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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-07-26 09:48:04 UTC

Update Date

2020-02-26 21:24:30 UTC

HMDB ID

HMDB0003323

Secondary Accession Numbers

HMDB03323

Metabolite Identification

Common Name

Biotripyrrin-a

Description

Biotripyrrin-a and biotripyrrin-b, bilirubin metabolites, are novel tripyrrole biocompounds and belong to a third group of bile pigments following biliverdin and bilirubin. They are regioisomers of each other. -- Yamaguchi T et al., J Biochem (Tokyo). 1994 Aug;116(2):298-303. PMID 7822247 . These metabolites are recognized by an anti-bilirubin monoclonal antibody, 24G7, but are neg. in the diazo reaction. (PubMed ID 9836731 ).

Structure

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

Untitled Document-1
  Mrv0541 02231219412D          

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   -1.9360   -1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0003323
     RDKit          3D
Biotripyrrin-a
 61 63  0  0  0  0  0  0  0  0999 V2000
    2.3725    0.3019    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Untitled Document-1
  Mrv0541 02231219412D          

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M  END
> <DATABASE_ID>
HMDB0003323

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCC(O)=O)\C(NC1=O)=C/C1=C(CCC(O)=O)C(C)=C(N1)\C=C1\NC(=O)C(C)=C1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26H,1,6-9H2,2-4H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)/b19-10+,21-11+

> <INCHI_KEY>
DXWHHYOVLWSVQD-WOEXBRBNSA-N

> <FORMULA>
C25H27N3O6

> <MOLECULAR_WEIGHT>
465.4984

> <EXACT_MASS>
465.189985611

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.25102579522614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.3246115346666667

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.510948912510276

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9083894153370298

> <JCHEM_PKA_STRONGEST_BASIC>
-2.697439411054517

> <JCHEM_POLAR_SURFACE_AREA>
148.58999999999997

> <JCHEM_REFRACTIVITY>
129.65309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-4-methyl-5-oxo-1H-pyrrol-3-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003323
     RDKit          3D
Biotripyrrin-a
 61 63  0  0  0  0  0  0  0  0999 V2000
    2.3725    0.3019    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    1.4224    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.8725    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    3.7510    2.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    3.5747    3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    5.1054    1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    6.1276    2.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    4.9277    0.8315 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.5079    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    2.8896   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353    1.5733   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    0.9888   -0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -0.1118   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -0.8245   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -1.3916   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -2.0814   -0.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -2.5210    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -3.1588    1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -2.1305    1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -2.3900    3.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -1.4639    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -1.1164    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -1.9051    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -3.4139    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -3.9084    1.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489   -4.1990    0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -0.2542   -1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186   -1.3456   -3.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -0.8922   -4.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701   -1.6499   -5.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -2.6634   -5.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -1.0197   -6.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.6962   -1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    0.8837   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -0.5944    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -0.2186    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    1.3208    2.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.5832    3.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048    4.2965    3.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977    4.0162    4.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    5.6542    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    3.7090   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    1.4214    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -0.9658   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090   -2.2118   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -1.7368    3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489   -2.2269    3.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -3.4637    3.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -1.3571    2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -0.0246    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -1.7327    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -1.8296    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -4.6451    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -2.2404   -2.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -1.5293   -3.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.1748   -4.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -0.7775   -4.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -0.6360   -6.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    1.5915   -3.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -0.1084   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    1.3496   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 13 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 27 33  1  0
 33 34  1  0
  9  3  1  0
 33 11  2  0
 21 15  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  8 41  1  0
 10 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 26 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 32 58  1  0
 34 59  1  0
 34 60  1  0
 34 61  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-1                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      -5.772  -1.581   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.240  -1.420   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.614  -2.827   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.758  -3.857   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.092  -3.087   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.111  -4.852   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.632  -4.611   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.107  -3.147   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.441  -6.290   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.858  -3.655   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -7.499  -3.713   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.597  -5.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.470  -0.086   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.025  -1.332   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.930  -0.086   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.025   1.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.440   0.684   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.440  -0.856   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.685   1.589   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.685  -1.761   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.848  -1.717   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.514  -0.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.835   0.559   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.366   0.721   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.993  -0.686   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.499  -1.007   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.136   2.054   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.804   1.704   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.280   3.168   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.501   2.625   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.412   3.714   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.811   5.201   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.298   5.600   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.278   6.290   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    1   11                                                  
CONECT    6    7    9   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    5                                                            
CONECT   12    4                                                            
CONECT   13   15    2                                                       
CONECT   14   15   18                                                       
CONECT   15   14   16   13                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   14   20                                                  
CONECT   19   17                                                            
CONECT   20   22   18                                                       
CONECT   21   22   25                                                       
CONECT   22   21   23   20                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   21   26                                                  
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   29   23                                                       
CONECT   29   28                                                            
CONECT   30   31   16                                                       
CONECT   31   30   32                                                       
CONECT   32   33   34   31                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0003323
HETATM    1  C1  UNL     1       2.373   0.302   1.377  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.395   1.422   1.787  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.141   2.873   1.565  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.613   3.751   2.435  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.419   3.575   3.683  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.185   5.105   1.997  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.493   6.128   2.613  1.00  0.00           O  
HETATM    8  N1  UNL     1       1.421   4.928   0.832  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.380   3.508   0.548  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.683   2.890  -0.404  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.435   1.573  -0.748  1.00  0.00           C  
HETATM   12  N2  UNL     1      -0.801   0.989  -0.549  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.017  -0.112  -1.261  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.253  -0.824  -1.320  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.897  -1.392  -0.335  1.00  0.00           C  
HETATM   16  N3  UNL     1      -4.164  -2.081  -0.416  1.00  0.00           N  
HETATM   17  C13 UNL     1      -4.506  -2.521   0.858  1.00  0.00           C  
HETATM   18  O2  UNL     1      -5.577  -3.159   1.136  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.464  -2.131   1.755  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.410  -2.390   3.229  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.482  -1.464   1.086  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.207  -1.116   1.680  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.027  -1.905   1.184  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.275  -3.414   1.245  1.00  0.00           C  
HETATM   25  O3  UNL     1      -1.308  -3.908   1.572  1.00  0.00           O  
HETATM   26  O4  UNL     1       0.849  -4.199   0.858  1.00  0.00           O  
HETATM   27  C20 UNL     1       0.146  -0.254  -1.948  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.419  -1.346  -3.016  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.219  -0.892  -4.258  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.070  -1.650  -5.508  1.00  0.00           C  
HETATM   31  O5  UNL     1       0.499  -2.663  -5.784  1.00  0.00           O  
HETATM   32  O6  UNL     1      -0.772  -1.020  -6.630  1.00  0.00           O  
HETATM   33  C24 UNL     1       1.071   0.696  -1.709  1.00  0.00           C  
HETATM   34  C25 UNL     1       2.434   0.884  -2.238  1.00  0.00           C  
HETATM   35  H1  UNL     1       2.709  -0.594   2.044  1.00  0.00           H  
HETATM   36  H2  UNL     1       2.181  -0.219   0.397  1.00  0.00           H  
HETATM   37  H3  UNL     1       2.557   1.321   2.993  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.782   2.583   3.856  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.305   4.296   3.645  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.798   4.016   4.524  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.953   5.654   0.245  1.00  0.00           H  
HETATM   42  H8  UNL     1       0.254   3.709  -1.114  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.525   1.421   0.101  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.775  -0.966  -2.309  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.709  -2.212  -1.323  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.772  -1.737   3.794  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.449  -2.227   3.663  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.142  -3.464   3.367  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.245  -1.357   2.785  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.974  -0.025   1.743  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.424  -1.733   0.253  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.745  -1.830   2.048  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.453  -4.645   1.565  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.061  -2.240  -2.556  1.00  0.00           H  
HETATM   55  H21 UNL     1       1.501  -1.529  -3.053  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.074   0.175  -4.534  1.00  0.00           H  
HETATM   57  H23 UNL     1      -1.328  -0.777  -4.017  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.686  -0.636  -6.301  1.00  0.00           H  
HETATM   59  H25 UNL     1       2.457   1.591  -3.117  1.00  0.00           H  
HETATM   60  H26 UNL     1       2.869  -0.108  -2.533  1.00  0.00           H  
HETATM   61  H27 UNL     1       3.096   1.350  -1.482  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3   37
CONECT    3    4    4    9
CONECT    4    5    6
CONECT    5   38   39   40
CONECT    6    7    7    8
CONECT    8    9   41
CONECT    9   10   10
CONECT   10   11   42
CONECT   11   12   33   33
CONECT   12   13   43
CONECT   13   14   27   27
CONECT   14   15   15   44
CONECT   15   16   21
CONECT   16   17   45
CONECT   17   18   18   19
CONECT   19   20   21   21
CONECT   20   46   47   48
CONECT   21   22
CONECT   22   23   49   50
CONECT   23   24   51   52
CONECT   24   25   25   26
CONECT   26   53
CONECT   27   28   33
CONECT   28   29   54   55
CONECT   29   30   56   57
CONECT   30   31   31   32
CONECT   32   58
CONECT   33   34
CONECT   34   59   60   61
END

HMDB0003323
     RDKit          3D
Biotripyrrin-a
 61 63  0  0  0  0  0  0  0  0999 V2000
    2.3725    0.3019    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    1.4224    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.8725    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    3.7510    2.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193    3.5747    3.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    5.1054    1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    6.1276    2.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    4.9277    0.8315 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.5079    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    2.8896   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353    1.5733   -0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    0.9888   -0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -0.1118   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -0.8245   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -1.3916   -0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -2.0814   -0.4164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -2.5210    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -3.1588    1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -2.1305    1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098   -2.3900    3.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -1.4639    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -1.1164    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -1.9051    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -3.4139    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -3.9084    1.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489   -4.1990    0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457   -0.2542   -1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186   -1.3456   -3.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -0.8922   -4.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701   -1.6499   -5.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -2.6634   -5.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -1.0197   -6.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.6962   -1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    0.8837   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -0.5944    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -0.2186    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    1.3208    2.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.5832    3.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048    4.2965    3.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977    4.0162    4.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    5.6542    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    3.7090   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    1.4214    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -0.9658   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090   -2.2118   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -1.7368    3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489   -2.2269    3.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -3.4637    3.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -1.3571    2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -0.0246    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -1.7327    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -1.8296    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -4.6451    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -2.2404   -2.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -1.5293   -3.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.1748   -4.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -0.7775   -4.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -0.6360   -6.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    1.5915   -3.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -0.1084   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    1.3496   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 13 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 27 33  1  0
 33 34  1  0
  9  3  1  0
 33 11  2  0
 21 15  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  8 41  1  0
 10 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 26 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 32 58  1  0
 34 59  1  0
 34 60  1  0
 34 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(Z,Z)-2-[[3-(2-Carboxyethyl)-5-[(3-ethenyl-1,5-dihydro-4-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-2,5-dihydro-4-methyl-5-oxo-1H-pyrrole-3-propanoate	HMDB
(Z,Z)-2-[[3-(2-Carboxyethyl)-5-[(3-ethenyl-1,5-dihydro-4-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-2,5-dihydro-4-methyl-5-oxo-1H-pyrrole-3-propanoic acid	HMDB
1,14,15,17-Tetrahydro-2,7,13-trimethyl-1,14- dioxo-3-vinyl-16H-tripyrrin-8,12-dipropionate	HMDB
1,14,15,17-Tetrahydro-2,7,13-trimethyl-1,14- dioxo-3-vinyl-16H-tripyrrin-8,12-dipropionic acid	HMDB
Biotripyrrin a	HMDB
3-(2-{[(2E)-3-(2-carboxyethyl)-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoate	HMDB
Biotripyrrin-a	MeSH

Chemical Formula

C₂₅H₂₇N₃O₆

Average Molecular Weight

465.4984

Monoisotopic Molecular Weight

465.189985611

IUPAC Name

3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid

Traditional Name

3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-4-methyl-5-oxo-1H-pyrrol-3-yl]propanoic acid

CAS Registry Number

158649-79-7

SMILES

CC1=C(CCC(O)=O)\C(NC1=O)=C/C1=C(CCC(O)=O)C(C)=C(N1)\C=C1\NC(=O)C(C)=C1C=C

InChI Identifier

InChI=1S/C25H27N3O6/c1-5-15-13(3)24(33)27-19(15)10-18-12(2)16(6-8-22(29)30)20(26-18)11-21-17(7-9-23(31)32)14(4)25(34)28-21/h5,10-11,26H,1,6-9H2,2-4H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)/b19-10+,21-11+

InChI Key

DXWHHYOVLWSVQD-WOEXBRBNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Substituted pyrroles

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Substituted pyrrole
Pyrroline
Heteroaromatic compound
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0003323)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.03 g/L	ALOGPS
logP	2.24	ALOGPS
logP	1.32	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	148.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	129.65 m³·mol⁻¹	ChemAxon
Polarizability	49.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	205.715	30932474
DeepCCS	[M-H]-	203.32	30932474
DeepCCS	[M-2H]-	236.203	30932474
DeepCCS	[M+Na]+	211.628	30932474
AllCCS	[M+H]+	213.2	32859911
AllCCS	[M+H-H2O]+	210.9	32859911
AllCCS	[M+NH4]+	215.3	32859911
AllCCS	[M+Na]+	215.9	32859911
AllCCS	[M-H]-	214.9	32859911
AllCCS	[M+Na-2H]-	216.2	32859911
AllCCS	[M+HCOO]-	217.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Biotripyrrin-a	CC1=C(CCC(O)=O)\C(NC1=O)=C/C1=C(CCC(O)=O)C(C)=C(N1)\C=C1\NC(=O)C(C)=C1C=C	6286.3	Standard polar	33892256
Biotripyrrin-a	CC1=C(CCC(O)=O)\C(NC1=O)=C/C1=C(CCC(O)=O)C(C)=C(N1)\C=C1\NC(=O)C(C)=C1C=C	3543.0	Standard non polar	33892256
Biotripyrrin-a	CC1=C(CCC(O)=O)\C(NC1=O)=C/C1=C(CCC(O)=O)C(C)=C(N1)\C=C1\NC(=O)C(C)=C1C=C	4808.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Biotripyrrin-a,1TMS,isomer #1	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C)[NH]1	4422.0	Semi standard non polar	33892256
Biotripyrrin-a,1TMS,isomer #2	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)[NH]1	4399.7	Semi standard non polar	33892256
Biotripyrrin-a,1TMS,isomer #3	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C)[NH]1	4283.4	Semi standard non polar	33892256
Biotripyrrin-a,1TMS,isomer #4	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)N1[Si](C)(C)C	4503.6	Semi standard non polar	33892256
Biotripyrrin-a,1TMS,isomer #5	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)[NH]1	4280.1	Semi standard non polar	33892256
Biotripyrrin-a,2TMS,isomer #1	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C)[NH]1	4262.5	Semi standard non polar	33892256
Biotripyrrin-a,2TMS,isomer #10	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)N1[Si](C)(C)C	4281.4	Semi standard non polar	33892256
Biotripyrrin-a,2TMS,isomer #2	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C)[NH]1	4165.9	Semi standard non polar	33892256
Biotripyrrin-a,2TMS,isomer #3	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4400.9	Semi standard non polar	33892256
Biotripyrrin-a,2TMS,isomer #4	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)[NH]1	4154.4	Semi standard non polar	33892256
Biotripyrrin-a,2TMS,isomer #5	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)[NH]1	4149.3	Semi standard non polar	33892256
Biotripyrrin-a,2TMS,isomer #6	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)N1[Si](C)(C)C	4382.6	Semi standard non polar	33892256
Biotripyrrin-a,2TMS,isomer #7	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C)[NH]1	4149.8	Semi standard non polar	33892256
Biotripyrrin-a,2TMS,isomer #8	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C)[NH]1	3996.8	Semi standard non polar	33892256
Biotripyrrin-a,2TMS,isomer #9	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	4268.9	Semi standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C)[NH]1	4050.7	Semi standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C)[NH]1	3740.5	Standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C)[NH]1	5471.7	Standard polar	33892256
Biotripyrrin-a,3TMS,isomer #10	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	4070.2	Semi standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #10	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	3669.6	Standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #10	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	5177.5	Standard polar	33892256
Biotripyrrin-a,3TMS,isomer #2	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4253.0	Semi standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #2	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4001.0	Standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #2	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C)N1[Si](C)(C)C	5791.3	Standard polar	33892256
Biotripyrrin-a,3TMS,isomer #3	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)[NH]1	4045.7	Semi standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #3	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)[NH]1	3739.9	Standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #3	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)[NH]1	5532.6	Standard polar	33892256
Biotripyrrin-a,3TMS,isomer #4	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4204.5	Semi standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #4	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3826.2	Standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #4	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C)N1[Si](C)(C)C	5479.2	Standard polar	33892256
Biotripyrrin-a,3TMS,isomer #5	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)[NH]1	3927.2	Semi standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #5	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)[NH]1	3576.2	Standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #5	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)[NH]1	5153.0	Standard polar	33892256
Biotripyrrin-a,3TMS,isomer #6	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	4180.3	Semi standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #6	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	3832.5	Standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #6	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	5544.3	Standard polar	33892256
Biotripyrrin-a,3TMS,isomer #7	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)N1[Si](C)(C)C	4190.7	Semi standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #7	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)N1[Si](C)(C)C	3837.2	Standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #7	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)N1[Si](C)(C)C	5456.4	Standard polar	33892256
Biotripyrrin-a,3TMS,isomer #8	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C)[NH]1	3902.1	Semi standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #8	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C)[NH]1	3588.4	Standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #8	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C)[NH]1	5145.5	Standard polar	33892256
Biotripyrrin-a,3TMS,isomer #9	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	4165.9	Semi standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #9	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	3841.8	Standard non polar	33892256
Biotripyrrin-a,3TMS,isomer #9	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	5528.5	Standard polar	33892256
Biotripyrrin-a,4TMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4120.6	Semi standard non polar	33892256
Biotripyrrin-a,4TMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3840.4	Standard non polar	33892256
Biotripyrrin-a,4TMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C)N1[Si](C)(C)C	5192.9	Standard polar	33892256
Biotripyrrin-a,4TMS,isomer #2	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)[NH]1	3885.1	Semi standard non polar	33892256
Biotripyrrin-a,4TMS,isomer #2	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)[NH]1	3603.5	Standard non polar	33892256
Biotripyrrin-a,4TMS,isomer #2	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)[NH]1	4851.8	Standard polar	33892256
Biotripyrrin-a,4TMS,isomer #3	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	4101.4	Semi standard non polar	33892256
Biotripyrrin-a,4TMS,isomer #3	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	3841.2	Standard non polar	33892256
Biotripyrrin-a,4TMS,isomer #3	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	5263.9	Standard polar	33892256
Biotripyrrin-a,4TMS,isomer #4	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	4012.0	Semi standard non polar	33892256
Biotripyrrin-a,4TMS,isomer #4	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	3678.5	Standard non polar	33892256
Biotripyrrin-a,4TMS,isomer #4	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	4886.7	Standard polar	33892256
Biotripyrrin-a,4TMS,isomer #5	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	3985.1	Semi standard non polar	33892256
Biotripyrrin-a,4TMS,isomer #5	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	3687.8	Standard non polar	33892256
Biotripyrrin-a,4TMS,isomer #5	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	4873.2	Standard polar	33892256
Biotripyrrin-a,5TMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	3952.4	Semi standard non polar	33892256
Biotripyrrin-a,5TMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	3697.6	Standard non polar	33892256
Biotripyrrin-a,5TMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C)=C(C)C(=O)N2[Si](C)(C)C)N1[Si](C)(C)C	4617.2	Standard polar	33892256
Biotripyrrin-a,1TBDMS,isomer #1	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]1	4631.3	Semi standard non polar	33892256
Biotripyrrin-a,1TBDMS,isomer #2	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)[NH]1	4603.6	Semi standard non polar	33892256
Biotripyrrin-a,1TBDMS,isomer #3	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)[NH]1	4482.9	Semi standard non polar	33892256
Biotripyrrin-a,1TBDMS,isomer #4	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)N1[Si](C)(C)C(C)(C)C	4638.8	Semi standard non polar	33892256
Biotripyrrin-a,1TBDMS,isomer #5	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)[NH]1	4493.1	Semi standard non polar	33892256
Biotripyrrin-a,2TBDMS,isomer #1	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]1	4660.3	Semi standard non polar	33892256
Biotripyrrin-a,2TBDMS,isomer #10	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)N1[Si](C)(C)C(C)(C)C	4665.6	Semi standard non polar	33892256
Biotripyrrin-a,2TBDMS,isomer #2	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]1	4561.6	Semi standard non polar	33892256
Biotripyrrin-a,2TBDMS,isomer #3	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4709.8	Semi standard non polar	33892256
Biotripyrrin-a,2TBDMS,isomer #4	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)[NH]1	4544.0	Semi standard non polar	33892256
Biotripyrrin-a,2TBDMS,isomer #5	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)[NH]1	4539.4	Semi standard non polar	33892256
Biotripyrrin-a,2TBDMS,isomer #6	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)N1[Si](C)(C)C(C)(C)C	4685.3	Semi standard non polar	33892256
Biotripyrrin-a,2TBDMS,isomer #7	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)[NH]1	4532.2	Semi standard non polar	33892256
Biotripyrrin-a,2TBDMS,isomer #8	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)[NH]1	4463.1	Semi standard non polar	33892256
Biotripyrrin-a,2TBDMS,isomer #9	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4646.7	Semi standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]1	4626.1	Semi standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]1	4244.0	Standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #1	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]1	5411.2	Standard polar	33892256
Biotripyrrin-a,3TBDMS,isomer #10	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4701.8	Semi standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #10	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4189.9	Standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #10	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	5114.2	Standard polar	33892256
Biotripyrrin-a,3TBDMS,isomer #2	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4757.9	Semi standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #2	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4486.7	Standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #2	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	5766.8	Standard polar	33892256
Biotripyrrin-a,3TBDMS,isomer #3	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)[NH]1	4621.1	Semi standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #3	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)[NH]1	4247.0	Standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #3	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)[NH]1	5480.9	Standard polar	33892256
Biotripyrrin-a,3TBDMS,isomer #4	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4737.2	Semi standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #4	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4315.3	Standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #4	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	5413.5	Standard polar	33892256
Biotripyrrin-a,3TBDMS,isomer #5	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)[NH]1	4550.9	Semi standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #5	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)[NH]1	4113.3	Standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #5	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)[NH]1	5100.8	Standard polar	33892256
Biotripyrrin-a,3TBDMS,isomer #6	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4728.7	Semi standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #6	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4324.6	Standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #6	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O)=C(/C=C2\C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	5485.8	Standard polar	33892256
Biotripyrrin-a,3TBDMS,isomer #7	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)N1[Si](C)(C)C(C)(C)C	4720.0	Semi standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #7	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)N1[Si](C)(C)C(C)(C)C	4325.6	Standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #7	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2/NC(=O)C(C)=C2CCC(=O)O)N1[Si](C)(C)C(C)(C)C	5393.4	Standard polar	33892256
Biotripyrrin-a,3TBDMS,isomer #8	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)[NH]1	4527.4	Semi standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #8	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)[NH]1	4121.6	Standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #8	C=CC1=C(C)C(=O)N([Si](C)(C)C(C)(C)C)/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)[NH]1	5092.3	Standard polar	33892256
Biotripyrrin-a,3TBDMS,isomer #9	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4718.2	Semi standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #9	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4333.6	Standard non polar	33892256
Biotripyrrin-a,3TBDMS,isomer #9	C=CC1=C(C)C(=O)N/C1=C/C1=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(/C=C2\C(CCC(=O)O)=C(C)C(=O)N2[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	5473.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Biotripyrrin-a GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aba-0101900000-576e37d4533cbaafeb47	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biotripyrrin-a GC-MS (2 TMS) - 70eV, Positive	splash10-009f-6000290000-67f24cfb96a315504935	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biotripyrrin-a GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotripyrrin-a 10V, Positive-QTOF	splash10-0002-0000900000-fdb73ab1676150443d73	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotripyrrin-a 20V, Positive-QTOF	splash10-05fs-0104900000-ab61c92fb1bcd3a2ba6b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotripyrrin-a 40V, Positive-QTOF	splash10-032l-2947100000-3626428d6f659f777ca9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotripyrrin-a 10V, Negative-QTOF	splash10-03dj-0000900000-a4a992672d99c12f01ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotripyrrin-a 20V, Negative-QTOF	splash10-01ot-1000900000-70df34b8e40d06f126ac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotripyrrin-a 40V, Negative-QTOF	splash10-052f-9000200000-187676c490102674ea7d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotripyrrin-a 10V, Negative-QTOF	splash10-03di-0100900000-b9f4281a345dffaac87e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotripyrrin-a 20V, Negative-QTOF	splash10-00di-0005900000-e7a99e8231c597ee35bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotripyrrin-a 40V, Negative-QTOF	splash10-00di-0209100000-f38d93a1840788367b32	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotripyrrin-a 10V, Positive-QTOF	splash10-00r2-0000900000-9dc85a74c1e43c202961	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotripyrrin-a 20V, Positive-QTOF	splash10-0fk9-0007900000-4318749e4cfd75578f58	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotripyrrin-a 40V, Positive-QTOF	splash10-0fmr-0129300000-3f071be07f1f3a5ee0f8	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB023138

KNApSAcK ID

Not Available

Chemspider ID

8474026

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6881

PubChem Compound

10298558

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

Yamaguchi T, Shioji I, Sugimoto A, Komoda Y, Nakajima H: Chemical structure of a new family of bile pigments from human urine. J Biochem. 1994 Aug;116(2):298-303. [PubMed:7822247 ]
Yamaguchi T, Hashizume T, Tanaka M, Nakayama M, Sugimoto A, Ikeda S, Nakajima H, Horio F: Bilirubin oxidation provoked by endotoxin treatment is suppressed by feeding ascorbic acid in a rat mutant unable to synthesize ascorbic acid. Eur J Biochem. 1997 Apr 15;245(2):233-40. [PubMed:9151948 ]
Shimoharada K, Inoue S, Nakahara M, Kanzaki N, Shimizu S, Kang D, Hamasaki N, Kinoshita S: Urine concentration of biopyrrins: a new marker for oxidative stress in vivo. Clin Chem. 1998 Dec;44(12):2554-5. [PubMed:9836731 ]
Yamaguchi T, Terakado M, Horio F, Aoki K, Tanaka M, Nakajima H: Role of bilirubin as an antioxidant in an ischemia-reperfusion of rat liver and induction of heme oxygenase. Biochem Biophys Res Commun. 1996 Jun 5;223(1):129-35. [PubMed:8660358 ]
Yamaguchi T, Horio F, Hashizume T, Tanaka M, Ikeda S, Kakinuma A, Nakajima H: Bilirubin is oxidized in rats treated with endotoxin and acts as a physiological antioxidant synergistically with ascorbic acid in vivo. Biochem Biophys Res Commun. 1995 Sep 5;214(1):11-9. [PubMed:7669030 ]

Showing metabocard for Biotripyrrin-a (HMDB0003323)

MOL for HMDB0003323 (Biotripyrrin-a)

3D MOL for HMDB0003323 (Biotripyrrin-a)

3D SDF for HMDB0003323 (Biotripyrrin-a)

3D-SDF for HMDB0003323 (Biotripyrrin-a)

PDB for HMDB0003323 (Biotripyrrin-a)

3D PDB for HMDB0003323 (Biotripyrrin-a)

SMILES for HMDB0003323 (Biotripyrrin-a)

INCHI for HMDB0003323 (Biotripyrrin-a)

Structure for HMDB0003323 (Biotripyrrin-a)

3D Structure for HMDB0003323 (Biotripyrrin-a)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra