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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:17:12 UTC

Update Date

2021-09-26 23:13:39 UTC

HMDB ID

HMDB0257352

Secondary Accession Numbers

None

Metabolite Identification

Common Name

{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid

Description

2-[4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]ethyl)-2-phosphonophenoxy]acetic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 2-[4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]ethyl)-2-phosphonophenoxy]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). {4-[2-acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic 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


  Mrv1652309112120172D          

 45 48  0  0  0  0            999 V2000
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    0.8826   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 45  1  0  0  0  0
M  END

HMDB0257352
     RDKit          3D
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]...
 81 84  0  0  0  0  0  0  0  0999 V2000
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 43 81  1  0
M  END


  Mrv1652309112120172D          

 45 48  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0257352

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC(CC1=CC(=C(OCC(O)=O)C=C1)P(O)(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N3O9P/c1-21(36)33-27(17-23-12-15-28(44-20-30(37)38)29(18-23)45(41,42)43)31(39)34-26-9-5-6-16-35(32(26)40)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,18,26-27H,5-6,9,16-17,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H2,41,42,43)

> <INCHI_KEY>
MWEWSHNGVWABKG-UHFFFAOYSA-N

> <FORMULA>
C32H36N3O9P

> <MOLECULAR_WEIGHT>
637.626

> <EXACT_MASS>
637.218916749

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.3984075298297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl)-2-phosphonophenoxy]acetic acid

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.629400000000001

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5185214995017025

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6108791678836978

> <JCHEM_PKA_STRONGEST_BASIC>
-1.939045727374257

> <JCHEM_POLAR_SURFACE_AREA>
182.57

> <JCHEM_REFRACTIVITY>
164.3514999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[(1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl)carbamoyl]-2-acetamidoethyl}-2-phosphonophenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257352
     RDKit          3D
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]...
 81 84  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.981  -5.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.648  -5.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.314  -5.780   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.648  -3.470   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.981  -2.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.981  -1.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.648  -0.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.314  -1.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.020  -0.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.020   1.150   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.314   1.920   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.648   1.150   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.353   1.920   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.353   3.460   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.687   4.230   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.687   5.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.021   3.460   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -2.353  -1.160   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -3.687  -1.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.123   0.173   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.583  -2.494   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.315  -3.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.649  -2.700   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       4.315  -5.010   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.649  -5.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.921  -4.913   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.393  -5.367   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.955  -6.800   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.185  -8.134   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       6.662  -8.364   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.534  -7.316   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.100  -7.879   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.208  -9.835   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.256 -10.964   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.757 -10.621   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.805 -11.750   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.351 -13.222   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.849 -13.565   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.802 -12.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.398 -14.351   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.900 -14.008   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.947 -15.137   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.493 -16.609   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.992 -16.951   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.944 -15.822   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    9   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    5   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   25   32                                                  
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   37   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0257352
HETATM    1  C1  UNL     1      -4.450   1.269   4.455  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.760   0.492   3.419  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.815  -0.781   3.524  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.058   1.083   2.336  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.394   0.276   1.335  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.083   0.443   0.019  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.504   0.026   0.142  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.935  -1.270  -0.015  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.289  -1.607   0.105  1.00  0.00           C  
HETATM   10  C8  UNL     1      -7.229  -0.632   0.388  1.00  0.00           C  
HETATM   11  O2  UNL     1      -8.584  -0.862   0.528  1.00  0.00           O  
HETATM   12  C9  UNL     1      -9.141  -2.148   0.381  1.00  0.00           C  
HETATM   13  C10 UNL     1      -8.947  -2.705  -0.963  1.00  0.00           C  
HETATM   14  O3  UNL     1      -9.337  -3.886  -1.228  1.00  0.00           O  
HETATM   15  O4  UNL     1      -8.341  -1.954  -1.964  1.00  0.00           O  
HETATM   16  C11 UNL     1      -6.795   0.669   0.546  1.00  0.00           C  
HETATM   17  P1  UNL     1      -7.979   1.975   0.911  1.00  0.00           P  
HETATM   18  O5  UNL     1      -7.221   3.009   1.739  1.00  0.00           O  
HETATM   19  O6  UNL     1      -9.276   1.377   1.773  1.00  0.00           O  
HETATM   20  O7  UNL     1      -8.499   2.735  -0.509  1.00  0.00           O  
HETATM   21  C12 UNL     1      -5.461   0.976   0.423  1.00  0.00           C  
HETATM   22  C13 UNL     1      -0.953   0.523   1.334  1.00  0.00           C  
HETATM   23  O8  UNL     1      -0.429   0.970   2.396  1.00  0.00           O  
HETATM   24  N2  UNL     1      -0.093   0.302   0.229  1.00  0.00           N  
HETATM   25  C14 UNL     1       1.324   0.538   0.241  1.00  0.00           C  
HETATM   26  C15 UNL     1       1.696   1.890  -0.331  1.00  0.00           C  
HETATM   27  C16 UNL     1       1.129   1.992  -1.707  1.00  0.00           C  
HETATM   28  C17 UNL     1       2.225   1.721  -2.722  1.00  0.00           C  
HETATM   29  C18 UNL     1       2.469   0.269  -2.927  1.00  0.00           C  
HETATM   30  N3  UNL     1       2.661  -0.538  -1.773  1.00  0.00           N  
HETATM   31  C19 UNL     1       3.593  -1.632  -1.933  1.00  0.00           C  
HETATM   32  C20 UNL     1       4.963  -1.314  -1.497  1.00  0.00           C  
HETATM   33  C21 UNL     1       5.835  -0.550  -2.241  1.00  0.00           C  
HETATM   34  C22 UNL     1       7.125  -0.278  -1.831  1.00  0.00           C  
HETATM   35  C23 UNL     1       7.589  -0.773  -0.637  1.00  0.00           C  
HETATM   36  C24 UNL     1       8.961  -0.506  -0.183  1.00  0.00           C  
HETATM   37  C25 UNL     1       9.632  -1.430   0.590  1.00  0.00           C  
HETATM   38  C26 UNL     1      10.938  -1.207   1.040  1.00  0.00           C  
HETATM   39  C27 UNL     1      11.575  -0.032   0.704  1.00  0.00           C  
HETATM   40  C28 UNL     1      10.911   0.894  -0.068  1.00  0.00           C  
HETATM   41  C29 UNL     1       9.608   0.662  -0.513  1.00  0.00           C  
HETATM   42  C30 UNL     1       6.742  -1.546   0.144  1.00  0.00           C  
HETATM   43  C31 UNL     1       5.471  -1.798  -0.290  1.00  0.00           C  
HETATM   44  C32 UNL     1       2.080  -0.501  -0.457  1.00  0.00           C  
HETATM   45  O9  UNL     1       2.252  -1.556   0.223  1.00  0.00           O  
HETATM   46  H1  UNL     1      -4.510   2.333   4.068  1.00  0.00           H  
HETATM   47  H2  UNL     1      -5.511   0.914   4.568  1.00  0.00           H  
HETATM   48  H3  UNL     1      -3.935   1.331   5.422  1.00  0.00           H  
HETATM   49  H4  UNL     1      -3.022   2.119   2.264  1.00  0.00           H  
HETATM   50  H5  UNL     1      -2.523  -0.814   1.652  1.00  0.00           H  
HETATM   51  H6  UNL     1      -3.051   1.452  -0.389  1.00  0.00           H  
HETATM   52  H7  UNL     1      -2.605  -0.273  -0.709  1.00  0.00           H  
HETATM   53  H8  UNL     1      -4.240  -2.077  -0.241  1.00  0.00           H  
HETATM   54  H9  UNL     1      -6.622  -2.619  -0.007  1.00  0.00           H  
HETATM   55  H10 UNL     1      -8.730  -2.829   1.191  1.00  0.00           H  
HETATM   56  H11 UNL     1     -10.232  -2.079   0.648  1.00  0.00           H  
HETATM   57  H12 UNL     1      -8.873  -1.181  -2.390  1.00  0.00           H  
HETATM   58  H13 UNL     1      -9.633   2.114   2.358  1.00  0.00           H  
HETATM   59  H14 UNL     1      -7.819   2.654  -1.230  1.00  0.00           H  
HETATM   60  H15 UNL     1      -5.125   2.002   0.549  1.00  0.00           H  
HETATM   61  H16 UNL     1      -0.551  -0.058  -0.650  1.00  0.00           H  
HETATM   62  H17 UNL     1       1.606   0.597   1.335  1.00  0.00           H  
HETATM   63  H18 UNL     1       1.472   2.730   0.341  1.00  0.00           H  
HETATM   64  H19 UNL     1       2.830   1.856  -0.406  1.00  0.00           H  
HETATM   65  H20 UNL     1       0.330   1.254  -1.919  1.00  0.00           H  
HETATM   66  H21 UNL     1       0.736   3.017  -1.936  1.00  0.00           H  
HETATM   67  H22 UNL     1       3.154   2.185  -2.310  1.00  0.00           H  
HETATM   68  H23 UNL     1       1.988   2.277  -3.644  1.00  0.00           H  
HETATM   69  H24 UNL     1       1.513  -0.126  -3.407  1.00  0.00           H  
HETATM   70  H25 UNL     1       3.227   0.104  -3.722  1.00  0.00           H  
HETATM   71  H26 UNL     1       3.647  -1.875  -3.025  1.00  0.00           H  
HETATM   72  H27 UNL     1       3.210  -2.547  -1.378  1.00  0.00           H  
HETATM   73  H28 UNL     1       5.523  -0.130  -3.200  1.00  0.00           H  
HETATM   74  H29 UNL     1       7.784   0.334  -2.458  1.00  0.00           H  
HETATM   75  H30 UNL     1       9.150  -2.355   0.865  1.00  0.00           H  
HETATM   76  H31 UNL     1      11.478  -1.919   1.645  1.00  0.00           H  
HETATM   77  H32 UNL     1      12.591   0.205   1.019  1.00  0.00           H  
HETATM   78  H33 UNL     1      11.415   1.831  -0.340  1.00  0.00           H  
HETATM   79  H34 UNL     1       9.127   1.415  -1.112  1.00  0.00           H  
HETATM   80  H35 UNL     1       7.155  -1.915   1.076  1.00  0.00           H  
HETATM   81  H36 UNL     1       4.838  -2.404   0.336  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3    4
CONECT    4    5   49
CONECT    5    6   22   50
CONECT    6    7   51   52
CONECT    7    8    8   21
CONECT    8    9   53
CONECT    9   10   10   54
CONECT   10   11   16
CONECT   11   12
CONECT   12   13   55   56
CONECT   13   14   14   15
CONECT   15   57
CONECT   16   17   21   21
CONECT   17   18   18   19   20
CONECT   19   58
CONECT   20   59
CONECT   21   60
CONECT   22   23   23   24
CONECT   24   25   61
CONECT   25   26   44   62
CONECT   26   27   63   64
CONECT   27   28   65   66
CONECT   28   29   67   68
CONECT   29   30   69   70
CONECT   30   31   44
CONECT   31   32   71   72
CONECT   32   33   33   43
CONECT   33   34   73
CONECT   34   35   35   74
CONECT   35   36   42
CONECT   36   37   37   41
CONECT   37   38   75
CONECT   38   39   39   76
CONECT   39   40   77
CONECT   40   41   41   78
CONECT   41   79
CONECT   42   43   43   80
CONECT   43   81
CONECT   44   45   45
END

HMDB0257352
     RDKit          3D
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]...
 81 84  0  0  0  0  0  0  0  0999 V2000
   -4.4496    1.2695    4.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    0.4923    3.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150   -0.7808    3.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577    1.0835    2.3361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    0.2761    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    0.4430    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042    0.0259    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355   -1.2697   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892   -1.6067    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2293   -0.6318    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5845   -0.8616    0.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1407   -2.1477    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9467   -2.7048   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3369   -3.8863   -1.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3414   -1.9543   -1.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7947    0.6695    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9788    1.9752    0.9108 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.2210    3.0092    1.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2759    1.3768    1.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4993    2.7348   -0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4607    0.9759    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528    0.5225    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    0.9697    2.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932    0.3019    0.2293 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243    0.5380    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    1.8898   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    1.9918   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    1.7214   -2.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    0.2689   -2.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610   -0.5380   -1.7735 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -1.6323   -1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632   -1.3135   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355   -0.5501   -2.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -0.2780   -1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5894   -0.7727   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9615   -0.5057   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322   -1.4298    0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382   -1.2065    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5748   -0.0316    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9108    0.8937   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6084    0.6625   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -1.5457    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   -1.7982   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804   -0.5006   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -1.5561    0.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101    2.3328    4.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111    0.9137    4.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352    1.3306    5.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    2.1189    2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -0.8138    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506    1.4519   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -0.2732   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396   -2.0772   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6215   -2.6188   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7303   -2.8295    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2320   -2.0789    0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8729   -1.1807   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6329    2.1143    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8187    2.6538   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254    2.0016    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -0.0575   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    0.5972    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    2.7297    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    1.8555   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.2537   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    3.0174   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    2.1854   -2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    2.2774   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -0.1264   -3.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    0.1037   -3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466   -1.8748   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -2.5472   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229   -0.1298   -3.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840    0.3344   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1503   -2.3555    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4779   -1.9189    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5909    0.2047    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4146    1.8311   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1275    1.4150   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554   -1.9148    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -2.4041    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  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
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 16 21  2  0
  5 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 35 42  1  0
 42 43  2  0
 30 44  1  0
 44 45  2  0
 21  7  1  0
 44 25  1  0
 43 32  1  0
 41 36  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  8 53  1  0
  9 54  1  0
 12 55  1  0
 12 56  1  0
 15 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  0
 34 74  1  0
 37 75  1  0
 38 76  1  0
 39 77  1  0
 40 78  1  0
 41 79  1  0
 42 80  1  0
 43 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]ethyl)-2-phosphonophenoxy]acetate	Generator
{4-[2-acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetate	Generator

Chemical Formula

C₃₂H₃₆N₃O₉P

Average Molecular Weight

637.626

Monoisotopic Molecular Weight

637.218916749

IUPAC Name

2-[4-(2-{[1-({[1,1'-biphenyl]-4-yl}methyl)-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl)-2-phosphonophenoxy]acetic acid

Traditional Name

4-{2-[(1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl)carbamoyl]-2-acetamidoethyl}-2-phosphonophenoxyacetic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CC1=CC(=C(OCC(O)=O)C=C1)P(O)(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O

InChI Identifier

InChI=1S/C32H36N3O9P/c1-21(36)33-27(17-23-12-15-28(44-20-30(37)38)29(18-23)45(41,42)43)31(39)34-26-9-5-6-16-35(32(26)40)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,18,26-27H,5-6,9,16-17,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H2,41,42,43)

InChI Key

MWEWSHNGVWABKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Biphenyl
Phenoxyacetate
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Phenol ether
Phenoxy compound
Caprolactam
Azepane
Alkyl aryl ether
Fatty amide
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Acetamide
Tertiary carboxylic acid amide
Organophosphonic acid
Organophosphonic acid derivative
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	2.01	ALOGPS
logP	1.63	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	1.61	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.57 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	164.35 m³·mol⁻¹	ChemAxon
Polarizability	65.4 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	228.071	30932474
DeepCCS	[M-H]-	225.794	30932474
DeepCCS	[M-2H]-	259.034	30932474
DeepCCS	[M+Na]+	233.837	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid	CC(=O)NC(CC1=CC(=C(OCC(O)=O)C=C1)P(O)(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O	6263.1	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid	CC(=O)NC(CC1=CC(=C(OCC(O)=O)C=C1)P(O)(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O	4191.2	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid	CC(=O)NC(CC1=CC(=C(OCC(O)=O)C=C1)P(O)(O)=O)C(=O)NC1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O	5831.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #1	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5235.9	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #1	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	4997.0	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #1	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	6671.7	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #2	CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5168.0	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #2	CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5104.9	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #2	CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	6910.9	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #3	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5184.5	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #3	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	4977.4	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #3	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	6816.9	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #4	CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5303.8	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #4	CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	4985.0	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #4	CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	6467.0	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #5	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5212.1	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #5	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5054.4	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #5	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	6694.3	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #6	CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5217.4	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #6	CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	4917.6	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #6	CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	6607.1	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #7	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	5147.5	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #7	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	5075.4	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TMS,isomer #7	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	6847.4	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #1	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5140.9	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #1	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	4953.0	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #1	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	6188.4	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #2	CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5081.6	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #2	CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5026.8	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #2	CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	6392.3	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #3	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5086.8	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #3	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	4889.8	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #3	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	6302.9	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #4	CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	5037.3	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #4	CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	5039.9	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #4	CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	6498.0	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #5	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5117.0	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #5	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5009.7	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #5	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	6216.5	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #6	CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	5127.6	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #6	CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	4861.4	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #6	CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C	6132.0	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #7	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	5069.6	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #7	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	4976.8	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,3TMS,isomer #7	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C)[Si](C)(C)C	6339.3	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #1	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5656.9	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #1	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5373.5	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #1	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	6730.8	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #2	CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5633.1	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #2	CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5489.4	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #2	CC(=O)N(C(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	6815.1	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #3	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5632.8	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #3	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5363.3	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #3	CC(=O)NC(CC1=CC=C(OCC(=O)O[Si](C)(C)C(C)(C)C)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	6725.9	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #4	CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5707.1	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #4	CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	5320.0	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #4	CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O	6623.9	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #5	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5667.2	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #5	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5409.6	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #5	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)NC1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	6741.5	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #6	CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5657.6	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #6	CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	5275.4	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #6	CC(=O)NC(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O[Si](C)(C)C(C)(C)C)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C	6656.4	Standard polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #7	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5623.2	Semi standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #7	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5430.8	Standard non polar	33892256
{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid,2TBDMS,isomer #7	CC(=O)N(C(CC1=CC=C(OCC(=O)O)C(P(=O)(O)O)=C1)C(=O)N(C1CCCCN(CC2=CC=C(C3=CC=CC=C3)C=C2)C1=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6759.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic 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

71360678

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 {4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid (HMDB0257352)

MOL for HMDB0257352 ({4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid)

3D MOL for HMDB0257352 ({4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid)

3D SDF for HMDB0257352 ({4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid)

3D-SDF for HMDB0257352 ({4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid)

PDB for HMDB0257352 ({4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid)

3D PDB for HMDB0257352 ({4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid)

SMILES for HMDB0257352 ({4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid)

INCHI for HMDB0257352 ({4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid)

Structure for HMDB0257352 ({4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid)

3D Structure for HMDB0257352 ({4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-phosphono-phenoxy}-acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra