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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:21:49 UTC

Update Date

2021-09-26 23:03:59 UTC

HMDB ID

HMDB0251768

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Embusartan

Description

methyl 6-butyl-1-{[3-fluoro-2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxylate 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 methyl 6-butyl-1-{[3-fluoro-2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Embusartan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Embusartan 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


  Mrv1652309112111222D          

 34 37  0  0  0  0            999 V2000
   -2.9646    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    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
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.1759    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   -4.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -4.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 14 30  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0251768
     RDKit          3D
Embusartan
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.3993   -3.8342   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -3.3227   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347   -1.7888   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -1.3827    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    0.0604    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    0.8572    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    2.2149    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    3.0361   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    2.5800   -0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    4.4032    0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    5.3237   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    2.7385    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    1.9342    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    2.5379    1.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344    0.5718    1.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   -0.1410    1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -0.2241    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    0.6824    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    0.6763    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -0.1878   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173   -0.1516   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    0.2609   -2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    0.3362   -3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9253    0.0012   -2.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9540   -0.4077   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8025   -0.4912   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458   -0.9313    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429   -1.0809    1.7745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3828   -1.4983    2.9040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6890   -1.6116    2.7632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9765   -1.2629    1.5337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -1.0814   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -1.0825   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -2.0232   -0.4130 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652   -3.0229   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7068   -4.7713   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406   -3.9730   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -3.6151   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -3.7642    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -1.3746   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -1.5290    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -1.6226   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -1.9373    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    0.4522   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362    5.1245   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    6.3449   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    5.3549    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    3.8200    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -1.1822    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    0.2997    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    1.3978    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973    1.4198    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160    0.5303   -2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7287    0.6560   -4.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209    0.0666   -3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8813   -0.6820   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4023   -1.9233    3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -1.7801   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 20 32  1  0
 32 33  2  0
 33 34  1  0
 15  5  1  0
 33 17  1  0
 26 21  1  0
 31 27  2  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 30 57  1  0
 32 58  1  0
M  END


  Mrv1652309112111222D          

 34 37  0  0  0  0            999 V2000
   -2.9646    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    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
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.1759    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   -4.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -4.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 29  1  0  0  0  0
 14 30  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251768

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=CC(=CC(=O)N1CC1=C(F)C=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(33)34-2)14-23(32)31(19)15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-27-29-30-28-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,27,28,29,30)

> <INCHI_KEY>
LYVGOAYMIAQLHI-UHFFFAOYSA-N

> <FORMULA>
C25H24FN5O3

> <MOLECULAR_WEIGHT>
461.497

> <EXACT_MASS>
461.186317816

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.22520968035076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-butyl-1-{[3-fluoro-2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxylate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
5.411979135333334

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.297162295968429

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4349361120574957

> <JCHEM_POLAR_SURFACE_AREA>
101.07000000000001

> <JCHEM_REFRACTIVITY>
140.58280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-butyl-1-{[3-fluoro-2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-6-oxopyridine-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251768
     RDKit          3D
Embusartan
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.3993   -3.8342   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -3.3227   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347   -1.7888   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -1.3827    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    0.0604    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    0.8572    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    2.2149    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    3.0361   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    2.5800   -0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    4.4032    0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    5.3237   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    2.7385    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    1.9342    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    2.5379    1.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344    0.5718    1.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   -0.1410    1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -0.2241    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    0.6824    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    0.6763    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -0.1878   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173   -0.1516   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    0.2609   -2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    0.3362   -3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9253    0.0012   -2.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9540   -0.4077   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8025   -0.4912   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458   -0.9313    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429   -1.0809    1.7745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3828   -1.4983    2.9040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6890   -1.6116    2.7632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9765   -1.2629    1.5337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -1.0814   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -1.0825   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -2.0232   -0.4130 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652   -3.0229   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7068   -4.7713   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406   -3.9730   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -3.6151   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -3.7642    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -1.3746   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -1.5290    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -1.6226   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -1.9373    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    0.4522   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362    5.1245   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    6.3449   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    5.3549    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    3.8200    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -1.1822    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    0.2997    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    1.3978    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973    1.4198    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160    0.5303   -2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7287    0.6560   -4.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209    0.0666   -3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8813   -0.6820   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4023   -1.9233    3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -1.7801   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 20 32  1  0
 32 33  2  0
 33 34  1  0
 15  5  1  0
 33 17  1  0
 26 21  1  0
 31 27  2  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 30 57  1  0
 32 58  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      -5.534   1.425   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.534  -0.115   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.200  -0.885   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.200  -2.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.867  -3.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.867  -4.735   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.533  -5.505   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.199  -4.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.199  -3.195   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.134  -2.425   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.533  -2.425   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.533  -0.885   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.199  -0.115   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.199   1.425   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.134   2.195   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.468   1.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.468  -0.115   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.134  -0.885   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.802   2.195   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.802   3.735   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.469   3.735   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.381  -1.020   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       5.906  -2.485   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       4.366  -2.485   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       3.890  -1.020   0.000  0.00  0.00           N+0
HETATM   30  F   UNK     0      -1.533   2.195   0.000  0.00  0.00           F+0
HETATM   31  C   UNK     0      -1.533  -7.045   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.867  -7.815   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.199  -7.815   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.199  -9.355   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
CONECT   30   14                                                            
CONECT   31    7   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0251768
HETATM    1  C1  UNL     1       5.399  -3.834  -0.691  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.066  -3.323  -0.222  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.135  -1.789  -0.107  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.747  -1.383   0.367  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.603   0.060   0.561  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.674   0.857   0.116  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.660   2.215   0.305  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.770   3.036  -0.153  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.768   2.580  -0.727  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.697   4.403   0.069  1.00  0.00           O  
HETATM   11  C9  UNL     1       5.683   5.324  -0.312  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.561   2.739   0.941  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.533   1.934   1.363  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.586   2.538   1.934  1.00  0.00           O  
HETATM   15  N1  UNL     1       1.534   0.572   1.180  1.00  0.00           N  
HETATM   16  C12 UNL     1       0.425  -0.141   1.750  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.830  -0.224   0.990  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.849   0.682   1.331  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.039   0.676   0.653  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.327  -0.188  -0.380  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.617  -0.152  -1.080  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.571   0.261  -2.402  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.724   0.336  -3.142  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.925   0.001  -2.569  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.954  -0.408  -1.252  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.802  -0.491  -0.486  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.846  -0.931   0.907  1.00  0.00           C  
HETATM   28  N2  UNL     1      -4.843  -1.081   1.775  1.00  0.00           N  
HETATM   29  N3  UNL     1      -5.383  -1.498   2.904  1.00  0.00           N  
HETATM   30  N4  UNL     1      -6.689  -1.612   2.763  1.00  0.00           N  
HETATM   31  N5  UNL     1      -6.977  -1.263   1.534  1.00  0.00           N  
HETATM   32  C24 UNL     1      -2.344  -1.081  -0.724  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.123  -1.083  -0.037  1.00  0.00           C  
HETATM   34  F1  UNL     1      -0.257  -2.023  -0.413  1.00  0.00           F  
HETATM   35  H1  UNL     1       6.165  -3.023  -0.535  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.707  -4.771  -0.205  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.341  -3.973  -1.804  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.289  -3.615  -0.960  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.753  -3.764   0.741  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.352  -1.375  -1.113  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.943  -1.529   0.560  1.00  0.00           H  
HETATM   42  H8  UNL     1       2.123  -1.623  -0.552  1.00  0.00           H  
HETATM   43  H9  UNL     1       2.374  -1.937   1.204  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.539   0.452  -0.379  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.936   5.124  -1.383  1.00  0.00           H  
HETATM   46  H12 UNL     1       5.210   6.345  -0.250  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.559   5.355   0.346  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.540   3.820   1.097  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.729  -1.182   2.021  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.183   0.300   2.781  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.726   1.398   2.158  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.797   1.420   0.974  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.616   0.530  -2.866  1.00  0.00           H  
HETATM   54  H20 UNL     1      -5.729   0.656  -4.185  1.00  0.00           H  
HETATM   55  H21 UNL     1      -7.821   0.067  -3.167  1.00  0.00           H  
HETATM   56  H22 UNL     1      -7.881  -0.682  -0.759  1.00  0.00           H  
HETATM   57  H23 UNL     1      -7.402  -1.923   3.489  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.512  -1.780  -1.522  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6    6   15
CONECT    6    7   44
CONECT    7    8   12   12
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   45   46   47
CONECT   12   13   48
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   49   50
CONECT   17   18   18   33
CONECT   18   19   51
CONECT   19   20   20   52
CONECT   20   21   32
CONECT   21   22   22   26
CONECT   22   23   53
CONECT   23   24   24   54
CONECT   24   25   55
CONECT   25   26   26   56
CONECT   26   27
CONECT   27   28   31   31
CONECT   28   29   29
CONECT   29   30
CONECT   30   31   57
CONECT   32   33   33   58
CONECT   33   34
END

HMDB0251768
     RDKit          3D
Embusartan
 58 61  0  0  0  0  0  0  0  0999 V2000
    5.3993   -3.8342   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663   -3.3227   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347   -1.7888   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -1.3827    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    0.0604    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    0.8572    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604    2.2149    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    3.0361   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    2.5800   -0.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    4.4032    0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    5.3237   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    2.7385    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    1.9342    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    2.5379    1.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344    0.5718    1.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   -0.1410    1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -0.2241    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    0.6824    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    0.6763    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -0.1878   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173   -0.1516   -1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    0.2609   -2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244    0.3362   -3.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9253    0.0012   -2.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9540   -0.4077   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8025   -0.4912   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8458   -0.9313    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8429   -1.0809    1.7745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3828   -1.4983    2.9040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6890   -1.6116    2.7632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9765   -1.2629    1.5337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -1.0814   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -1.0825   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -2.0232   -0.4130 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652   -3.0229   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7068   -4.7713   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406   -3.9730   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -3.6151   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529   -3.7642    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -1.3746   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -1.5290    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -1.6226   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -1.9373    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    0.4522   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362    5.1245   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    6.3449   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    5.3549    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    3.8200    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -1.1822    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    0.2997    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    1.3978    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973    1.4198    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160    0.5303   -2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7287    0.6560   -4.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209    0.0666   -3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8813   -0.6820   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4023   -1.9233    3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -1.7801   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 20 32  1  0
 32 33  2  0
 33 34  1  0
 15  5  1  0
 33 17  1  0
 26 21  1  0
 31 27  2  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 30 57  1  0
 32 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 6-butyl-1-{[3-fluoro-2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxylic acid	Generator
6-N-Butyl-4-methoxycarbonyl-2-oxo-1-((2'-(1H-tetrazol-5-yl)-3-fluorobiphenyl-4-yl)methyl)-1,2-dihydropyridine	MeSH
Embu-sartan	MeSH

Chemical Formula

C₂₅H₂₄FN₅O₃

Average Molecular Weight

461.497

Monoisotopic Molecular Weight

461.186317816

IUPAC Name

methyl 6-butyl-1-{[3-fluoro-2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxylate

Traditional Name

methyl 2-butyl-1-{[3-fluoro-2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-6-oxopyridine-4-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCC1=CC(=CC(=O)N1CC1=C(F)C=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(=O)OC

InChI Identifier

InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(33)34-2)14-23(32)31(19)15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-27-29-30-28-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,27,28,29,30)

InChI Key

LYVGOAYMIAQLHI-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
Phenyltetrazole
Dihydropyridinecarboxylic acid derivative
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dihydropyridine
Fluorobenzene
Halobenzene
Pyridinone
Aryl fluoride
Aryl halide
Hydropyridine
Pyridine
Azole
Heteroaromatic compound
Methyl ester
Tetrazole
Lactam
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organofluoride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen 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	4.11	ALOGPS
logP	5.41	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	101.07 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	140.58 m³·mol⁻¹	ChemAxon
Polarizability	48.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	207.599	30932474
DeepCCS	[M-H]-	205.204	30932474
DeepCCS	[M-2H]-	238.087	30932474
DeepCCS	[M+Na]+	213.512	30932474
AllCCS	[M+H]+	210.9	32859911
AllCCS	[M+H-H2O]+	208.7	32859911
AllCCS	[M+NH4]+	213.0	32859911
AllCCS	[M+Na]+	213.5	32859911
AllCCS	[M-H]-	207.6	32859911
AllCCS	[M+Na-2H]-	207.9	32859911
AllCCS	[M+HCOO]-	208.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Embusartan	CCCCC1=CC(=CC(=O)N1CC1=C(F)C=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(=O)OC	4542.3	Standard polar	33892256
Embusartan	CCCCC1=CC(=CC(=O)N1CC1=C(F)C=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(=O)OC	3760.5	Standard non polar	33892256
Embusartan	CCCCC1=CC(=CC(=O)N1CC1=C(F)C=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(=O)OC	4001.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Embusartan,1TMS,isomer #1	CCCCC1=CC(C(=O)OC)=CC(=O)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1F	3852.9	Semi standard non polar	33892256
Embusartan,1TMS,isomer #1	CCCCC1=CC(C(=O)OC)=CC(=O)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1F	3718.9	Standard non polar	33892256
Embusartan,1TMS,isomer #1	CCCCC1=CC(C(=O)OC)=CC(=O)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1F	4966.3	Standard polar	33892256
Embusartan,1TBDMS,isomer #1	CCCCC1=CC(C(=O)OC)=CC(=O)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1F	3969.9	Semi standard non polar	33892256
Embusartan,1TBDMS,isomer #1	CCCCC1=CC(C(=O)OC)=CC(=O)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1F	3943.2	Standard non polar	33892256
Embusartan,1TBDMS,isomer #1	CCCCC1=CC(C(=O)OC)=CC(=O)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1F	4886.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Embusartan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gc0-3050900000-658aeefb01e26001244b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Embusartan 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 - Embusartan 10V, Positive-QTOF	splash10-03e9-0010900000-ff9445d930e8b52a346d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Embusartan 20V, Positive-QTOF	splash10-0w29-0061900000-55257faa2a7365be79b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Embusartan 40V, Positive-QTOF	splash10-0udi-0190000000-a31806e1d88eb64e133c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Embusartan 10V, Negative-QTOF	splash10-03di-0000900000-54db2b5c026510d64111	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Embusartan 20V, Negative-QTOF	splash10-01q9-0006900000-b725cf6e075629b1f08d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Embusartan 40V, Negative-QTOF	splash10-0fre-2976500000-a98d16dfb6e87679e743	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

117374

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 Embusartan (HMDB0251768)

MOL for HMDB0251768 (Embusartan)

3D MOL for HMDB0251768 (Embusartan)

3D SDF for HMDB0251768 (Embusartan)

3D-SDF for HMDB0251768 (Embusartan)

PDB for HMDB0251768 (Embusartan)

3D PDB for HMDB0251768 (Embusartan)

SMILES for HMDB0251768 (Embusartan)

INCHI for HMDB0251768 (Embusartan)

Structure for HMDB0251768 (Embusartan)

3D Structure for HMDB0251768 (Embusartan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra