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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:46:50 UTC

Update Date

2021-09-26 23:00:59 UTC

HMDB ID

HMDB0249867

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid

Description

2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on 2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-biphenyl-4-yl-1-(1h-tetrazol-5-yl)ethylaminoethyl phosphonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic 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

  Mrv1652309112108472D          

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M  END

HMDB0249867
     RDKit          3D
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid
 63 67  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112108472D          

 37 41  0  0  0  0            999 V2000
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 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249867

> <DATABASE_NAME>
hmdb

> <SMILES>
O=P(CNC(CC1=CC=C(C=C1)C1=CC=CC=C1)C1=NNN=N1)(OC1=CC=CC=C1)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H26N5O3P/c34-37(35-25-12-6-2-7-13-25,36-26-14-8-3-9-15-26)21-29-27(28-30-32-33-31-28)20-22-16-18-24(19-17-22)23-10-4-1-5-11-23/h1-19,27,29H,20-21H2,(H,30,31,32,33)

> <INCHI_KEY>
AHIFMZUYRNPRJK-UHFFFAOYSA-N

> <FORMULA>
C28H26N5O3P

> <MOLECULAR_WEIGHT>
511.522

> <EXACT_MASS>
511.177326715

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
52.74839455360431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diphenyl {[(2-{[1,1'-biphenyl]-4-yl}-1-(2H-1,2,3,4-tetrazol-5-yl)ethyl)amino]methyl}phosphonate

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
6.720082002333334

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.192690617640279

> <JCHEM_PKA_STRONGEST_BASIC>
4.365093147010988

> <JCHEM_POLAR_SURFACE_AREA>
102.02000000000001

> <JCHEM_REFRACTIVITY>
144.11339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenyl [(2-{[1,1'-biphenyl]-4-yl}-1-(2H-1,2,3,4-tetrazol-5-yl)ethyl)amino]methylphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249867
     RDKit          3D
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid
 63 67  0  0  0  0  0  0  0  0999 V2000
   -3.1193   -2.1845    2.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.2902    1.3290 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2463   -1.2461    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    0.0696    0.9256 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    0.2706    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -0.5626    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -0.3483    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -1.1718    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363   -0.9997   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450   -0.0278    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.1705   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8097   -0.8958   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369   -0.6990   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7291    0.5501   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9423    1.6196   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292    1.4177   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829    0.7884    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    0.6431    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654    0.0143   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -1.0290   -1.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -0.9065   -2.8322 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    0.2268   -2.8848 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    0.7851   -1.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235    0.2432    1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    1.0505    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659    0.9654    1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7125    1.7888    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2959    2.6687   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501    2.7561   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221    1.9434    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -2.0287    0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588   -1.6516   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2558   -2.2083    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5134   -1.8475   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6917   -0.9440   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676   -0.3968   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223   -0.7578   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -1.6732   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -1.9267    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    0.5333    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.3752    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -0.3099    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270   -1.6325    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -1.9593   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -1.6471   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3692   -1.8912   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7578   -1.5230   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7577    0.7089   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    2.6186   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798    2.2420    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919    1.5530    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    1.2594    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    0.5448   -3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    0.2699    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7596    1.7201    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823    3.3406   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975    3.4446   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    2.0417   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1234   -2.9324    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4002   -2.2708    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6770   -0.6425   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6928    0.3118   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600   -0.3312   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
  2 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  2 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
 18  7  1  0
 23 19  2  0
 30 25  1  0
 37 32  1  0
 16 11  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 22 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  1  0
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      -8.323  -9.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.323  -7.676   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.990  -6.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.656  -7.676   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.656  -9.216   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.990  -9.986   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.322  -6.906   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.322  -5.366   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.989  -4.596   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.655  -5.366   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.655  -6.906   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.989  -7.676   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.321  -4.596   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.012  -5.366   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.012  -6.906   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.258  -7.811   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       1.782  -9.275   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       0.242  -9.275   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -0.234  -7.811   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       2.346  -4.596   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.680  -5.366   0.000  0.00  0.00           C+0
HETATM   22  P   UNK     0       5.013  -4.596   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0       5.783  -5.929   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.347  -3.826   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.681  -4.596   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.014  -3.826   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.348  -4.596   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.348  -6.136   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.014  -6.906   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.681  -6.136   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.243  -3.262   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.013  -1.928   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.243  -0.594   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.013   0.739   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.553   0.739   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.323  -0.594   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.553  -1.928   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20   14   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   31                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   22   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0249867
HETATM    1  O1  UNL     1      -3.119  -2.185   2.575  1.00  0.00           O  
HETATM    2  P1  UNL     1      -3.004  -1.290   1.329  1.00  0.00           P  
HETATM    3  C1  UNL     1      -1.246  -1.246   0.778  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.722   0.070   0.926  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.639   0.271   0.560  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.576  -0.563   1.416  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.991  -0.348   1.033  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.529  -1.172   0.069  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.836  -1.000  -0.314  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.645  -0.028   0.231  1.00  0.00           C  
HETATM   11  C8  UNL     1       7.039   0.170  -0.163  1.00  0.00           C  
HETATM   12  C9  UNL     1       7.810  -0.896  -0.560  1.00  0.00           C  
HETATM   13  C10 UNL     1       9.137  -0.699  -0.936  1.00  0.00           C  
HETATM   14  C11 UNL     1       9.729   0.550  -0.929  1.00  0.00           C  
HETATM   15  C12 UNL     1       8.942   1.620  -0.527  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.629   1.418  -0.156  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.083   0.788   1.200  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.772   0.643   1.608  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.965   0.014  -0.857  1.00  0.00           C  
HETATM   20  N2  UNL     1       0.601  -1.029  -1.614  1.00  0.00           N  
HETATM   21  N3  UNL     1       1.086  -0.906  -2.832  1.00  0.00           N  
HETATM   22  N4  UNL     1       1.780   0.227  -2.885  1.00  0.00           N  
HETATM   23  N5  UNL     1       1.708   0.785  -1.693  1.00  0.00           N  
HETATM   24  O2  UNL     1      -3.524   0.243   1.788  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.439   1.050   1.175  1.00  0.00           C  
HETATM   26  C18 UNL     1      -5.766   0.965   1.523  1.00  0.00           C  
HETATM   27  C19 UNL     1      -6.712   1.789   0.901  1.00  0.00           C  
HETATM   28  C20 UNL     1      -6.296   2.669  -0.050  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.950   2.756  -0.404  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.022   1.943   0.212  1.00  0.00           C  
HETATM   31  O3  UNL     1      -3.901  -2.029   0.102  1.00  0.00           O  
HETATM   32  C23 UNL     1      -5.159  -1.652  -0.337  1.00  0.00           C  
HETATM   33  C24 UNL     1      -6.256  -2.208   0.284  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.513  -1.847  -0.139  1.00  0.00           C  
HETATM   35  C26 UNL     1      -7.692  -0.944  -1.166  1.00  0.00           C  
HETATM   36  C27 UNL     1      -6.568  -0.397  -1.776  1.00  0.00           C  
HETATM   37  C28 UNL     1      -5.322  -0.758  -1.354  1.00  0.00           C  
HETATM   38  H1  UNL     1      -1.155  -1.673  -0.224  1.00  0.00           H  
HETATM   39  H2  UNL     1      -0.685  -1.927   1.467  1.00  0.00           H  
HETATM   40  H3  UNL     1      -0.971   0.533   1.801  1.00  0.00           H  
HETATM   41  H4  UNL     1       0.844   1.375   0.741  1.00  0.00           H  
HETATM   42  H5  UNL     1       1.463  -0.310   2.491  1.00  0.00           H  
HETATM   43  H6  UNL     1       1.327  -1.632   1.309  1.00  0.00           H  
HETATM   44  H7  UNL     1       2.946  -1.959  -0.403  1.00  0.00           H  
HETATM   45  H8  UNL     1       5.248  -1.647  -1.067  1.00  0.00           H  
HETATM   46  H9  UNL     1       7.369  -1.891  -0.576  1.00  0.00           H  
HETATM   47  H10 UNL     1       9.758  -1.523  -1.249  1.00  0.00           H  
HETATM   48  H11 UNL     1      10.758   0.709  -1.220  1.00  0.00           H  
HETATM   49  H12 UNL     1       9.379   2.619  -0.511  1.00  0.00           H  
HETATM   50  H13 UNL     1       6.980   2.242   0.168  1.00  0.00           H  
HETATM   51  H14 UNL     1       5.692   1.553   1.640  1.00  0.00           H  
HETATM   52  H15 UNL     1       3.297   1.259   2.360  1.00  0.00           H  
HETATM   53  H16 UNL     1       2.264   0.545  -3.754  1.00  0.00           H  
HETATM   54  H17 UNL     1      -6.116   0.270   2.278  1.00  0.00           H  
HETATM   55  H18 UNL     1      -7.760   1.720   1.178  1.00  0.00           H  
HETATM   56  H19 UNL     1      -6.982   3.341  -0.576  1.00  0.00           H  
HETATM   57  H20 UNL     1      -4.598   3.445  -1.154  1.00  0.00           H  
HETATM   58  H21 UNL     1      -2.991   2.042  -0.092  1.00  0.00           H  
HETATM   59  H22 UNL     1      -6.123  -2.932   1.108  1.00  0.00           H  
HETATM   60  H23 UNL     1      -8.400  -2.271   0.331  1.00  0.00           H  
HETATM   61  H24 UNL     1      -8.677  -0.642  -1.517  1.00  0.00           H  
HETATM   62  H25 UNL     1      -6.693   0.312  -2.581  1.00  0.00           H  
HETATM   63  H26 UNL     1      -4.460  -0.331  -1.830  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24   31
CONECT    3    4   38   39
CONECT    4    5   40
CONECT    5    6   19   41
CONECT    6    7   42   43
CONECT    7    8    8   18
CONECT    8    9   44
CONECT    9   10   10   45
CONECT   10   11   17
CONECT   11   12   12   16
CONECT   12   13   46
CONECT   13   14   14   47
CONECT   14   15   48
CONECT   15   16   16   49
CONECT   16   50
CONECT   17   18   18   51
CONECT   18   52
CONECT   19   20   23   23
CONECT   20   21   21
CONECT   21   22
CONECT   22   23   53
CONECT   24   25
CONECT   25   26   26   30
CONECT   26   27   54
CONECT   27   28   28   55
CONECT   28   29   56
CONECT   29   30   30   57
CONECT   30   58
CONECT   31   32
CONECT   32   33   33   37
CONECT   33   34   59
CONECT   34   35   35   60
CONECT   35   36   61
CONECT   36   37   37   62
CONECT   37   63
END

HMDB0249867
     RDKit          3D
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid
 63 67  0  0  0  0  0  0  0  0999 V2000
   -3.1193   -2.1845    2.5754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.2902    1.3290 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2463   -1.2461    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    0.0696    0.9256 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    0.2706    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -0.5626    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -0.3483    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289   -1.1718    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363   -0.9997   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450   -0.0278    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.1705   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8097   -0.8958   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369   -0.6990   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7291    0.5501   -0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9423    1.6196   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292    1.4177   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829    0.7884    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    0.6431    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654    0.0143   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -1.0290   -1.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -0.9065   -2.8322 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    0.2268   -2.8848 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    0.7851   -1.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235    0.2432    1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    1.0505    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659    0.9654    1.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7125    1.7888    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2959    2.6687   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501    2.7561   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221    1.9434    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -2.0287    0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588   -1.6516   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2558   -2.2083    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5134   -1.8475   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6917   -0.9440   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5676   -0.3968   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223   -0.7578   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -1.6732   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -1.9267    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    0.5333    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.3752    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -0.3099    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270   -1.6325    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -1.9593   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -1.6471   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3692   -1.8912   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7578   -1.5230   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7577    0.7089   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    2.6186   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798    2.2420    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919    1.5530    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    1.2594    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    0.5448   -3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    0.2699    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7596    1.7201    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9823    3.3406   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975    3.4446   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    2.0417   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1234   -2.9324    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4002   -2.2708    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6770   -0.6425   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6928    0.3118   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600   -0.3312   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
  2 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  2 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
 18  7  1  0
 23 19  2  0
 30 25  1  0
 37 32  1  0
 16 11  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 22 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonate	Generator

Chemical Formula

C₂₈H₂₆N₅O₃P

Average Molecular Weight

511.522

Monoisotopic Molecular Weight

511.177326715

IUPAC Name

diphenyl {[(2-{[1,1'-biphenyl]-4-yl}-1-(2H-1,2,3,4-tetrazol-5-yl)ethyl)amino]methyl}phosphonate

Traditional Name

diphenyl [(2-{[1,1'-biphenyl]-4-yl}-1-(2H-1,2,3,4-tetrazol-5-yl)ethyl)amino]methylphosphonate

CAS Registry Number

Not Available

SMILES

O=P(CNC(CC1=CC=C(C=C1)C1=CC=CC=C1)C1=NNN=N1)(OC1=CC=CC=C1)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C28H26N5O3P/c34-37(35-25-12-6-2-7-13-25,36-26-14-8-3-9-15-26)21-29-27(28-30-32-33-31-28)20-22-16-18-24(19-17-22)23-10-4-1-5-11-23/h1-19,27,29H,20-21H2,(H,30,31,32,33)

InChI Key

AHIFMZUYRNPRJK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Amphetamine or derivatives
Phenoxy compound
Phosphonic acid diester
Phosphonic acid ester
Azole
Organophosphonic acid derivative
Tetrazole
Heteroaromatic compound
Secondary amine
Organoheterocyclic compound
Azacycle
Organic oxide
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Amine
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.53	ALOGPS
logP	6.72	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	7.19	ChemAxon
pKa (Strongest Basic)	4.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.02 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	144.11 m³·mol⁻¹	ChemAxon
Polarizability	52.75 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	203.025	30932474
DeepCCS	[M-H]-	200.629	30932474
DeepCCS	[M-2H]-	233.513	30932474
DeepCCS	[M+Na]+	208.937	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid	O=P(CNC(CC1=CC=C(C=C1)C1=CC=CC=C1)C1=NNN=N1)(OC1=CC=CC=C1)OC1=CC=CC=C1	5652.2	Standard polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid	O=P(CNC(CC1=CC=C(C=C1)C1=CC=CC=C1)C1=NNN=N1)(OC1=CC=CC=C1)OC1=CC=CC=C1	4022.4	Standard non polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid	O=P(CNC(CC1=CC=C(C=C1)C1=CC=CC=C1)C1=NNN=N1)(OC1=CC=CC=C1)OC1=CC=CC=C1	4431.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,1TMS,isomer #1	C[Si](C)(C)N(CP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	4371.0	Semi standard non polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,1TMS,isomer #1	C[Si](C)(C)N(CP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	3704.2	Standard non polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,1TMS,isomer #1	C[Si](C)(C)N(CP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	5830.4	Standard polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,1TMS,isomer #2	C[Si](C)(C)N1N=NC(C(CC2=CC=C(C3=CC=CC=C3)C=C2)NCP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)=N1	4527.5	Semi standard non polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,1TMS,isomer #2	C[Si](C)(C)N1N=NC(C(CC2=CC=C(C3=CC=CC=C3)C=C2)NCP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)=N1	3716.9	Standard non polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,1TMS,isomer #2	C[Si](C)(C)N1N=NC(C(CC2=CC=C(C3=CC=CC=C3)C=C2)NCP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)=N1	5908.7	Standard polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,2TMS,isomer #1	C[Si](C)(C)N(CP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1	4492.2	Semi standard non polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,2TMS,isomer #1	C[Si](C)(C)N(CP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1	3825.2	Standard non polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,2TMS,isomer #1	C[Si](C)(C)N(CP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1	5564.0	Standard polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	4562.4	Semi standard non polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	3892.9	Standard non polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	5828.8	Standard polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1N=NC(C(CC2=CC=C(C3=CC=CC=C3)C=C2)NCP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)=N1	4624.0	Semi standard non polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1N=NC(C(CC2=CC=C(C3=CC=CC=C3)C=C2)NCP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)=N1	3996.1	Standard non polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1N=NC(C(CC2=CC=C(C3=CC=CC=C3)C=C2)NCP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)=N1	5796.2	Standard polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1	4777.5	Semi standard non polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1	4305.5	Standard non polar	33892256
2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1	5518.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid 10V, Negative-QTOF	splash10-01q9-0090050000-7fbbf88ce1305b670f4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid 20V, Negative-QTOF	splash10-03di-3020790000-d62eaf3b9e526304130e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid 40V, Negative-QTOF	splash10-0006-9100000000-afdca01a4ae4639ca3c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid 10V, Positive-QTOF	splash10-03di-0020190000-1cd69d1b08ffa57679b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid 20V, Positive-QTOF	splash10-03xr-0050980000-ee73167847489007dc9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid 40V, Positive-QTOF	splash10-0j7i-1970110000-4371633e2289440b64de	2021-10-12	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

16243245

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23193591

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 2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid (HMDB0249867)

MOL for HMDB0249867 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

3D MOL for HMDB0249867 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

3D SDF for HMDB0249867 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

3D-SDF for HMDB0249867 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

PDB for HMDB0249867 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

3D PDB for HMDB0249867 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

SMILES for HMDB0249867 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

INCHI for HMDB0249867 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

Structure for HMDB0249867 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

3D Structure for HMDB0249867 (2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminoethyl phosphonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra