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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3)transporters (3) Show 6 proteins XML

enzymes (3)transporters (3) Show 6 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:52 UTC

HMDB ID

HMDB0015101

Secondary Accession Numbers

HMDB15101

Metabolite Identification

Common Name

Telmisartan

Description

Telmisartan, also known as bibr 277 or micardis, 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. Telmisartan is a drug which is used alone or in combination with other classes of antihypertensives for the treatment of hypertension. also used in the treatment of diabetic nephropathy in hypertensive patients with type 2 diabetes mellitus, as well as the treatment of congestive heart failure (only in patients who cannot tolerate ace inhibitors). A month supply in the United Kingdom costs the NHS less than £2 as of 2019. Telmisartan is an angiotensin II receptor blocker that shows high affinity for the angiotensin II receptor type 1 (AT1), with a binding affinity 3000 times greater for AT1 than AT2. Telmisartan is a very strong basic compound (based on its pKa). Food intake has no clinically relevant influence on the kinetics of telmisartan. In humans, telmisartan is involved in telmisartan action pathway.

Structure

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

966
  Mrv0541 02231215082D          

 39 44  0  0  0  0            999 V2000
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    9.4945    1.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1110   -2.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -1.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    0.1199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  2  0  0  0  0
M  END

HMDB0015101
     RDKit          3D
Telmisartan
 69 74  0  0  0  0  0  0  0  0999 V2000
   -0.0725    6.2529   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    5.5971   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2312    3.3382   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 69  1  0
M  END

966
  Mrv0541 02231215082D          

 39 44  0  0  0  0            999 V2000
   10.5580    2.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945    1.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 20  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  2  0  0  0  0
 21 30  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 33  2  0  0  0  0
 34 36  2  0  0  0  0
 34 39  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015101

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)

> <INCHI_KEY>
RMMXLENWKUUMAY-UHFFFAOYSA-N

> <FORMULA>
C33H30N4O2

> <MOLECULAR_WEIGHT>
514.6169

> <EXACT_MASS>
514.236876224

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
58.61416121349462

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
6.040852203862813

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6459569629207307

> <JCHEM_PKA_STRONGEST_BASIC>
6.128050434619358

> <JCHEM_POLAR_SURFACE_AREA>
72.94

> <JCHEM_REFRACTIVITY>
164.48879999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
telmisartan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015101
     RDKit          3D
Telmisartan
 69 74  0  0  0  0  0  0  0  0999 V2000
   -0.0725    6.2529   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    5.5971   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    4.2308   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    3.3382   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    3.6983    0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    2.6747    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    2.5133    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366    3.5910    1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367    1.3275    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    0.3140   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -0.9844   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -1.9431   -1.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -3.0485   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -4.2557   -1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892   -5.2358   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7914   -5.0297   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993   -3.8180    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802   -2.8304   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -1.5541    0.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -0.9692    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    0.5102   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    1.6694   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0807   -1.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    1.2979   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    0.5788   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -0.6533   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -1.4056    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -0.9084    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568   -1.6287    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888   -1.0552    2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011   -1.7191    2.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7304   -2.9567    2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2447   -3.5484    1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   -2.8909    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -3.5413   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -3.0542   -1.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -4.8350   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442    0.3285   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    1.0727   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    7.2485   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709    6.4841   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461    5.7015   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    5.4196    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    6.2036   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    4.3751   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    3.8491   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    4.0741    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    3.2657    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    4.3993    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    1.2488    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -4.3864   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -6.2131   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457   -5.7687   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6847   -3.6591    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195   -0.6345    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3394   -1.7919    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293   -0.1942    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -0.2749   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    1.9546   -2.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    0.5287   -2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -1.0723   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -2.3539    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317   -0.0525    2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224   -1.2872    3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599   -3.4768    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718   -4.5242    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721   -5.0058   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    0.7103   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    2.0220   -1.4295 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  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
 18 19  1  0
 19 20  1  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 28 38  1  0
 38 39  2  0
 23  4  1  0
 39 25  1  0
 22  6  1  0
 34 29  1  0
 19 11  1  0
 18 13  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 966                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      19.708   5.208   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      17.723   3.427   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      13.274  -1.600   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      13.274  -4.078   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       6.417  -1.923   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       7.657   0.224   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      11.817  -2.069   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.173  -2.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.817  -3.609   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.752  -0.136   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.713  -2.839   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.149  -2.069   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.483  -1.299   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.483  -4.379   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.149  -3.609   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.816  -1.299   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.259   0.182   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.483  -4.173   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.483  -5.919   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.390  -0.788   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.160   0.546   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.738   1.645   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.288  -0.965   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.023  -4.173   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.100  -3.430   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.273   0.817   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.244   1.963   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.795  -0.647   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.850  -0.788   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.390   1.880   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.780   1.135   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.080   0.546   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.850   1.880   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.258   2.598   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.808  -0.012   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.765   2.916   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.315   0.306   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.794   1.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.230   3.745   0.000  0.00  0.00           C+0
CONECT    1   39                                                            
CONECT    2   39                                                            
CONECT    3    7    8   10                                                  
CONECT    4    8    9                                                       
CONECT    5   16   20   25                                                  
CONECT    6   16   21                                                       
CONECT    7    3    9   13                                                  
CONECT    8    3    4   11                                                  
CONECT    9    4    7   14                                                  
CONECT   10    3   17                                                       
CONECT   11    8   18                                                       
CONECT   12   13   15   16                                                  
CONECT   13    7   12                                                       
CONECT   14    9   15   19                                                  
CONECT   15   12   14                                                       
CONECT   16    5    6   12                                                  
CONECT   17   10   22   23                                                  
CONECT   18   11   24                                                       
CONECT   19   14                                                            
CONECT   20    5   21   29                                                  
CONECT   21    6   20   30                                                  
CONECT   22   17   27                                                       
CONECT   23   17   28                                                       
CONECT   24   18                                                            
CONECT   25    5                                                            
CONECT   26   27   28   31                                                  
CONECT   27   22   26                                                       
CONECT   28   23   26                                                       
CONECT   29   20   32                                                       
CONECT   30   21   33                                                       
CONECT   31   26   34   35                                                  
CONECT   32   29   33                                                       
CONECT   33   30   32                                                       
CONECT   34   31   36   39                                                  
CONECT   35   31   37                                                       
CONECT   36   34   38                                                       
CONECT   37   35   38                                                       
CONECT   38   36   37                                                       
CONECT   39    1    2   34                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    HMDB0015101
HETATM    1  C1  UNL     1      -0.072   6.253  -0.868  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.170   5.597  -0.346  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.400   4.231  -1.001  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.231   3.338  -0.711  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.823   3.698   0.043  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.718   2.675   0.110  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.932   2.513   0.722  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.537   3.591   1.532  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.637   1.328   0.602  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.113   0.314  -0.134  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.736  -0.984  -0.305  1.00  0.00           C  
HETATM   12  N2  UNL     1      -3.250  -1.943  -1.175  1.00  0.00           N  
HETATM   13  C11 UNL     1      -3.991  -3.048  -1.124  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.879  -4.256  -1.815  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.789  -5.236  -1.566  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.791  -5.030  -0.652  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.899  -3.818   0.038  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.980  -2.830  -0.215  1.00  0.00           C  
HETATM   19  N3  UNL     1      -4.790  -1.554   0.266  1.00  0.00           N  
HETATM   20  C17 UNL     1      -5.647  -0.969   1.284  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.872   0.510  -0.747  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.141   1.669  -0.652  1.00  0.00           C  
HETATM   23  N4  UNL     1       0.051   2.081  -1.150  1.00  0.00           N  
HETATM   24  C20 UNL     1       0.945   1.298  -1.976  1.00  0.00           C  
HETATM   25  C21 UNL     1       1.970   0.579  -1.215  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.670  -0.653  -0.676  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.584  -1.406   0.053  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.843  -0.908   0.250  1.00  0.00           C  
HETATM   29  C25 UNL     1       4.857  -1.629   0.985  1.00  0.00           C  
HETATM   30  C26 UNL     1       5.389  -1.055   2.149  1.00  0.00           C  
HETATM   31  C27 UNL     1       6.301  -1.719   2.885  1.00  0.00           C  
HETATM   32  C28 UNL     1       6.730  -2.957   2.526  1.00  0.00           C  
HETATM   33  C29 UNL     1       6.245  -3.548   1.411  1.00  0.00           C  
HETATM   34  C30 UNL     1       5.303  -2.891   0.627  1.00  0.00           C  
HETATM   35  C31 UNL     1       4.854  -3.541  -0.585  1.00  0.00           C  
HETATM   36  O1  UNL     1       4.075  -3.054  -1.421  1.00  0.00           O  
HETATM   37  O2  UNL     1       5.319  -4.835  -0.871  1.00  0.00           O  
HETATM   38  C32 UNL     1       4.144   0.328  -0.290  1.00  0.00           C  
HETATM   39  C33 UNL     1       3.244   1.073  -1.010  1.00  0.00           C  
HETATM   40  H1  UNL     1       0.222   7.248  -1.310  1.00  0.00           H  
HETATM   41  H2  UNL     1      -0.771   6.484  -0.049  1.00  0.00           H  
HETATM   42  H3  UNL     1      -0.546   5.702  -1.702  1.00  0.00           H  
HETATM   43  H4  UNL     1       1.093   5.420   0.738  1.00  0.00           H  
HETATM   44  H5  UNL     1       2.072   6.204  -0.543  1.00  0.00           H  
HETATM   45  H6  UNL     1       1.506   4.375  -2.092  1.00  0.00           H  
HETATM   46  H7  UNL     1       2.322   3.849  -0.520  1.00  0.00           H  
HETATM   47  H8  UNL     1      -2.768   4.074   2.186  1.00  0.00           H  
HETATM   48  H9  UNL     1      -4.415   3.266   2.084  1.00  0.00           H  
HETATM   49  H10 UNL     1      -3.829   4.399   0.799  1.00  0.00           H  
HETATM   50  H11 UNL     1      -4.618   1.249   1.100  1.00  0.00           H  
HETATM   51  H12 UNL     1      -3.082  -4.386  -2.526  1.00  0.00           H  
HETATM   52  H13 UNL     1      -4.759  -6.213  -2.076  1.00  0.00           H  
HETATM   53  H14 UNL     1      -6.546  -5.769  -0.409  1.00  0.00           H  
HETATM   54  H15 UNL     1      -6.685  -3.659   0.752  1.00  0.00           H  
HETATM   55  H16 UNL     1      -5.120  -0.634   2.174  1.00  0.00           H  
HETATM   56  H17 UNL     1      -6.339  -1.792   1.668  1.00  0.00           H  
HETATM   57  H18 UNL     1      -6.329  -0.194   0.915  1.00  0.00           H  
HETATM   58  H19 UNL     1      -1.428  -0.275  -1.355  1.00  0.00           H  
HETATM   59  H20 UNL     1       1.391   1.955  -2.778  1.00  0.00           H  
HETATM   60  H21 UNL     1       0.364   0.529  -2.554  1.00  0.00           H  
HETATM   61  H22 UNL     1       0.682  -1.072  -0.822  1.00  0.00           H  
HETATM   62  H23 UNL     1       2.247  -2.354   0.439  1.00  0.00           H  
HETATM   63  H24 UNL     1       5.032  -0.052   2.427  1.00  0.00           H  
HETATM   64  H25 UNL     1       6.722  -1.287   3.789  1.00  0.00           H  
HETATM   65  H26 UNL     1       7.460  -3.477   3.125  1.00  0.00           H  
HETATM   66  H27 UNL     1       6.572  -4.524   1.112  1.00  0.00           H  
HETATM   67  H28 UNL     1       6.172  -5.006  -1.363  1.00  0.00           H  
HETATM   68  H29 UNL     1       5.162   0.710  -0.120  1.00  0.00           H  
HETATM   69  H30 UNL     1       3.489   2.022  -1.429  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5    5   23
CONECT    5    6
CONECT    6    7    7   22
CONECT    7    8    9
CONECT    8   47   48   49
CONECT    9   10   10   50
CONECT   10   11   21
CONECT   11   12   12   19
CONECT   12   13
CONECT   13   14   14   18
CONECT   14   15   51
CONECT   15   16   16   52
CONECT   16   17   53
CONECT   17   18   18   54
CONECT   18   19
CONECT   19   20
CONECT   20   55   56   57
CONECT   21   22   22   58
CONECT   22   23
CONECT   23   24
CONECT   24   25   59   60
CONECT   25   26   26   39
CONECT   26   27   61
CONECT   27   28   28   62
CONECT   28   29   38
CONECT   29   30   30   34
CONECT   30   31   63
CONECT   31   32   32   64
CONECT   32   33   65
CONECT   33   34   34   66
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   67
CONECT   38   39   39   68
CONECT   39   69
END

HMDB0015101
     RDKit          3D
Telmisartan
 69 74  0  0  0  0  0  0  0  0999 V2000
   -0.0725    6.2529   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    5.5971   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    4.2308   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    3.3382   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    3.6983    0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    2.6747    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    2.5133    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366    3.5910    1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367    1.3275    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    0.3140   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -0.9844   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -1.9431   -1.1753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914   -3.0485   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -4.2557   -1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892   -5.2358   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7914   -5.0297   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993   -3.8180    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802   -2.8304   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -1.5541    0.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -0.9692    1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    0.5102   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    1.6694   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0807   -1.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    1.2979   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    0.5788   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -0.6533   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -1.4056    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429   -0.9084    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568   -1.6287    0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888   -1.0552    2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011   -1.7191    2.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7304   -2.9567    2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2447   -3.5484    1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   -2.8909    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -3.5413   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750   -3.0542   -1.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -4.8350   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442    0.3285   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    1.0727   -1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    7.2485   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709    6.4841   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461    5.7015   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    5.4196    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    6.2036   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    4.3751   -2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    3.8491   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    4.0741    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    3.2657    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    4.3993    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    1.2488    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -4.3864   -2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -6.2131   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457   -5.7687   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6847   -3.6591    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1195   -0.6345    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3394   -1.7919    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293   -0.1942    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -0.2749   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    1.9546   -2.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    0.5287   -2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -1.0723   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -2.3539    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317   -0.0525    2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224   -1.2872    3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599   -3.4768    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718   -4.5242    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721   -5.0058   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    0.7103   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    2.0220   -1.4295 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  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
 18 19  1  0
 19 20  1  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 28 38  1  0
 38 39  2  0
 23  4  1  0
 39 25  1  0
 22  6  1  0
 34 29  1  0
 19 11  1  0
 18 13  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 24 59  1  0
 24 60  1  0
 26 61  1  0
 27 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 33 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-((1,4'-Dimethyl-2'-propyl(2,6'-bi-1H-benzimidazol)-1'-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid	ChEBI
4'-((4-Methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl)methyl)-2-biphenylcarboxylic acid	ChEBI
4'-[(1,4'-Dimethyl-2'propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carboxylic acid	ChEBI
4'-[(1,7'-Dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid	ChEBI
BIBR 277	ChEBI
Micardis	ChEBI
4'-((1,4'-Dimethyl-2'-propyl(2,6'-bi-1H-benzimidazol)-1'-yl)methyl)-(1,1'-biphenyl)-2-carboxylate	Generator
4'-((4-Methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl)methyl)-2-biphenylcarboxylate	Generator
4'-[(1,4'-Dimethyl-2'propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carboxylate	Generator
4'-[(1,7'-Dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylate	Generator
BIBR 277Se	HMDB
Pritor	HMDB
BIBR-277	HMDB
Telmisartan tablets	HMDB

Chemical Formula

C₃₃H₃₀N₄O₂

Average Molecular Weight

514.6169

Monoisotopic Molecular Weight

514.236876224

IUPAC Name

2-(4-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoic acid

Traditional Name

telmisartan

CAS Registry Number

144701-48-4

SMILES

CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)

InChI Key

RMMXLENWKUUMAY-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
Benzimidazole
Benzoic acid or derivatives
Benzoic acid
Benzoyl
N-substituted imidazole
Imidazole
Azole
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

biphenyls (CHEBI:9434 )
benzimidazoles (CHEBI:9434 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Blood (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015101)
Membrane (HMDB: HMDB0015101)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Telmisartan Action Pathway (PathBank: SMP0000164)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	261 - 263 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0035 g/L	Not Available
LogP	7.7	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0035 g/L	ALOGPS
logP	6.66	ALOGPS
logP	6.04	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	6.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.94 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	164.49 m³·mol⁻¹	ChemAxon
Polarizability	58.61 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	219.864	31661259
DarkChem	[M-H]-	220.155	31661259
DeepCCS	[M+H]+	223.506	30932474
DeepCCS	[M-H]-	221.11	30932474
DeepCCS	[M-2H]-	253.995	30932474
DeepCCS	[M+Na]+	229.419	30932474
AllCCS	[M+H]+	229.6	32859911
AllCCS	[M+H-H2O]+	227.8	32859911
AllCCS	[M+NH4]+	231.2	32859911
AllCCS	[M+Na]+	231.7	32859911
AllCCS	[M-H]-	211.3	32859911
AllCCS	[M+Na-2H]-	211.4	32859911
AllCCS	[M+HCOO]-	211.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Telmisartan	CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O	6348.0	Standard polar	33892256
Telmisartan	CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O	3832.4	Standard non polar	33892256
Telmisartan	CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O	4844.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Telmisartan,1TMS,isomer #1	CCCC1=NC2=C(C)C=C(C3=NC4=CC=CC=C4N3C)C=C2N1CC1=CC=C(C2=CC=CC=C2C(=O)O[Si](C)(C)C)C=C1	4794.3	Semi standard non polar	33892256
Telmisartan,1TBDMS,isomer #1	CCCC1=NC2=C(C)C=C(C3=NC4=CC=CC=C4N3C)C=C2N1CC1=CC=C(C2=CC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4983.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Telmisartan GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1391600000-b7b1d6d3189b5d2dfc57	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Telmisartan GC-MS (1 TMS) - 70eV, Positive	splash10-00e9-5381490000-c37e35b281270dd6eedb	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-qTof , Positive-QTOF	splash10-014i-0020390000-96e1851c27d6f6e79183	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-QTOF , negative-QTOF	splash10-03di-0000090000-219191b231632ae82938	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-QTOF , negative-QTOF	splash10-03di-0002490000-d9a86d68a321494f4172	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-QTOF , negative-QTOF	splash10-00li-0095500000-433f75bf696d30339ffe	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-QTOF , negative-QTOF	splash10-000i-0093100000-d1a212009af2d2b6d576	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-QTOF , negative-QTOF	splash10-000i-0093000000-dc77c406187bdc1b4750	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-ITFT , negative-QTOF	splash10-014i-0000900000-2da316f976108d0ab57a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-ITFT , negative-QTOF	splash10-03di-0000090000-fa13ab012f6c3edda644	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-ITFT , negative-QTOF	splash10-0fri-0094500000-fc4e746d5acf7c28974b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-ITFT , negative-QTOF	splash10-000i-0093000000-739535a2fb80154ac329	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-ITFT , negative-QTOF	splash10-000i-0093000000-7b45a183400fc2d5c56e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-ITFT , negative-QTOF	splash10-0079-0090000000-f2b72bb436b094188b4b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-ITFT , negative-QTOF	splash10-03di-0000090000-4193d926fb43b7e7650a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-ITFT , negative-QTOF	splash10-00ri-0090400000-4c927fd317a9c571c8c1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-ITFT , negative-QTOF	splash10-000i-0094000000-a362fb77a1bf330b4d4b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-ITFT , negative-QTOF	splash10-0f79-0095000000-c9574b21fc223d1415ff	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-ITFT , negative-QTOF	splash10-000i-0090000000-0d0b0eddab1ab829b1c1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-ITFT , negative-QTOF	splash10-00di-0090000000-95cf0efe8a365f6e1b11	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Telmisartan LC-ESI-ITFT , negative-QTOF	splash10-014i-0000900000-3c8f5cf8f5d9a897d72d	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telmisartan 10V, Positive-QTOF	splash10-014i-0001790000-123c9048f032a4eb3562	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telmisartan 20V, Positive-QTOF	splash10-014i-0002920000-85bfad8eb848e0c25b30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telmisartan 40V, Positive-QTOF	splash10-000f-3404900000-06f75fcbbe3bd8d84a55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telmisartan 10V, Negative-QTOF	splash10-03di-0000490000-a739d296c35c2238898e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telmisartan 20V, Negative-QTOF	splash10-02t9-0000940000-bc1ede93fed547acb308	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telmisartan 40V, Negative-QTOF	splash10-0udj-1863900000-efee3f29c696a7b0d77b	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Telmisartan Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00966	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00966	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00966

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59391

KEGG Compound ID

C07710

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Telmisartan

METLIN ID

Not Available

PubChem Compound

65999

PDB ID

TLS

ChEBI ID

9434

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

# Kumar AS, Ghosh S, Mehta GN: Efficient and improved synthesis of Telmisartan. Beilstein J Org Chem. 2010 Mar 11;6:25. 'Pubmed':http://www.ncbi.nlm.nih.gov/pubmed/20502601

Material Safety Data Sheet (MSDS)

Not Available

General References

Sharpe M, Jarvis B, Goa KL: Telmisartan: a review of its use in hypertension. Drugs. 2001;61(10):1501-29. [PubMed:11558835 ]
Galzerano D, Capogrosso C, Di Michele S, Galzerano A, Paparello P, Lama D, Gaudio C: New standards in hypertension and cardiovascular risk management: focus on telmisartan. Vasc Health Risk Manag. 2010 Mar 24;6:113-33. [PubMed:20448797 ]
Smith DH: Treatment of hypertension with an angiotensin II-receptor antagonist compared with an angiotensin-converting enzyme inhibitor: a review of clinical studies of telmisartan and enalapril. Clin Ther. 2002 Oct;24(10):1484-501. [PubMed:12462282 ]
Kumar AS, Ghosh S, Mehta GN: Efficient and improved synthesis of Telmisartan. Beilstein J Org Chem. 2010 Mar 11;6:25. doi: 10.3762/bjoc.6.25. [PubMed:20502601 ]

Enzymes

Enzyme Details

1. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Type-1 angiotensin II receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for angiotensin II. Mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system
Gene Name:: AGTR1
Uniprot ID:: P30556
Molecular weight:: 41060.5

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Karlberg BE, Lins LE, Hermansson K: Efficacy and safety of telmisartan, a selective AT1 receptor antagonist, compared with enalapril in elderly patients with primary hypertension. TEES Study Group. J Hypertens. 1999 Feb;17(2):293-302. [PubMed:10067800 ]
Balt JC, Mathy MJ, Nap A, Pfaffendorf M, van Zwieten PA: Effect of the AT1-receptor antagonists losartan, irbesartan, and telmisartan on angiotensin II-induced facilitation of sympathetic neurotransmission in the rat mesenteric artery. J Cardiovasc Pharmacol. 2001 Jul;38(1):141-8. [PubMed:11444497 ]
Gohlke P, Weiss S, Jansen A, Wienen W, Stangier J, Rascher W, Culman J, Unger T: AT1 receptor antagonist telmisartan administered peripherally inhibits central responses to angiotensin II in conscious rats. J Pharmacol Exp Ther. 2001 Jul;298(1):62-70. [PubMed:11408526 ]
Strohmenger HU, Lindner KH, Wienen W, Vogt J: Effects of the AT1-selective angiotensin II antagonist, telmisartan, on hemodynamics and ventricular function after cardiopulmonary resuscitation in pigs. Resuscitation. 1997 Aug;35(1):61-8. [PubMed:9259062 ]
Fujimoto M, Masuzaki H, Tanaka T, Yasue S, Tomita T, Okazawa K, Fujikura J, Chusho H, Ebihara K, Hayashi T, Hosoda K, Nakao K: An angiotensin II AT1 receptor antagonist, telmisartan augments glucose uptake and GLUT4 protein expression in 3T3-L1 adipocytes. FEBS Lett. 2004 Oct 22;576(3):492-7. [PubMed:15498586 ]
Sharpe M, Jarvis B, Goa KL: Telmisartan: a review of its use in hypertension. Drugs. 2001;61(10):1501-29. [PubMed:11558835 ]
McClellan KJ, Markham A: Telmisartan. Drugs. 1998 Dec;56(6):1039-44; discussion 1045-6. [PubMed:9878991 ]
Galzerano D, Capogrosso C, Di Michele S, Galzerano A, Paparello P, Lama D, Gaudio C: New standards in hypertension and cardiovascular risk management: focus on telmisartan. Vasc Health Risk Manag. 2010 Mar 24;6:113-33. [PubMed:20448797 ]
Tagami T, Yamamoto H, Moriyama K, Sawai K, Usui T, Shimatsu A, Naruse M: A selective peroxisome proliferator-activated receptor-gamma modulator, telmisartan, binds to the receptor in a different fashion from thiazolidinediones. Endocrinology. 2009 Feb;150(2):862-70. doi: 10.1210/en.2008-0502. Epub 2009 Jan 15. [PubMed:19147680 ]
Imayama I, Ichiki T, Inanaga K, Ohtsubo H, Fukuyama K, Ono H, Hashiguchi Y, Sunagawa K: Telmisartan downregulates angiotensin II type 1 receptor through activation of peroxisome proliferator-activated receptor gamma. Cardiovasc Res. 2006 Oct 1;72(1):184-90. Epub 2006 Jul 21. [PubMed:16938288 ]
Kurtz TW: Beyond the classic angiotensin-receptor-blocker profile. Nat Clin Pract Cardiovasc Med. 2008 Jul;5 Suppl 1:S19-26. doi: 10.1038/ncpcardio0805. [PubMed:18580862 ]
Yamagishi S, Takeuchi M: Telmisartan is a promising cardiometabolic sartan due to its unique PPAR-gamma-inducing property. Med Hypotheses. 2005;64(3):476-8. [PubMed:15617852 ]
Yamagishi S, Nakamura K, Matsui T: Potential utility of telmisartan, an angiotensin II type 1 receptor blocker with peroxisome proliferator-activated receptor-gamma (PPAR-gamma)-modulating activity for the treatment of cardiometabolic disorders. Curr Mol Med. 2007 Aug;7(5):463-9. [PubMed:17691961 ]

Enzyme Details

3. Peroxisome proliferator-activated receptor gamma

General function:: Involved in DNA binding
Specific function:: Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the receptor binds to a promoter element in the gene for acyl-CoA oxidase and activates its transcription. It therefore controls the peroxisomal beta-oxidation pathway of fatty acids. Key regulator of adipocyte differentiation and glucose homeostasis
Gene Name:: PPARG
Uniprot ID:: P37231
Molecular weight:: 57619.6

References

Tagami T, Yamamoto H, Moriyama K, Sawai K, Usui T, Shimatsu A, Naruse M: A selective peroxisome proliferator-activated receptor-gamma modulator, telmisartan, binds to the receptor in a different fashion from thiazolidinediones. Endocrinology. 2009 Feb;150(2):862-70. doi: 10.1210/en.2008-0502. Epub 2009 Jan 15. [PubMed:19147680 ]
Imayama I, Ichiki T, Inanaga K, Ohtsubo H, Fukuyama K, Ono H, Hashiguchi Y, Sunagawa K: Telmisartan downregulates angiotensin II type 1 receptor through activation of peroxisome proliferator-activated receptor gamma. Cardiovasc Res. 2006 Oct 1;72(1):184-90. Epub 2006 Jul 21. [PubMed:16938288 ]
Kurtz TW: Beyond the classic angiotensin-receptor-blocker profile. Nat Clin Pract Cardiovasc Med. 2008 Jul;5 Suppl 1:S19-26. doi: 10.1038/ncpcardio0805. [PubMed:18580862 ]
Yamagishi S, Takeuchi M: Telmisartan is a promising cardiometabolic sartan due to its unique PPAR-gamma-inducing property. Med Hypotheses. 2005;64(3):476-8. [PubMed:15617852 ]
Kurtz TW: Treating the metabolic syndrome: telmisartan as a peroxisome proliferator-activated receptor-gamma activator. Acta Diabetol. 2005 Apr;42 Suppl 1:S9-16. [PubMed:15868121 ]
Yamagishi S, Nakamura K, Matsui T: Potential utility of telmisartan, an angiotensin II type 1 receptor blocker with peroxisome proliferator-activated receptor-gamma (PPAR-gamma)-modulating activity for the treatment of cardiometabolic disorders. Curr Mol Med. 2007 Aug;7(5):463-9. [PubMed:17691961 ]
Yamagishi S, Takenaka K, Inoue H: Role of insulin-sensitizing property of telmisartan, a commercially available angiotensin II type 1 receptor blocker in preventing the development of atrial fibrillation. Med Hypotheses. 2006;66(1):118-20. Epub 2005 Sep 12. [PubMed:16154710 ]

Transporters

Enzyme Details

1. Canalicular multispecific organic anion transporter 1

General function:: Involved in ATP binding
Specific function:: Mediates hepatobiliary excretion of numerous organic anions. May function as a cellular cisplatin transporter
Gene Name:: ABCC2
Uniprot ID:: Q92887
Molecular weight:: 174205.6

References

Weiss J, Sauer A, Divac N, Herzog M, Schwedhelm E, Boger RH, Haefeli WE, Benndorf RA: Interaction of angiotensin receptor type 1 blockers with ATP-binding cassette transporters. Biopharm Drug Dispos. 2010 Mar;31(2-3):150-61. doi: 10.1002/bdd.699. [PubMed:20222053 ]

Enzyme Details

2. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

References

Weiss J, Sauer A, Divac N, Herzog M, Schwedhelm E, Boger RH, Haefeli WE, Benndorf RA: Interaction of angiotensin receptor type 1 blockers with ATP-binding cassette transporters. Biopharm Drug Dispos. 2010 Mar;31(2-3):150-61. doi: 10.1002/bdd.699. [PubMed:20222053 ]

Enzyme Details

3. ATP-binding cassette sub-family G member 2

General function:: Involved in ATP binding
Specific function:: Xenobiotic transporter that may play an important role in the exclusion of xenobiotics from the brain. May be involved in brain-to-blood efflux. Appears to play a major role in the multidrug resistance phenotype of several cancer cell lines. When overexpressed, the transfected cells become resistant to mitoxantrone, daunorubicin and doxorubicin, display diminished intracellular accumulation of daunorubicin, and manifest an ATP- dependent increase in the efflux of rhodamine 123
Gene Name:: ABCG2
Uniprot ID:: Q9UNQ0
Molecular weight:: 72313.5

References

Weiss J, Sauer A, Divac N, Herzog M, Schwedhelm E, Boger RH, Haefeli WE, Benndorf RA: Interaction of angiotensin receptor type 1 blockers with ATP-binding cassette transporters. Biopharm Drug Dispos. 2010 Mar;31(2-3):150-61. doi: 10.1002/bdd.699. [PubMed:20222053 ]

Showing metabocard for Telmisartan (HMDB0015101)

MOL for HMDB0015101 (Telmisartan)

3D MOL for HMDB0015101 (Telmisartan)

3D SDF for HMDB0015101 (Telmisartan)

3D-SDF for HMDB0015101 (Telmisartan)

PDB for HMDB0015101 (Telmisartan)

3D PDB for HMDB0015101 (Telmisartan)

SMILES for HMDB0015101 (Telmisartan)

INCHI for HMDB0015101 (Telmisartan)

Structure for HMDB0015101 (Telmisartan)

3D Structure for HMDB0015101 (Telmisartan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

Transporters

References

References

References