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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:06:49 UTC

Update Date

2021-09-26 23:13:29 UTC

HMDB ID

HMDB0257241

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ripisartan

Description

5-methyl-7-propyl-8-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-[1,2,4]triazolo[1,5-c]pyrimidin-2-ol 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 5-methyl-7-propyl-8-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-[1,2,4]triazolo[1,5-c]pyrimidin-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ripisartan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ripisartan 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


  Mrv1652309112120072D          

 32 36  0  0  0  0            999 V2000
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   -0.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    0.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    0.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -0.0546    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
M  END

HMDB0257241
     RDKit          3D
Ripisartan
 54 58  0  0  0  0  0  0  0  0999 V2000
   -0.9222    3.8995   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858    2.4155   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    2.3026   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    0.9626    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818    0.5629   -0.5738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854   -0.6053   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8305   -0.9453   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051   -1.5159    0.4931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -2.7352    0.8482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -3.1727    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -4.2893    2.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -2.1962    2.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -1.1585    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    0.0731    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    0.3339    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -0.0853    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.2123    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -0.1795    1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -0.8863    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -1.3224   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -2.6836   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -3.1552   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879   -2.2538   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -0.8986   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -0.3989   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635    1.0490   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    1.9735   -0.9049 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    3.1842   -0.7805 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    3.0160   -0.2867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    1.7328   -0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -1.1858   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -0.7906    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    3.9917   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    4.4676   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    4.2607   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    1.9211   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    2.0509   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460    2.9343   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462    2.8313    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4692   -1.6886   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4233   -0.0587   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4047   -1.4199   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110   -3.2381    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -0.2329    2.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    1.4045    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    0.7693    3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    0.0473    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -3.3786    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808   -4.2307   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405   -2.5931   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516   -0.1565   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    3.8280   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -1.7452   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -1.0239   -0.3088 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 19 31  1  0
 31 32  2  0
 14  4  2  0
 32 16  1  0
 13  8  1  0
 25 20  1  0
 30 26  2  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 29 52  1  0
 31 53  1  0
 32 54  1  0
M  END


  Mrv1652309112120072D          

 32 36  0  0  0  0            999 V2000
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   -0.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    0.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    0.7300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -0.0546    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257241

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=C(CC2=CC=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C2=NC(=O)NN2C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N8O/c1-3-6-20-19(22-25-23(32)28-31(22)14(2)24-20)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-26-29-30-27-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,26,27,29,30)

> <INCHI_KEY>
OLJAPHMBAMBVKL-UHFFFAOYSA-N

> <FORMULA>
C23H22N8O

> <MOLECULAR_WEIGHT>
426.484

> <EXACT_MASS>
426.19165736

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.07330924178806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-7-propyl-8-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-2H,3H-[1,2,4]triazolo[1,5-c]pyrimidin-2-one

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
4.508915471333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.48830833270616

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.846814059874432

> <JCHEM_PKA_STRONGEST_BASIC>
-0.47859195008430666

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
134.34500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-7-propyl-8-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-3H-[1,2,4]triazolo[1,5-c]pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257241
     RDKit          3D
Ripisartan
 54 58  0  0  0  0  0  0  0  0999 V2000
   -0.9222    3.8995   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858    2.4155   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    2.3026   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    0.9626    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818    0.5629   -0.5738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854   -0.6053   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8305   -0.9453   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051   -1.5159    0.4931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -2.7352    0.8482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -3.1727    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -4.2893    2.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -2.1962    2.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -1.1585    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    0.0731    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    0.3339    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -0.0853    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.2123    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -0.1795    1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -0.8863    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -1.3224   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -2.6836   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -3.1552   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879   -2.2538   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -0.8986   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -0.3989   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635    1.0490   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    1.9735   -0.9049 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    3.1842   -0.7805 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    3.0160   -0.2867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    1.7328   -0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -1.1858   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -0.7906    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    3.9917   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    4.4676   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    4.2607   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    1.9211   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    2.0509   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460    2.9343   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462    2.8313    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4692   -1.6886   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4233   -0.0587   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4047   -1.4199   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110   -3.2381    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -0.2329    2.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    1.4045    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    0.7693    3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    0.0473    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -3.3786    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808   -4.2307   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405   -2.5931   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516   -0.1565   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    3.8280   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -1.7452   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -1.0239   -0.3088 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 19 31  1  0
 31 32  2  0
 14  4  2  0
 32 16  1  0
 13  8  1  0
 25 20  1  0
 30 26  2  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 29 52  1  0
 31 53  1  0
 32 54  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       7.865   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.713   2.843   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       1.197   3.613   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530  -0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -1.007   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197  -2.547   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.137  -3.317   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.471  -2.547   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.471  -1.007   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.137  -0.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.804  -3.317   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.804  -4.857   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.138  -5.627   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.472  -4.857   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.472  -3.317   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.138  -2.547   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.138  -1.007   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -5.384  -0.102   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -4.908   1.363   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      -3.368   1.363   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -2.892  -0.102   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    4                                                       
CONECT   14   12                                                            
CONECT   15    5   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0257241
HETATM    1  C1  UNL     1      -0.922   3.899  -1.143  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.286   2.415  -0.942  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.505   2.303  -0.091  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.021   0.963   0.187  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.082   0.563  -0.574  1.00  0.00           N  
HETATM    6  C5  UNL     1      -4.685  -0.605  -0.429  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.831  -0.945  -1.316  1.00  0.00           C  
HETATM    8  N2  UNL     1      -4.305  -1.516   0.493  1.00  0.00           N  
HETATM    9  N3  UNL     1      -4.724  -2.735   0.848  1.00  0.00           N  
HETATM   10  C7  UNL     1      -3.948  -3.173   1.854  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.073  -4.289   2.426  1.00  0.00           O  
HETATM   12  N4  UNL     1      -3.061  -2.196   2.093  1.00  0.00           N  
HETATM   13  C8  UNL     1      -3.268  -1.158   1.257  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.602   0.073   1.130  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.450   0.334   1.989  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.153  -0.085   1.400  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.023   0.212   2.072  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.252  -0.179   1.584  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.379  -0.886   0.406  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.677  -1.322  -0.110  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.949  -2.684  -0.155  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.148  -3.155  -0.609  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.088  -2.254  -1.023  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.820  -0.899  -0.980  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.607  -0.399  -0.523  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.363   1.049  -0.506  1.00  0.00           C  
HETATM   27  N5  UNL     1       5.250   1.973  -0.905  1.00  0.00           N  
HETATM   28  N6  UNL     1       4.763   3.184  -0.781  1.00  0.00           N  
HETATM   29  N7  UNL     1       3.530   3.016  -0.287  1.00  0.00           N  
HETATM   30  N8  UNL     1       3.285   1.733  -0.120  1.00  0.00           N  
HETATM   31  C22 UNL     1       1.214  -1.186  -0.270  1.00  0.00           C  
HETATM   32  C23 UNL     1      -0.029  -0.791   0.222  1.00  0.00           C  
HETATM   33  H1  UNL     1      -0.123   3.992  -1.878  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.803   4.468  -1.482  1.00  0.00           H  
HETATM   35  H3  UNL     1      -0.598   4.261  -0.142  1.00  0.00           H  
HETATM   36  H4  UNL     1      -0.434   1.921  -0.505  1.00  0.00           H  
HETATM   37  H5  UNL     1      -1.497   2.051  -1.987  1.00  0.00           H  
HETATM   38  H6  UNL     1      -3.346   2.934  -0.492  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.246   2.831   0.876  1.00  0.00           H  
HETATM   40  H8  UNL     1      -6.469  -1.689  -0.798  1.00  0.00           H  
HETATM   41  H9  UNL     1      -6.423  -0.059  -1.606  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.405  -1.420  -2.220  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.511  -3.238   0.411  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.597  -0.233   2.942  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.357   1.405   2.287  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.945   0.769   3.007  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.180   0.047   2.103  1.00  0.00           H  
HETATM   48  H16 UNL     1       3.168  -3.379   0.188  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.281  -4.231  -0.612  1.00  0.00           H  
HETATM   50  H18 UNL     1       7.040  -2.593  -1.383  1.00  0.00           H  
HETATM   51  H19 UNL     1       6.552  -0.156  -1.303  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.899   3.828  -0.083  1.00  0.00           H  
HETATM   53  H21 UNL     1       1.282  -1.745  -1.213  1.00  0.00           H  
HETATM   54  H22 UNL     1      -0.939  -1.024  -0.309  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   14   14
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   40   41   42
CONECT    8    9   13
CONECT    9   10   43
CONECT   10   11   11   12
CONECT   12   13   13
CONECT   13   14
CONECT   14   15
CONECT   15   16   44   45
CONECT   16   17   17   32
CONECT   17   18   46
CONECT   18   19   19   47
CONECT   19   20   31
CONECT   20   21   21   25
CONECT   21   22   48
CONECT   22   23   23   49
CONECT   23   24   50
CONECT   24   25   25   51
CONECT   25   26
CONECT   26   27   30   30
CONECT   27   28   28
CONECT   28   29
CONECT   29   30   52
CONECT   31   32   32   53
CONECT   32   54
END

HMDB0257241
     RDKit          3D
Ripisartan
 54 58  0  0  0  0  0  0  0  0999 V2000
   -0.9222    3.8995   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858    2.4155   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    2.3026   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    0.9626    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818    0.5629   -0.5738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854   -0.6053   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8305   -0.9453   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051   -1.5159    0.4931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -2.7352    0.8482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -3.1727    1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -4.2893    2.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -2.1962    2.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -1.1585    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    0.0731    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    0.3339    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -0.0853    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    0.2123    2.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521   -0.1795    1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -0.8863    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -1.3224   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -2.6836   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -3.1552   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879   -2.2538   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202   -0.8986   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6073   -0.3989   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635    1.0490   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    1.9735   -0.9049 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    3.1842   -0.7805 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    3.0160   -0.2867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    1.7328   -0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -1.1858   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -0.7906    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    3.9917   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    4.4676   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    4.2607   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    1.9211   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    2.0509   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460    2.9343   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462    2.8313    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4692   -1.6886   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4233   -0.0587   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4047   -1.4199   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110   -3.2381    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -0.2329    2.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    1.4045    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    0.7693    3.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    0.0473    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -3.3786    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808   -4.2307   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405   -2.5931   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516   -0.1565   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    3.8280   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -1.7452   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -1.0239   -0.3088 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 19 31  1  0
 31 32  2  0
 14  4  2  0
 32 16  1  0
 13  8  1  0
 25 20  1  0
 30 26  2  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 29 52  1  0
 31 53  1  0
 32 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Methyl-7-N-propyl-8-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-(1,2,4)-triazolo(1,5-c)pyrimidin-2(3H)-one	MeSH

Chemical Formula

C₂₃H₂₂N₈O

Average Molecular Weight

426.484

Monoisotopic Molecular Weight

426.19165736

IUPAC Name

5-methyl-7-propyl-8-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-2H,3H-[1,2,4]triazolo[1,5-c]pyrimidin-2-one

Traditional Name

5-methyl-7-propyl-8-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-3H-[1,2,4]triazolo[1,5-c]pyrimidin-2-one

CAS Registry Number

Not Available

SMILES

CCCC1=C(CC2=CC=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C2=NC(=O)NN2C(C)=N1

InChI Identifier

InChI=1S/C23H22N8O/c1-3-6-20-19(22-25-23(32)28-31(22)14(2)24-20)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-26-29-30-27-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,26,27,29,30)

InChI Key

OLJAPHMBAMBVKL-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
Aryl 1,2,4-triazol-3-one
Phenyltetrazole
Triazolopyrimidine
Pyrimidine
Heteroaromatic compound
1,2,4-triazole
Triazole
Tetrazole
Azole
Azacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.26	ALOGPS
logP	4.51	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.85	ChemAxon
pKa (Strongest Basic)	-0.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.34 m³·mol⁻¹	ChemAxon
Polarizability	45.07 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	199.371	30932474
DeepCCS	[M-H]-	196.975	30932474
DeepCCS	[M-2H]-	229.858	30932474
DeepCCS	[M+Na]+	205.283	30932474
AllCCS	[M+H]+	206.4	32859911
AllCCS	[M+H-H2O]+	203.7	32859911
AllCCS	[M+NH4]+	208.9	32859911
AllCCS	[M+Na]+	209.6	32859911
AllCCS	[M-H]-	206.5	32859911
AllCCS	[M+Na-2H]-	206.6	32859911
AllCCS	[M+HCOO]-	206.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ripisartan	CCCC1=C(CC2=CC=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C2=NC(=O)NN2C(C)=N1	4606.6	Standard polar	33892256
Ripisartan	CCCC1=C(CC2=CC=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C2=NC(=O)NN2C(C)=N1	4056.4	Standard non polar	33892256
Ripisartan	CCCC1=C(CC2=CC=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C2=NC(=O)NN2C(C)=N1	4450.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ripisartan,1TMS,isomer #1	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C)N=N3)C=C2)C2=NC(=O)[NH]N2C(C)=N1	4227.5	Semi standard non polar	33892256
Ripisartan,1TMS,isomer #1	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C)N=N3)C=C2)C2=NC(=O)[NH]N2C(C)=N1	4064.7	Standard non polar	33892256
Ripisartan,1TMS,isomer #1	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C)N=N3)C=C2)C2=NC(=O)[NH]N2C(C)=N1	5524.6	Standard polar	33892256
Ripisartan,1TMS,isomer #2	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=N[NH]N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C)N2C(C)=N1	4002.4	Semi standard non polar	33892256
Ripisartan,1TMS,isomer #2	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=N[NH]N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C)N2C(C)=N1	4012.6	Standard non polar	33892256
Ripisartan,1TMS,isomer #2	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=N[NH]N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C)N2C(C)=N1	5582.4	Standard polar	33892256
Ripisartan,2TMS,isomer #1	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C)N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C)N2C(C)=N1	4138.9	Semi standard non polar	33892256
Ripisartan,2TMS,isomer #1	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C)N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C)N2C(C)=N1	3978.7	Standard non polar	33892256
Ripisartan,2TMS,isomer #1	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C)N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C)N2C(C)=N1	5129.9	Standard polar	33892256
Ripisartan,1TBDMS,isomer #1	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C(C)(C)C)N=N3)C=C2)C2=NC(=O)[NH]N2C(C)=N1	4317.0	Semi standard non polar	33892256
Ripisartan,1TBDMS,isomer #1	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C(C)(C)C)N=N3)C=C2)C2=NC(=O)[NH]N2C(C)=N1	4254.8	Standard non polar	33892256
Ripisartan,1TBDMS,isomer #1	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C(C)(C)C)N=N3)C=C2)C2=NC(=O)[NH]N2C(C)=N1	5411.8	Standard polar	33892256
Ripisartan,1TBDMS,isomer #2	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=N[NH]N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C(C)(C)C)N2C(C)=N1	4139.6	Semi standard non polar	33892256
Ripisartan,1TBDMS,isomer #2	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=N[NH]N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C(C)(C)C)N2C(C)=N1	4175.2	Standard non polar	33892256
Ripisartan,1TBDMS,isomer #2	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=N[NH]N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C(C)(C)C)N2C(C)=N1	5467.2	Standard polar	33892256
Ripisartan,2TBDMS,isomer #1	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C(C)(C)C)N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C(C)(C)C)N2C(C)=N1	4356.4	Semi standard non polar	33892256
Ripisartan,2TBDMS,isomer #1	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C(C)(C)C)N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C(C)(C)C)N2C(C)=N1	4375.6	Standard non polar	33892256
Ripisartan,2TBDMS,isomer #1	CCCC1=C(CC2=CC=C(C3=CC=CC=C3C3=NN([Si](C)(C)C(C)(C)C)N=N3)C=C2)C2=NC(=O)N([Si](C)(C)C(C)(C)C)N2C(C)=N1	5022.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ripisartan GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-2019100000-d1479673ebd2ad295570	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ripisartan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

117238

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 Ripisartan (HMDB0257241)

MOL for HMDB0257241 (Ripisartan)

3D MOL for HMDB0257241 (Ripisartan)

3D SDF for HMDB0257241 (Ripisartan)

3D-SDF for HMDB0257241 (Ripisartan)

PDB for HMDB0257241 (Ripisartan)

3D PDB for HMDB0257241 (Ripisartan)

SMILES for HMDB0257241 (Ripisartan)

INCHI for HMDB0257241 (Ripisartan)

Structure for HMDB0257241 (Ripisartan)

3D Structure for HMDB0257241 (Ripisartan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra