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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:47:14 UTC

Update Date

2021-09-26 23:01:00 UTC

HMDB ID

HMDB0249874

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl 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 (S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-2-biphenyl-4-yl-1-(1h-tetrazol-5-yl)ethylaminomethyl phosphonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl 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          

 25 27  0  0  0  0            999 V2000
   -2.2501    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.6509    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    2.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    4.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END

HMDB0249874
     RDKit          3D
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid
 43 45  0  0  0  0  0  0  0  0999 V2000
   -6.2689    1.7142    0.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1037    0.6574   -0.1279 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8627   -0.7435    0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8757    1.1336   -1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214    0.3378   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    0.1976    0.8558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -0.0658    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    1.0209    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    0.8252    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.4442   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    0.2378   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    0.4124    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126    0.1950    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993    0.4357   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    0.2253   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -0.2416    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364   -0.4876    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -0.2726    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    0.7949    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    0.9996    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -1.3950    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -2.5750    0.6257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502   -3.5107   -0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -3.0031   -0.7568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -1.7160   -0.5152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3909   -0.5776    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2911    1.7302   -2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910   -0.5962   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    1.2203   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671    1.0543    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382   -0.1055    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095    2.0298    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299    1.1341   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958    0.3164   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -0.0672   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    0.8048   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9842    0.4130   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0800   -0.4034    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567   -0.8596    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.4700    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    0.9265    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    1.2976    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -3.4684   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 20  9  1  0
 25 21  2  0
 18 13  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 24 43  1  0
M  END


  Mrv1652309112108472D          

 25 27  0  0  0  0            999 V2000
   -2.2501    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.6509    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    2.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    4.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249874

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N5O3P/c22-25(23,24)11-17-15(16-18-20-21-19-16)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15,17H,10-11H2,(H2,22,23,24)(H,18,19,20,21)

> <INCHI_KEY>
UUMKQZVEZSXWBY-UHFFFAOYSA-N

> <FORMULA>
C16H18N5O3P

> <MOLECULAR_WEIGHT>
359.326

> <EXACT_MASS>
359.114726458

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.53970338195872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.0527520437971045

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.140285311645889

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5472037295866832

> <JCHEM_PKA_STRONGEST_BASIC>
4.533457292797013

> <JCHEM_POLAR_SURFACE_AREA>
124.02000000000001

> <JCHEM_REFRACTIVITY>
95.5936

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249874
     RDKit          3D
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid
 43 45  0  0  0  0  0  0  0  0999 V2000
   -6.2689    1.7142    0.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1037    0.6574   -0.1279 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8627   -0.7435    0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8757    1.1336   -1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214    0.3378   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    0.1976    0.8558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -0.0658    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    1.0209    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    0.8252    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.4442   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    0.2378   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    0.4124    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126    0.1950    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993    0.4357   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    0.2253   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -0.2416    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364   -0.4876    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -0.2726    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    0.7949    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    0.9996    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -1.3950    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -2.5750    0.6257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502   -3.5107   -0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -3.0031   -0.7568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -1.7160   -0.5152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3909   -0.5776    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2911    1.7302   -2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910   -0.5962   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    1.2203   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671    1.0543    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382   -0.1055    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095    2.0298    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299    1.1341   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958    0.3164   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -0.0672   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    0.8048   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9842    0.4130   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0800   -0.4034    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567   -0.8596    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.4700    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    0.9265    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    1.2976    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -3.4684   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 20  9  1  0
 25 21  2  0
 18 13  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 24 43  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      -4.200   2.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.200   3.735   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.867   4.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.533   3.735   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.533   2.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.867   1.425   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.199   4.505   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.199   6.045   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.134   6.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.468   6.045   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.468   4.505   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.134   3.735   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.802   6.815   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.136   6.045   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.381   3.600   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       5.906   2.135   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.366   2.135   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       3.890   3.600   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       6.469   6.815   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.803   6.045   0.000  0.00  0.00           C+0
HETATM   22  P   UNK     0       9.137   6.815   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      10.470   7.585   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.907   5.481   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.367   8.149   0.000  0.00  0.00           O+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   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0249874
HETATM    1  O1  UNL     1      -6.269   1.714   0.960  1.00  0.00           O  
HETATM    2  P1  UNL     1      -6.104   0.657  -0.128  1.00  0.00           P  
HETATM    3  O2  UNL     1      -6.863  -0.743   0.434  1.00  0.00           O  
HETATM    4  O3  UNL     1      -6.876   1.134  -1.555  1.00  0.00           O  
HETATM    5  C1  UNL     1      -4.321   0.338  -0.426  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.719   0.198   0.856  1.00  0.00           N  
HETATM    7  C2  UNL     1      -2.291  -0.066   0.837  1.00  0.00           C  
HETATM    8  C3  UNL     1      -1.507   1.021   0.234  1.00  0.00           C  
HETATM    9  C4  UNL     1      -0.046   0.825   0.178  1.00  0.00           C  
HETATM   10  C5  UNL     1       0.643   0.444  -0.951  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.018   0.238  -0.973  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.770   0.412   0.166  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.213   0.195   0.151  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.999   0.436  -0.957  1.00  0.00           C  
HETATM   15  C10 UNL     1       6.360   0.225  -0.953  1.00  0.00           C  
HETATM   16  C11 UNL     1       7.007  -0.242   0.171  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.236  -0.488   1.288  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.877  -0.273   1.270  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.094   0.795   1.306  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.735   1.000   1.333  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.970  -1.395   0.334  1.00  0.00           C  
HETATM   22  N2  UNL     1      -2.579  -2.575   0.626  1.00  0.00           N  
HETATM   23  N3  UNL     1      -1.950  -3.511  -0.052  1.00  0.00           N  
HETATM   24  N4  UNL     1      -0.978  -3.003  -0.757  1.00  0.00           N  
HETATM   25  N5  UNL     1      -0.999  -1.716  -0.515  1.00  0.00           N  
HETATM   26  H1  UNL     1      -7.391  -0.578   1.240  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.291   1.730  -2.094  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.291  -0.596  -1.028  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.958   1.220  -0.987  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.867   1.054   1.407  1.00  0.00           H  
HETATM   31  H6  UNL     1      -2.038  -0.105   1.953  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.709   2.030   0.706  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.830   1.134  -0.852  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.096   0.316  -1.882  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.529  -0.067  -1.895  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.492   0.805  -1.846  1.00  0.00           H  
HETATM   37  H12 UNL     1       6.984   0.413  -1.824  1.00  0.00           H  
HETATM   38  H13 UNL     1       8.080  -0.403   0.160  1.00  0.00           H  
HETATM   39  H14 UNL     1       6.757  -0.860   2.181  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.280  -0.470   2.152  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.720   0.926   2.197  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.244   1.298   2.246  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.287  -3.468  -1.403  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   26
CONECT    4   27
CONECT    5    6   28   29
CONECT    6    7   30
CONECT    7    8   21   31
CONECT    8    9   32   33
CONECT    9   10   10   20
CONECT   10   11   34
CONECT   11   12   12   35
CONECT   12   13   19
CONECT   13   14   14   18
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   40
CONECT   19   20   20   41
CONECT   20   42
CONECT   21   22   25   25
CONECT   22   23   23
CONECT   23   24
CONECT   24   25   43
END

HMDB0249874
     RDKit          3D
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid
 43 45  0  0  0  0  0  0  0  0999 V2000
   -6.2689    1.7142    0.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1037    0.6574   -0.1279 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.8627   -0.7435    0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8757    1.1336   -1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3214    0.3378   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    0.1976    0.8558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -0.0658    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072    1.0209    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    0.8252    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.4442   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    0.2378   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    0.4124    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126    0.1950    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9993    0.4357   -0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    0.2253   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -0.2416    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364   -0.4876    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -0.2726    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    0.7949    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    0.9996    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -1.3950    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -2.5750    0.6257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502   -3.5107   -0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -3.0031   -0.7568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -1.7160   -0.5152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3909   -0.5776    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2911    1.7302   -2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910   -0.5962   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    1.2203   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671    1.0543    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0382   -0.1055    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095    2.0298    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299    1.1341   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958    0.3164   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -0.0672   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    0.8048   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9842    0.4130   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0800   -0.4034    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567   -0.8596    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.4700    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    0.9265    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    1.2976    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -3.4684   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  2  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 20  9  1  0
 25 21  2  0
 18 13  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonate	Generator
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid	MeSH

Chemical Formula

C₁₆H₁₈N₅O₃P

Average Molecular Weight

359.326

Monoisotopic Molecular Weight

359.114726458

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OP(O)(=O)CNC(CC1=CC=C(C=C1)C1=CC=CC=C1)C1=NNN=N1

InChI Identifier

InChI=1S/C16H18N5O3P/c22-25(23,24)11-17-15(16-18-20-21-19-16)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15,17H,10-11H2,(H2,22,23,24)(H,18,19,20,21)

InChI Key

UUMKQZVEZSXWBY-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
Azole
Organophosphonic acid
Organophosphonic acid derivative
Tetrazole
Heteroaromatic compound
Secondary amine
Organoheterocyclic compound
Azacycle
Amine
Organophosphorus compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	0.8	ALOGPS
logP	1.05	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-0.55	ChemAxon
pKa (Strongest Basic)	4.53	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.02 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.59 m³·mol⁻¹	ChemAxon
Polarizability	35.54 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]+	170.764	30932474
DeepCCS	[M-H]-	168.406	30932474
DeepCCS	[M-2H]-	201.645	30932474
DeepCCS	[M+Na]+	176.872	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.6352 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.96 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1342.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	259.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	139.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	163.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	336.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	376.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	468.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	852.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	344.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	819.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	245.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	266.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	357.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	289.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	117.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid	OP(O)(=O)CNC(CC1=CC=C(C=C1)C1=CC=CC=C1)C1=NNN=N1	4095.3	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid	OP(O)(=O)CNC(CC1=CC=C(C=C1)C1=CC=CC=C1)C1=NNN=N1	2699.1	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid	OP(O)(=O)CNC(CC1=CC=C(C=C1)C1=CC=CC=C1)C1=NNN=N1	3680.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	3467.0	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	3119.6	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	4754.7	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TMS,isomer #2	C[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	3487.5	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TMS,isomer #2	C[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	3211.7	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TMS,isomer #2	C[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	4953.2	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TMS,isomer #3	C[Si](C)(C)N1N=NC(C(CC2=CC=C(C3=CC=CC=C3)C=C2)NCP(=O)(O)O)=N1	3656.6	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TMS,isomer #3	C[Si](C)(C)N1N=NC(C(CC2=CC=C(C3=CC=CC=C3)C=C2)NCP(=O)(O)O)=N1	3137.7	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TMS,isomer #3	C[Si](C)(C)N1N=NC(C(CC2=CC=C(C3=CC=CC=C3)C=C2)NCP(=O)(O)O)=N1	5284.3	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TMS,isomer #1	C[Si](C)(C)OP(=O)(CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)O[Si](C)(C)C	3369.8	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TMS,isomer #1	C[Si](C)(C)OP(=O)(CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)O[Si](C)(C)C	3064.4	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TMS,isomer #1	C[Si](C)(C)OP(=O)(CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)O[Si](C)(C)C	4222.1	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)[Si](C)(C)C	3397.5	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)[Si](C)(C)C	3131.7	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)[Si](C)(C)C	4349.8	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1	3497.5	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1	3119.3	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1	4492.4	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TMS,isomer #4	C[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1	3590.7	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TMS,isomer #4	C[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1	3262.9	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TMS,isomer #4	C[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1	4670.7	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TMS,isomer #1	C[Si](C)(C)OP(=O)(CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)[Si](C)(C)C)O[Si](C)(C)C	3367.8	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TMS,isomer #1	C[Si](C)(C)OP(=O)(CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)[Si](C)(C)C)O[Si](C)(C)C	3107.6	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TMS,isomer #1	C[Si](C)(C)OP(=O)(CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)[Si](C)(C)C)O[Si](C)(C)C	3963.3	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TMS,isomer #2	C[Si](C)(C)OP(=O)(CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1)O[Si](C)(C)C	3424.5	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TMS,isomer #2	C[Si](C)(C)OP(=O)(CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1)O[Si](C)(C)C	3149.2	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TMS,isomer #2	C[Si](C)(C)OP(=O)(CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1)O[Si](C)(C)C	4022.2	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1)[Si](C)(C)C	3520.2	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1)[Si](C)(C)C	3203.5	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1)[Si](C)(C)C	4163.8	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,4TMS,isomer #1	C[Si](C)(C)OP(=O)(CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1)[Si](C)(C)C)O[Si](C)(C)C	3512.0	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,4TMS,isomer #1	C[Si](C)(C)OP(=O)(CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1)[Si](C)(C)C)O[Si](C)(C)C	3202.2	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,4TMS,isomer #1	C[Si](C)(C)OP(=O)(CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C)N=N1)[Si](C)(C)C)O[Si](C)(C)C	3824.2	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	3716.3	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	3245.8	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	4871.7	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	3704.6	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	3386.3	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1	4962.8	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1N=NC(C(CC2=CC=C(C3=CC=CC=C3)C=C2)NCP(=O)(O)O)=N1	3788.6	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1N=NC(C(CC2=CC=C(C3=CC=CC=C3)C=C2)NCP(=O)(O)O)=N1	3367.4	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1N=NC(C(CC2=CC=C(C3=CC=CC=C3)C=C2)NCP(=O)(O)O)=N1	5140.7	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)O[Si](C)(C)C(C)(C)C	3817.0	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)O[Si](C)(C)C(C)(C)C	3433.9	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)O[Si](C)(C)C(C)(C)C	4454.2	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)[Si](C)(C)C(C)(C)C	3842.0	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)[Si](C)(C)C(C)(C)C	3503.1	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)[Si](C)(C)C(C)(C)C	4507.9	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1	3856.5	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1	3569.8	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1	4528.8	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1	3930.8	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1	3698.5	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1	4617.4	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3970.7	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3660.3	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=N[NH]N=N1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4220.9	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1)O[Si](C)(C)C(C)(C)C	3961.9	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1)O[Si](C)(C)C(C)(C)C	3776.9	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(CNC(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1)O[Si](C)(C)C(C)(C)C	4221.3	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1)[Si](C)(C)C(C)(C)C	4034.6	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1)[Si](C)(C)C(C)(C)C	3850.7	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1)[Si](C)(C)C(C)(C)C	4298.6	Standard polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4157.9	Semi standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4025.7	Standard non polar	33892256
(S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(CN(C(CC1=CC=C(C2=CC=CC=C2)C=C1)C1=NN([Si](C)(C)C(C)(C)C)N=N1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4084.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3930000000-b55136b12d5f446cddde	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid 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 - (S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid 10V, Positive-QTOF	splash10-03di-0009000000-d7d1787172e5bb998f60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid 20V, Positive-QTOF	splash10-03di-0019000000-772811857ecf92533754	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid 40V, Positive-QTOF	splash10-004j-0941000000-76861d81b65d466fb1a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid 10V, Negative-QTOF	splash10-0a4i-0009000000-f50eb2e0e90a4ab374cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid 20V, Negative-QTOF	splash10-0a4i-2009000000-7bc1e074e3a7b6745a21	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid 40V, Negative-QTOF	splash10-004i-9010000000-2a1fbcca4bc3c94b7f69	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

14136257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19427695

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 (S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid (HMDB0249874)

MOL for HMDB0249874 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

3D MOL for HMDB0249874 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

3D SDF for HMDB0249874 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

3D-SDF for HMDB0249874 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

PDB for HMDB0249874 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

3D PDB for HMDB0249874 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

SMILES for HMDB0249874 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

INCHI for HMDB0249874 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

Structure for HMDB0249874 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

3D Structure for HMDB0249874 ((S)-2-Biphenyl-4-yl-1-(1H-tetrazol-5-yl)ethylaminomethyl phosphonic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra