Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:30:16 UTC

Update Date

2021-09-26 23:13:55 UTC

HMDB ID

HMDB0257500

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Saroglitazar

Description

2-ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoic acid belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Based on a literature review very few articles have been published on 2-ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Saroglitazar is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Saroglitazar 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


  Mrv1652309112120302D          

 31 33  0  0  0  0            999 V2000
    4.3460   -6.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -5.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -5.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749   -4.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749   -3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -3.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -3.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737   -2.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -3.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -2.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    1.0038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4894   -5.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -4.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4894   -5.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 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
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0257500
     RDKit          3D
Saroglitazar
 60 62  0  0  0  0  0  0  0  0999 V2000
    4.1093   -1.0635    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -0.9200    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    0.1984   -0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    1.4114    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    2.2761   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    1.6185   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    1.8374    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    1.2161    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    0.3752   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -0.2497   -0.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -1.1091   -1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -1.6368   -1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -2.3602   -0.7942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -3.7203   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934   -4.5573   -1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -4.0734    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -2.9555    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -1.8713    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -0.5499    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    0.5786   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    1.8480    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922    2.0165    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627    3.6479    1.8881 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8240    3.8722    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082    0.9194    2.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -0.3199    1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    0.1731   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    0.7724   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    2.1721    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339    1.6872   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    3.4095    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.9736    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -1.3022    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -0.1569    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939   -1.8028   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805   -1.0906    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    1.3731    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    3.3070    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    2.3582   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794    2.5047    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576    1.3842    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -1.8510   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -0.4481   -2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275   -0.9324   -2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -2.4531   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -4.5448   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -5.6250   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -4.4069   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -5.0967    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.9286    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169    0.5675   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973    2.6894   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4486    4.5551    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7581    4.2497    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2950    2.8729    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3442    1.0117    3.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -1.1865    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -0.4934   -2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    0.6018   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1863    4.1740    0.8044 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
  9 27  1  0
 27 28  2  0
  4 29  1  0
 29 30  2  0
 29 31  1  0
 28  6  1  0
 18 13  1  0
 26 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 20 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 31 60  1  0
M  END


  Mrv1652309112120302D          

 31 33  0  0  0  0            999 V2000
    4.3460   -6.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -5.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -5.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749   -4.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749   -3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -3.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -3.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737   -2.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196   -3.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321   -2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -2.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661    1.0038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4508    1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4894   -5.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -4.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4894   -5.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 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
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257500

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(CC1=CC=C(OCCN2C(C)=CC=C2C2=CC=C(SC)C=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)

> <INCHI_KEY>
MRWFZSLZNUJVQW-UHFFFAOYSA-N

> <FORMULA>
C25H29NO4S

> <MOLECULAR_WEIGHT>
439.57

> <EXACT_MASS>
439.181729592

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.69426825557113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
5.5270460403333335

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7295263689862836

> <JCHEM_PKA_STRONGEST_BASIC>
-4.124302050780249

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
126.0886

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulfanyl)phenyl]pyrrol-1-yl}ethoxy)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257500
     RDKit          3D
Saroglitazar
 60 62  0  0  0  0  0  0  0  0999 V2000
    4.1093   -1.0635    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -0.9200    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    0.1984   -0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    1.4114    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    2.2761   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    1.6185   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    1.8374    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    1.2161    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    0.3752   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -0.2497   -0.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -1.1091   -1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -1.6368   -1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -2.3602   -0.7942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -3.7203   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934   -4.5573   -1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -4.0734    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -2.9555    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -1.8713    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -0.5499    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    0.5786   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    1.8480    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922    2.0165    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627    3.6479    1.8881 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8240    3.8722    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082    0.9194    2.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -0.3199    1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    0.1731   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    0.7724   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    2.1721    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339    1.6872   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    3.4095    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.9736    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -1.3022    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -0.1569    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939   -1.8028   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805   -1.0906    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    1.3731    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    3.3070    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    2.3582   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794    2.5047    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576    1.3842    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -1.8510   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -0.4481   -2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275   -0.9324   -2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -2.4531   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -4.5448   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -5.6250   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -4.4069   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -5.0967    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.9286    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169    0.5675   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973    2.6894   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4486    4.5551    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7581    4.2497    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2950    2.8729    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3442    1.0117    3.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -1.1865    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -0.4934   -2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    0.6018   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1863    4.1740    0.8044 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
  9 27  1  0
 27 28  2  0
  4 29  1  0
 29 30  2  0
 29 31  1  0
 28  6  1  0
 18 13  1  0
 26 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 20 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 31 60  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       8.113 -11.708   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.446 -10.938   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.446  -9.398   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.780  -8.628   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.780  -7.088   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.446  -6.318   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.113  -7.088   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.779  -6.318   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.779  -4.778   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.113  -4.008   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.446  -4.778   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.445  -4.008   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.112  -4.778   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.778  -4.008   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.444  -4.778   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.283  -6.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.223  -6.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.993  -5.296   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.037  -4.152   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.283  -2.645   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.748  -2.169   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.068  -0.663   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.923   0.367   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.541  -0.108   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.862  -1.615   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0      -1.243   1.874   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0      -2.708   2.350   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.428  -7.340   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.114  -9.398   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.447  -8.628   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.114 -10.938   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26                                                            
CONECT   28   16                                                            
CONECT   29    4   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0257500
HETATM    1  C1  UNL     1       4.109  -1.063   1.175  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.465  -0.920   0.579  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.659   0.198  -0.170  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.496   1.411   0.438  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.572   2.276  -0.373  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.258   1.619  -0.502  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.273   1.837   0.420  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.044   1.216   0.272  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.786   0.375  -0.790  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.452  -0.250  -0.938  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.762  -1.109  -1.994  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.125  -1.637  -1.924  1.00  0.00           C  
HETATM   13  N1  UNL     1      -2.536  -2.360  -0.794  1.00  0.00           N  
HETATM   14  C11 UNL     1      -2.358  -3.720  -0.628  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.693  -4.557  -1.620  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.898  -4.073   0.581  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.405  -2.956   1.163  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.170  -1.871   0.279  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.636  -0.550   0.666  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.441   0.579  -0.083  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.902   1.848   0.287  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.592   2.017   1.454  1.00  0.00           C  
HETATM   23  S1  UNL     1      -5.163   3.648   1.888  1.00  0.00           S  
HETATM   24  C20 UNL     1      -6.824   3.872   1.194  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.808   0.919   2.228  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.349  -0.320   1.852  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.794   0.173  -1.701  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.035   0.772  -1.592  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.805   2.172   0.471  1.00  0.00           C  
HETATM   30  O3  UNL     1       7.834   1.687  -0.010  1.00  0.00           O  
HETATM   31  O4  UNL     1       6.800   3.409   1.051  1.00  0.00           O  
HETATM   32  H1  UNL     1       4.100  -1.974   1.858  1.00  0.00           H  
HETATM   33  H2  UNL     1       3.389  -1.302   0.355  1.00  0.00           H  
HETATM   34  H3  UNL     1       3.856  -0.157   1.746  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.594  -1.803  -0.119  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.281  -1.091   1.337  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.152   1.373   1.493  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.484   3.307   0.052  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.012   2.358  -1.410  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.479   2.505   1.261  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.258   1.384   0.998  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.036  -1.851  -2.205  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.709  -0.448  -2.919  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.828  -0.932  -2.392  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.127  -2.453  -2.783  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.195  -4.545  -2.629  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.804  -5.625  -1.294  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.600  -4.407  -1.700  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.906  -5.097   0.989  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.893  -2.929   2.126  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.917   0.568  -0.997  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.697   2.689  -0.377  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.449   4.555   1.811  1.00  0.00           H  
HETATM   54  H23 UNL     1      -6.758   4.250   0.140  1.00  0.00           H  
HETATM   55  H24 UNL     1      -7.295   2.873   1.142  1.00  0.00           H  
HETATM   56  H25 UNL     1      -5.344   1.012   3.148  1.00  0.00           H  
HETATM   57  H26 UNL     1      -4.531  -1.186   2.480  1.00  0.00           H  
HETATM   58  H27 UNL     1       1.580  -0.493  -2.537  1.00  0.00           H  
HETATM   59  H28 UNL     1       3.831   0.602  -2.328  1.00  0.00           H  
HETATM   60  H29 UNL     1       6.186   4.174   0.804  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4
CONECT    4    5   29   37
CONECT    5    6   38   39
CONECT    6    7    7   28
CONECT    7    8   40
CONECT    8    9    9   41
CONECT    9   10   27
CONECT   10   11
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   18
CONECT   14   15   16   16
CONECT   15   46   47   48
CONECT   16   17   49
CONECT   17   18   18   50
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   51
CONECT   21   22   22   52
CONECT   22   23   25
CONECT   23   24
CONECT   24   53   54   55
CONECT   25   26   26   56
CONECT   26   57
CONECT   27   28   28   58
CONECT   28   59
CONECT   29   30   30   31
CONECT   31   60
END

HMDB0257500
     RDKit          3D
Saroglitazar
 60 62  0  0  0  0  0  0  0  0999 V2000
    4.1093   -1.0635    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -0.9200    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    0.1984   -0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    1.4114    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    2.2761   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    1.6185   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    1.8374    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    1.2161    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    0.3752   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -0.2497   -0.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -1.1091   -1.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -1.6368   -1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -2.3602   -0.7942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -3.7203   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934   -4.5573   -1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -4.0734    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -2.9555    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -1.8713    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -0.5499    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    0.5786   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    1.8480    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5922    2.0165    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1627    3.6479    1.8881 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8240    3.8722    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082    0.9194    2.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -0.3199    1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    0.1731   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    0.7724   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    2.1721    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8339    1.6872   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    3.4095    1.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -1.9736    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -1.3022    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -0.1569    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939   -1.8028   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805   -1.0906    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    1.3731    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    3.3070    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0118    2.3582   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794    2.5047    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576    1.3842    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -1.8510   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -0.4481   -2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275   -0.9324   -2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -2.4531   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -4.5448   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8036   -5.6250   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -4.4069   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9063   -5.0967    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -2.9286    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169    0.5675   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973    2.6894   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4486    4.5551    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7581    4.2497    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2950    2.8729    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3442    1.0117    3.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -1.1865    2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -0.4934   -2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    0.6018   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1863    4.1740    0.8044 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
  9 27  1  0
 27 28  2  0
  4 29  1  0
 29 30  2  0
 29 31  1  0
 28  6  1  0
 18 13  1  0
 26 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 20 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 31 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoate	Generator
2-Ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulphanyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoate	Generator
2-Ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulphanyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoic acid	Generator

Chemical Formula

C₂₅H₂₉NO₄S

Average Molecular Weight

439.57

Monoisotopic Molecular Weight

439.181729592

IUPAC Name

2-ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulfanyl)phenyl]-1H-pyrrol-1-yl}ethoxy)phenyl]propanoic acid

Traditional Name

2-ethoxy-3-[4-(2-{2-methyl-5-[4-(methylsulfanyl)phenyl]pyrrol-1-yl}ethoxy)phenyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CCOC(CC1=CC=C(OCCN2C(C)=CC=C2C2=CC=C(SC)C=C2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)

InChI Key

MRWFZSLZNUJVQW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Phenylpyrroles

Alternative Parents

Substituents

3-phenylpropanoic-acid
2-phenylpyrrole
Phenoxy compound
Aryl thioether
Phenol ether
Thiophenol ether
Alkyl aryl ether
Alkylarylthioether
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Sulfenyl compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Thioether
Azacycle
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.05	ALOGPS
logP	5.53	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	126.09 m³·mol⁻¹	ChemAxon
Polarizability	48.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	199.238	30932474
DeepCCS	[M-H]-	196.88	30932474
DeepCCS	[M-2H]-	230.918	30932474
DeepCCS	[M+Na]+	206.191	30932474
AllCCS	[M+H]+	211.1	32859911
AllCCS	[M+H-H2O]+	209.1	32859911
AllCCS	[M+NH4]+	212.9	32859911
AllCCS	[M+Na]+	213.5	32859911
AllCCS	[M-H]-	193.7	32859911
AllCCS	[M+Na-2H]-	193.5	32859911
AllCCS	[M+HCOO]-	193.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Saroglitazar	CCOC(CC1=CC=C(OCCN2C(C)=CC=C2C2=CC=C(SC)C=C2)C=C1)C(O)=O	5066.5	Standard polar	33892256
Saroglitazar	CCOC(CC1=CC=C(OCCN2C(C)=CC=C2C2=CC=C(SC)C=C2)C=C1)C(O)=O	3573.2	Standard non polar	33892256
Saroglitazar	CCOC(CC1=CC=C(OCCN2C(C)=CC=C2C2=CC=C(SC)C=C2)C=C1)C(O)=O	3681.6	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 - Saroglitazar GC-MS (Non-derivatized) - 70eV, Positive	splash10-016u-9447100000-6e44f945e901274fd49d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saroglitazar GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saroglitazar GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saroglitazar GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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

57261421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68279908

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 Saroglitazar (HMDB0257500)

MOL for HMDB0257500 (Saroglitazar)

3D MOL for HMDB0257500 (Saroglitazar)

3D SDF for HMDB0257500 (Saroglitazar)

3D-SDF for HMDB0257500 (Saroglitazar)

PDB for HMDB0257500 (Saroglitazar)

3D PDB for HMDB0257500 (Saroglitazar)

SMILES for HMDB0257500 (Saroglitazar)

INCHI for HMDB0257500 (Saroglitazar)

Structure for HMDB0257500 (Saroglitazar)

3D Structure for HMDB0257500 (Saroglitazar)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra