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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:50:09 UTC

Update Date

2021-09-26 23:06:35 UTC

HMDB ID

HMDB0253398

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ilepatril

Description

Ilepatril belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review a significant number of articles have been published on Ilepatril. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ilepatril is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ilepatril 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

  Mrv1652309112113502D          

 30 32  0  0  0  0            999 V2000
    2.6048   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263    0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    1.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    0.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    0.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    2.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.9062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -0.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0253398
     RDKit          3D
Ilepatril
 58 60  0  0  0  0  0  0  0  0999 V2000
    3.4449   -1.3495    2.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -1.8440    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819   -2.8224    1.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748   -1.1483   -0.0239 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174    0.1785   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -0.1721   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -0.4862   -2.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529   -0.1956    0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -0.5707   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -1.7960    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -2.3242    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -3.6575   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -4.3409   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -3.6824   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -2.3438   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -1.6538    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820   -0.2828    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    0.3484   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    1.6792   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    2.6477    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    1.9315    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    2.6850    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    2.1994    1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221    4.0125    1.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    0.6521    0.4576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    0.5861   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    1.6536   -0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    0.9912   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    1.6220   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    2.0552   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430   -1.6240    3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177   -0.2364    2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -1.8059    2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    0.8941    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.0694    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -0.8359   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -2.5917    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -1.6919    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -4.1668   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -5.3925   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872   -4.2134   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   -1.8981    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -0.2596    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -0.3373   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2442    0.4629    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.5280   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757    2.1296   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    3.3648   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342    3.2252    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    1.7495    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    4.4171    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    0.3157   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358    0.9240   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    1.9581   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    2.5280   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    1.7780   -3.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    2.1044   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750    3.0325   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 26  9  1  0
 16 11  1  0
 25 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
M  END

  Mrv1652309112113502D          

 30 32  0  0  0  0            999 V2000
    2.6048   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263    0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    1.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    0.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    0.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    2.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.9062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -0.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253398

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(SC(C)=O)C(=O)NC1CC2=CC=CC=C2C2CCCC(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)

> <INCHI_KEY>
FXKFFTMLFPWYFH-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O5S

> <MOLECULAR_WEIGHT>
432.54

> <EXACT_MASS>
432.171893184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.11895412271784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[2-(acetylsulfanyl)-3-methylbutanamido]-8-oxo-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),11,13-triene-6-carboxylic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.4116037146666662

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.35832587841135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.599314252041095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.536622220279272

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
113.15889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[2-(acetylsulfanyl)-3-methylbutanamido]-8-oxo-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),11,13-triene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253398
     RDKit          3D
Ilepatril
 58 60  0  0  0  0  0  0  0  0999 V2000
    3.4449   -1.3495    2.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -1.8440    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819   -2.8224    1.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748   -1.1483   -0.0239 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174    0.1785   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -0.1721   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -0.4862   -2.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529   -0.1956    0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -0.5707   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -1.7960    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -2.3242    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -3.6575   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -4.3409   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -3.6824   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -2.3438   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -1.6538    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820   -0.2828    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    0.3484   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    1.6792   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    2.6477    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    1.9315    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    2.6850    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    2.1994    1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221    4.0125    1.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    0.6521    0.4576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    0.5861   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    1.6536   -0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    0.9912   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    1.6220   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    2.0552   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430   -1.6240    3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177   -0.2364    2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -1.8059    2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    0.8941    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.0694    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -0.8359   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -2.5917    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -1.6919    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -4.1668   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -5.3925   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872   -4.2134   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   -1.8981    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -0.2596    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -0.3373   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2442    0.4629    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.5280   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757    2.1296   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    3.3648   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342    3.2252    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    1.7495    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    4.4171    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    0.3157   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358    0.9240   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    1.9581   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    2.5280   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    1.7780   -3.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    2.1044   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750    3.0325   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 26  9  1  0
 16 11  1  0
 25 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.862  -4.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.529  -4.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.195  -4.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.529  -2.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.195  -1.692   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.195  -0.152   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.861  -2.462   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.472  -1.692   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.745  -2.559   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.216  -2.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.177  -3.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.699  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.262  -1.646   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.302  -0.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.779  -0.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.009   0.662   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.969   1.866   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.407   3.300   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.884   3.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.924   2.325   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.486   0.892   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.357  -0.156   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.076   0.407   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.599   2.555   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.559   1.351   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.162   3.988   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       4.862  -1.692   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0       6.196  -2.462   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.530  -1.692   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.196  -4.002   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   27                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21    8   23                                                  
CONECT   23   22                                                            
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    4   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0253398
HETATM    1  C1  UNL     1       3.445  -1.349   2.430  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.504  -1.844   1.544  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.182  -2.822   1.934  1.00  0.00           O  
HETATM    4  S1  UNL     1       4.875  -1.148  -0.024  1.00  0.00           S  
HETATM    5  C3  UNL     1       3.817   0.179  -0.534  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.426  -0.172  -0.854  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.182  -0.486  -2.072  1.00  0.00           O  
HETATM    8  N1  UNL     1       1.353  -0.196   0.047  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.014  -0.571  -0.371  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.361  -1.796   0.378  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.703  -2.324   0.142  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.721  -3.657  -0.217  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.871  -4.341  -0.469  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.062  -3.682  -0.362  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.070  -2.344  -0.004  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.903  -1.654   0.250  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.182  -0.283   0.600  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.345   0.348  -0.168  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.992   1.679  -0.778  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.297   2.648   0.127  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.353   1.931   1.070  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.234   2.685   1.567  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.095   2.199   1.691  1.00  0.00           O  
HETATM   24  O4  UNL     1      -1.422   4.012   1.926  1.00  0.00           O  
HETATM   25  N2  UNL     1      -2.098   0.652   0.458  1.00  0.00           N  
HETATM   26  C19 UNL     1      -0.882   0.586  -0.191  1.00  0.00           C  
HETATM   27  O5  UNL     1      -0.422   1.654  -0.732  1.00  0.00           O  
HETATM   28  C20 UNL     1       4.403   0.991  -1.681  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.718   1.622  -1.338  1.00  0.00           C  
HETATM   30  C22 UNL     1       3.388   2.055  -2.085  1.00  0.00           C  
HETATM   31  H1  UNL     1       3.643  -1.624   3.499  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.418  -0.236   2.425  1.00  0.00           H  
HETATM   33  H3  UNL     1       2.476  -1.806   2.160  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.739   0.894   0.351  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.485   0.069   1.041  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.100  -0.836  -1.467  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.372  -2.592   0.046  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.135  -1.692   1.473  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.772  -4.167  -0.298  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.862  -5.393  -0.750  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.987  -4.213  -0.559  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.055  -1.898   0.065  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.490  -0.260   1.679  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.506  -0.337  -1.049  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.244   0.463   0.452  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.411   1.528  -1.722  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.976   2.130  -1.096  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.744   3.365  -0.521  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.034   3.225   0.683  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.017   1.749   1.998  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.313   4.417   2.171  1.00  0.00           H  
HETATM   52  H22 UNL     1       4.564   0.316  -2.556  1.00  0.00           H  
HETATM   53  H23 UNL     1       6.536   0.924  -1.553  1.00  0.00           H  
HETATM   54  H24 UNL     1       5.752   1.958  -0.267  1.00  0.00           H  
HETATM   55  H25 UNL     1       5.830   2.528  -1.987  1.00  0.00           H  
HETATM   56  H26 UNL     1       2.883   1.778  -3.048  1.00  0.00           H  
HETATM   57  H27 UNL     1       2.578   2.104  -1.317  1.00  0.00           H  
HETATM   58  H28 UNL     1       3.875   3.033  -2.136  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   28   34
CONECT    6    7    7    8
CONECT    8    9   35
CONECT    9   10   26   36
CONECT   10   11   37   38
CONECT   11   12   12   16
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15   41
CONECT   15   16   16   42
CONECT   16   17
CONECT   17   18   25   43
CONECT   18   19   44   45
CONECT   19   20   46   47
CONECT   20   21   48   49
CONECT   21   22   25   50
CONECT   22   23   23   24
CONECT   24   51
CONECT   25   26
CONECT   26   27   27
CONECT   28   29   30   52
CONECT   29   53   54   55
CONECT   30   56   57   58
END

HMDB0253398
     RDKit          3D
Ilepatril
 58 60  0  0  0  0  0  0  0  0999 V2000
    3.4449   -1.3495    2.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -1.8440    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819   -2.8224    1.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748   -1.1483   -0.0239 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174    0.1785   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -0.1721   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -0.4862   -2.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529   -0.1956    0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -0.5707   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -1.7960    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -2.3242    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -3.6575   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -4.3409   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -3.6824   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -2.3438   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -1.6538    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820   -0.2828    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    0.3484   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    1.6792   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    2.6477    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    1.9315    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    2.6850    1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952    2.1994    1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221    4.0125    1.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    0.6521    0.4576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    0.5861   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    1.6536   -0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    0.9912   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    1.6220   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    2.0552   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430   -1.6240    3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177   -0.2364    2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -1.8059    2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    0.8941    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.0694    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -0.8359   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -2.5917    0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -1.6919    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -4.1668   -0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -5.3925   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872   -4.2134   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   -1.8981    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -0.2596    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -0.3373   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2442    0.4629    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.5280   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757    2.1296   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    3.3648   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342    3.2252    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    1.7495    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    4.4171    2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    0.3157   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358    0.9240   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519    1.9581   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302    2.5280   -1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    1.7780   -3.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    2.1044   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750    3.0325   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 26  9  1  0
 16 11  1  0
 25 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 28 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-{[2-(acetylsulfanyl)-1-hydroxy-3-methylbutylidene]amino}-8-oxo-7-azatricyclo[9.4.0.0,]pentadeca-1(15),11,13-triene-6-carboxylate	HMDB
9-{[2-(acetylsulphanyl)-1-hydroxy-3-methylbutylidene]amino}-8-oxo-7-azatricyclo[9.4.0.0,]pentadeca-1(15),11,13-triene-6-carboxylate	HMDB
9-{[2-(acetylsulphanyl)-1-hydroxy-3-methylbutylidene]amino}-8-oxo-7-azatricyclo[9.4.0.0,]pentadeca-1(15),11,13-triene-6-carboxylic acid	HMDB

Chemical Formula

C₂₂H₂₈N₂O₅S

Average Molecular Weight

432.54

Monoisotopic Molecular Weight

432.171893184

IUPAC Name

9-[2-(acetylsulfanyl)-3-methylbutanamido]-8-oxo-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),11,13-triene-6-carboxylic acid

Traditional Name

9-[2-(acetylsulfanyl)-3-methylbutanamido]-8-oxo-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),11,13-triene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(SC(C)=O)C(=O)NC1CC2=CC=CC=C2C2CCCC(N2C1=O)C(O)=O

InChI Identifier

InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)

InChI Key

FXKFFTMLFPWYFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
Benzazepine
Alpha-amino acid or derivatives
Piperidinecarboxylic acid
Azepine
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Piperidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Carbothioic s-ester
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
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)

Source

Exogenous

Exogenous (HMDB: HMDB0253398)

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	2.11	ALOGPS
logP	2.41	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.78 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.16 m³·mol⁻¹	ChemAxon
Polarizability	45.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	202.05	30932474
DeepCCS	[M-H]-	199.692	30932474
DeepCCS	[M-2H]-	233.913	30932474
DeepCCS	[M+Na]+	209.141	30932474
AllCCS	[M+H]+	200.7	32859911
AllCCS	[M+H-H2O]+	198.5	32859911
AllCCS	[M+NH4]+	202.6	32859911
AllCCS	[M+Na]+	203.2	32859911
AllCCS	[M-H]-	203.4	32859911
AllCCS	[M+Na-2H]-	204.3	32859911
AllCCS	[M+HCOO]-	205.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ilepatril	CC(C)C(SC(C)=O)C(=O)NC1CC2=CC=CC=C2C2CCCC(N2C1=O)C(O)=O	4479.8	Standard polar	33892256
Ilepatril	CC(C)C(SC(C)=O)C(=O)NC1CC2=CC=CC=C2C2CCCC(N2C1=O)C(O)=O	2782.1	Standard non polar	33892256
Ilepatril	CC(C)C(SC(C)=O)C(=O)NC1CC2=CC=CC=C2C2CCCC(N2C1=O)C(O)=O	3409.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ilepatril,2TMS,isomer #1	CC(=O)SC(C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C)N2C1=O)[Si](C)(C)C)C(C)C	3204.7	Semi standard non polar	33892256
Ilepatril,2TMS,isomer #1	CC(=O)SC(C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C)N2C1=O)[Si](C)(C)C)C(C)C	3298.6	Standard non polar	33892256
Ilepatril,2TMS,isomer #1	CC(=O)SC(C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C)N2C1=O)[Si](C)(C)C)C(C)C	4247.8	Standard polar	33892256
Ilepatril,2TBDMS,isomer #1	CC(=O)SC(C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N2C1=O)[Si](C)(C)C(C)(C)C)C(C)C	3660.5	Semi standard non polar	33892256
Ilepatril,2TBDMS,isomer #1	CC(=O)SC(C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N2C1=O)[Si](C)(C)C(C)(C)C)C(C)C	3705.6	Standard non polar	33892256
Ilepatril,2TBDMS,isomer #1	CC(=O)SC(C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N2C1=O)[Si](C)(C)C(C)(C)C)C(C)C	4320.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ilepatril GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-7139400000-a9b8131d3b05934796ab	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ilepatril GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ilepatril GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ilepatril GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ilepatril GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ilepatril GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilepatril 10V, Positive-QTOF	splash10-001l-3034900000-a3859d41b93619eed830	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilepatril 20V, Positive-QTOF	splash10-0a4i-1159200000-f032a776d8c5690c6d82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilepatril 40V, Positive-QTOF	splash10-01p6-9270000000-a791f1e4865a84a005c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilepatril 10V, Negative-QTOF	splash10-000i-1209000000-2410c409037115b39959	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilepatril 20V, Negative-QTOF	splash10-0083-9345100000-e0009cad73bd5264d068	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilepatril 40V, Negative-QTOF	splash10-0079-9131000000-55e9054ada1a8a1bdc08	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

16135396

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23111123

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 Ilepatril (HMDB0253398)

MOL for HMDB0253398 (Ilepatril)

3D MOL for HMDB0253398 (Ilepatril)

3D SDF for HMDB0253398 (Ilepatril)

3D-SDF for HMDB0253398 (Ilepatril)

PDB for HMDB0253398 (Ilepatril)

3D PDB for HMDB0253398 (Ilepatril)

SMILES for HMDB0253398 (Ilepatril)

INCHI for HMDB0253398 (Ilepatril)

Structure for HMDB0253398 (Ilepatril)

3D Structure for HMDB0253398 (Ilepatril)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra