C)N5[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	4522.5	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #18	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C(C)(C)C)N5[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	6112.3	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #19	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C(C)(C)C)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]3	5593.5	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #19	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C(C)(C)C)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]3	4724.5	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #19	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C(C)(C)C)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]3	6066.1	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #2	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	5433.2	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #2	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	4674.7	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #2	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	6278.0	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #20	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	5573.4	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #20	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	4549.0	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #20	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	6104.7	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #3	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]3	5449.8	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #3	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]3	4903.6	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #3	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]3	6223.3	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #4	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)[NH]4)[NH]3	5445.7	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #4	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)[NH]4)[NH]3	4614.2	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #4	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5/C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)[NH]4)[NH]3	6294.4	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #5	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O)[NH]4)N3[Si](C)(C)C(C)(C)C	5494.0	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #5	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O)[NH]4)N3[Si](C)(C)C(C)(C)C	4708.4	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #5	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O)[NH]4)N3[Si](C)(C)C(C)(C)C	6174.5	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #6	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C(C)(C)C)[NH]3	5490.8	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #6	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C(C)(C)C)[NH]3	4970.3	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #6	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C(C)(C)C)[NH]3	6119.4	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #7	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C(C)(C)C)N5[Si](C)(C)C(C)(C)C)[NH]4)[NH]3	5508.2	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #7	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C(C)(C)C)N5[Si](C)(C)C(C)(C)C)[NH]4)[NH]3	4653.1	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #7	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)N2[Si](C)(C)C(C)(C)C)N5[Si](C)(C)C(C)(C)C)[NH]4)[NH]3	6191.1	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #8	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	5468.4	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #8	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	4737.8	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #8	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5\[NH]/C(=C\C(=C1)[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C	6164.1	Standard polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #9	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	5474.0	Semi standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #9	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	4513.5	Standard non polar	33892256
3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid,3TBDMS,isomer #9	CC1=C2/C=C3/C=C(C)/C(=C/C4=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C5/C(CCC(=O)O)=C(C)/C(=C/C(=C1)[NH]2)N5[Si](C)(C)C(C)(C)C)[NH]4)N3[Si](C)(C)C(C)(C)C	6224.4	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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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)-3,8,13,17-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

5254741

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)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (HMDB0260009)

MOL for HMDB0260009 (3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

3D MOL for HMDB0260009 (3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

3D SDF for HMDB0260009 (3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

3D-SDF for HMDB0260009 (3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

PDB for HMDB0260009 (3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

3D PDB for HMDB0260009 (3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

SMILES for HMDB0260009 (3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

INCHI for HMDB0260009 (3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

Structure for HMDB0260009 (3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

3D Structure for HMDB0260009 (3-[18-(2-Carboxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra