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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:42:48 UTC

Update Date

2021-09-26 23:15:06 UTC

HMDB ID

HMDB0258310

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sipoglitazar

Description

3-[3-ethoxy-1-({4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl}methyl)-1H-pyrazol-4-yl]propanoic acid belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 3-[3-ethoxy-1-({4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl}methyl)-1H-pyrazol-4-yl]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sipoglitazar is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sipoglitazar 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


  Mrv1652309112121432D          

 33 36  0  0  0  0            999 V2000
   -3.3411   -2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -4.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -5.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -6.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391   -6.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -5.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -5.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   -4.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0348   -4.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -3.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6479   -4.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -6.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -7.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798   -8.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -9.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -9.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -8.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -7.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714   -9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865  -10.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660  -10.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -9.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465   -9.9560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603  -10.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140  -11.1121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542  -11.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687  -10.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831  -11.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831  -12.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687  -12.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542  -12.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END

HMDB0258310
     RDKit          3D
Sipoglitazar
 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.1267   -3.8277   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463   -2.6795   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228   -1.6476   -0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -1.0468    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -1.3264    0.6651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -0.5478    1.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -0.5363    2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    0.4140    1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025    1.7324    2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    2.5778    1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    2.1261    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    2.9694    0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    2.6423   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984    1.6001   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    1.3237    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453    0.1169    1.1759 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6207    0.0407   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820   -0.7792   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.6792   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2946   -2.4762   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4331   -2.3658   -2.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421   -1.4556   -3.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -0.6672   -2.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.9395   -1.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    0.7925    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -0.0714    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141    0.2756    1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -0.0170    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    0.6081    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485    1.5392   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020    2.6497   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    2.7858    0.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196    3.6033   -1.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686   -4.7754   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -3.9440   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201   -3.7312    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -2.3116   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047   -3.0610   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -1.5785    2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -0.1606    3.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    2.0970    2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    3.6176    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    2.2398   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    3.5133   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257    1.7854    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292   -1.7380    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9048   -3.1747   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1416   -2.9654   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702   -1.3907   -4.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    0.0356   -3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    0.3393   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -1.1201    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649    1.0340    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0964   -0.1476    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5217    1.2270    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1687    0.9294   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3778    1.9489   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0267    3.7180   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  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
 17 24  2  0
 11 25  1  0
 25 26  2  0
  6 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 28  4  1  0
 26  8  1  0
 24 14  1  0
 23 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
 33 58  1  0
M  END


  Mrv1652309112121432D          

 33 36  0  0  0  0            999 V2000
   -3.3411   -2.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -4.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -5.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -6.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391   -6.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -5.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -5.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   -4.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0348   -4.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -3.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6479   -4.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -6.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -7.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798   -8.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154   -9.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -9.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -8.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -7.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714   -9.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865  -10.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660  -10.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -9.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465   -9.9560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603  -10.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140  -11.1121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542  -11.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687  -10.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831  -11.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831  -12.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687  -12.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542  -12.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258310

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=NN(CC2=CC=C(OCC3=CSC(=N3)C3=CC=CC=C3)C=C2)C=C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H25N3O4S/c1-2-31-24-20(10-13-23(29)30)15-28(27-24)14-18-8-11-22(12-9-18)32-16-21-17-33-25(26-21)19-6-4-3-5-7-19/h3-9,11-12,15,17H,2,10,13-14,16H2,1H3,(H,29,30)

> <INCHI_KEY>
SRFCAWATPLCLMG-UHFFFAOYSA-N

> <FORMULA>
C25H25N3O4S

> <MOLECULAR_WEIGHT>
463.55

> <EXACT_MASS>
463.156577471

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
50.879995263294866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-ethoxy-1-({4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl}methyl)-1H-pyrazol-4-yl]propanoic acid

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
5.333326936000001

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.873566391150688

> <JCHEM_PKA_STRONGEST_BASIC>
1.775717300027385

> <JCHEM_POLAR_SURFACE_AREA>
86.47000000000001

> <JCHEM_REFRACTIVITY>
147.87149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sipoglitazar

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258310
     RDKit          3D
Sipoglitazar
 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.1267   -3.8277   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463   -2.6795   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228   -1.6476   -0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -1.0468    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -1.3264    0.6651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -0.5478    1.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -0.5363    2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    0.4140    1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025    1.7324    2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    2.5778    1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    2.1261    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    2.9694    0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    2.6423   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984    1.6001   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    1.3237    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453    0.1169    1.1759 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6207    0.0407   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820   -0.7792   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.6792   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2946   -2.4762   -1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4331   -2.3658   -2.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421   -1.4556   -3.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -0.6672   -2.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.9395   -1.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    0.7925    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -0.0714    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141    0.2756    1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -0.0170    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    0.6081    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485    1.5392   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020    2.6497   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    2.7858    0.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196    3.6033   -1.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686   -4.7754   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -3.9440   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201   -3.7312    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -2.3116   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047   -3.0610   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -1.5785    2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -0.1606    3.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    2.0970    2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    3.6176    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    2.2398   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    3.5133   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257    1.7854    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292   -1.7380    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9048   -3.1747   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1416   -2.9654   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702   -1.3907   -4.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    0.0356   -3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    0.3393   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -1.1201    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649    1.0340    2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0964   -0.1476    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5217    1.2270    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1687    0.9294   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3778    1.9489   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0267    3.7180   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  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
 17 24  2  0
 11 25  1  0
 25 26  2  0
  6 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 28  4  1  0
 26  8  1  0
 24 14  1  0
 23 18  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
 33 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      -6.237  -5.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.237  -6.960   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.903  -7.730   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.903  -9.270   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.657 -10.175   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -4.133 -11.640   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.673 -11.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.149 -10.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.613  -9.699   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.934  -8.193   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.398  -7.717   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -9.718  -6.211   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0     -10.543  -8.748   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.228 -12.886   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.854 -14.293   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.949 -15.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.575 -16.945   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.107 -17.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.012 -15.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.386 -14.454   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.733 -18.513   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.828 -19.759   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.297 -19.598   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.527 -18.264   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0      -1.020 -18.585   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      -0.859 -20.116   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -2.266 -20.743   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.474 -20.886   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.808 -20.116   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.142 -20.886   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.142 -22.426   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.808 -23.196   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.474 -22.426   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    6   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   23                                                       
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0258310
HETATM    1  C1  UNL     1      -4.127  -3.828  -0.660  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.446  -2.680  -1.585  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.123  -1.648  -0.911  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.461  -1.047   0.173  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.248  -1.326   0.665  1.00  0.00           N  
HETATM    6  N2  UNL     1      -2.973  -0.548   1.689  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.750  -0.536   2.502  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.760   0.414   1.907  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.703   1.732   2.243  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.234   2.578   1.666  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.145   2.126   0.732  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.069   2.969   0.164  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.036   2.642  -0.775  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.998   1.600  -0.236  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.036   1.324   1.110  1.00  0.00           C  
HETATM   16  S1  UNL     1       5.245   0.117   1.176  1.00  0.00           S  
HETATM   17  C12 UNL     1       5.621   0.041  -0.484  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.582  -0.779  -1.219  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.366  -1.679  -0.531  1.00  0.00           C  
HETATM   20  C15 UNL     1       8.295  -2.476  -1.205  1.00  0.00           C  
HETATM   21  C16 UNL     1       8.433  -2.366  -2.573  1.00  0.00           C  
HETATM   22  C17 UNL     1       7.642  -1.456  -3.278  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.718  -0.667  -2.581  1.00  0.00           C  
HETATM   24  N3  UNL     1       4.805   0.940  -1.004  1.00  0.00           N  
HETATM   25  C19 UNL     1       1.082   0.792   0.396  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.142  -0.071   0.971  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.014   0.276   1.899  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.962  -0.017   0.960  1.00  0.00           C  
HETATM   29  C23 UNL     1      -6.291   0.608   0.776  1.00  0.00           C  
HETATM   30  C24 UNL     1      -6.348   1.539  -0.408  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.402   2.650  -0.306  1.00  0.00           C  
HETATM   32  O3  UNL     1      -4.640   2.786   0.680  1.00  0.00           O  
HETATM   33  O4  UNL     1      -5.320   3.603  -1.318  1.00  0.00           O  
HETATM   34  H1  UNL     1      -4.469  -4.775  -1.117  1.00  0.00           H  
HETATM   35  H2  UNL     1      -3.018  -3.944  -0.534  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.620  -3.731   0.334  1.00  0.00           H  
HETATM   37  H4  UNL     1      -3.477  -2.312  -2.023  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.105  -3.061  -2.387  1.00  0.00           H  
HETATM   39  H6  UNL     1      -1.340  -1.578   2.546  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.012  -0.161   3.521  1.00  0.00           H  
HETATM   41  H8  UNL     1      -1.418   2.097   2.980  1.00  0.00           H  
HETATM   42  H9  UNL     1       0.260   3.618   1.947  1.00  0.00           H  
HETATM   43  H10 UNL     1       2.513   2.240  -1.686  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.619   3.513  -1.132  1.00  0.00           H  
HETATM   45  H12 UNL     1       3.426   1.785   1.909  1.00  0.00           H  
HETATM   46  H13 UNL     1       7.229  -1.738   0.540  1.00  0.00           H  
HETATM   47  H14 UNL     1       8.905  -3.175  -0.685  1.00  0.00           H  
HETATM   48  H15 UNL     1       9.142  -2.965  -3.134  1.00  0.00           H  
HETATM   49  H16 UNL     1       7.770  -1.391  -4.337  1.00  0.00           H  
HETATM   50  H17 UNL     1       6.105   0.036  -3.114  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.755   0.339  -0.336  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.108  -1.120   0.694  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.065   1.034   2.692  1.00  0.00           H  
HETATM   54  H21 UNL     1      -7.096  -0.148   0.697  1.00  0.00           H  
HETATM   55  H22 UNL     1      -6.522   1.227   1.679  1.00  0.00           H  
HETATM   56  H23 UNL     1      -6.169   0.929  -1.340  1.00  0.00           H  
HETATM   57  H24 UNL     1      -7.378   1.949  -0.445  1.00  0.00           H  
HETATM   58  H25 UNL     1      -6.027   3.718  -2.015  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4
CONECT    4    5    5   28
CONECT    5    6
CONECT    6    7   27
CONECT    7    8   39   40
CONECT    8    9    9   26
CONECT    9   10   41
CONECT   10   11   11   42
CONECT   11   12   25
CONECT   12   13
CONECT   13   14   43   44
CONECT   14   15   15   24
CONECT   15   16   45
CONECT   16   17
CONECT   17   18   24   24
CONECT   18   19   19   23
CONECT   19   20   46
CONECT   20   21   21   47
CONECT   21   22   48
CONECT   22   23   23   49
CONECT   23   50
CONECT   25   26   26   51
CONECT   26   52
CONECT   27   28   28   53
CONECT   28   29
CONECT   29   30   54   55
CONECT   30   31   56   57
CONECT   31   32   32   33
CONECT   33   58
END

HMDB0258310
     RDKit          3D
Sipoglitazar
 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.1267   -3.8277   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463   -2.6795   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228   -1.6476   -0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -1.0468    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -1.3264    0.6651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -0.5478    1.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -0.5363    2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    0.4140    1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0688    2.9694    0.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9984    1.6001   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7177   -0.6672   -2.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.9395   -1.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    0.7925    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -0.0714    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141    0.2756    1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -0.0170    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    0.6081    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485    1.5392   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020    2.6497   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    2.7858    0.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196    3.6033   -1.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686   -4.7754   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -3.9440   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201   -3.7312    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774   -2.3116   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047   -3.0610   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -1.5785    2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -0.1606    3.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    2.0970    2.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    3.6176    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    2.2398   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    3.5133   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257    1.7854    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292   -1.7380    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9048   -3.1747   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1416   -2.9654   -3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702   -1.3907   -4.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    0.0356   -3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    0.3393   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -1.1201    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  1 34  1  0
  1 35  1  0
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 29 55  1  0
 30 56  1  0
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 33 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[3-Ethoxy-1-({4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl}methyl)-1H-pyrazol-4-yl]propanoate	Generator
3-(3-Ethoxy-1-((4-((2-phenyl-1,3-thiazol-4-yl)methoxy)phenyl)methyl)pyrazol-4-yl)propanoic acid	MeSH

Chemical Formula

C₂₅H₂₅N₃O₄S

Average Molecular Weight

463.55

Monoisotopic Molecular Weight

463.156577471

IUPAC Name

3-[3-ethoxy-1-({4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl}methyl)-1H-pyrazol-4-yl]propanoic acid

Traditional Name

sipoglitazar

CAS Registry Number

Not Available

SMILES

CCOC1=NN(CC2=CC=C(OCC3=CSC(=N3)C3=CC=CC=C3)C=C2)C=C1CCC(O)=O

InChI Identifier

InChI=1S/C25H25N3O4S/c1-2-31-24-20(10-13-23(29)30)15-28(27-24)14-18-8-11-22(12-9-18)32-16-21-17-33-25(26-21)19-6-4-3-5-7-19/h3-9,11-12,15,17H,2,10,13-14,16H2,1H3,(H,29,30)

InChI Key

SRFCAWATPLCLMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
2,4-disubstituted 1,3-thiazole
Alkyl aryl ether
Monocyclic benzene moiety
Azole
Heteroaromatic compound
Thiazole
Pyrazole
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.99	ALOGPS
logP	5.33	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	1.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.47 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	147.87 m³·mol⁻¹	ChemAxon
Polarizability	50.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	209.744	30932474
DeepCCS	[M-H]-	207.386	30932474
DeepCCS	[M-2H]-	241.002	30932474
DeepCCS	[M+Na]+	216.231	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sipoglitazar	CCOC1=NN(CC2=CC=C(OCC3=CSC(=N3)C3=CC=CC=C3)C=C2)C=C1CCC(O)=O	5116.5	Standard polar	33892256
Sipoglitazar	CCOC1=NN(CC2=CC=C(OCC3=CSC(=N3)C3=CC=CC=C3)C=C2)C=C1CCC(O)=O	3843.5	Standard non polar	33892256
Sipoglitazar	CCOC1=NN(CC2=CC=C(OCC3=CSC(=N3)C3=CC=CC=C3)C=C2)C=C1CCC(O)=O	4073.2	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 - Sipoglitazar GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g7i-3761900000-db18a5a6d691bc501044	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sipoglitazar GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sipoglitazar GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sipoglitazar 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

8001399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9825652

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 Sipoglitazar (HMDB0258310)

MOL for HMDB0258310 (Sipoglitazar)

3D MOL for HMDB0258310 (Sipoglitazar)

3D SDF for HMDB0258310 (Sipoglitazar)

3D-SDF for HMDB0258310 (Sipoglitazar)

PDB for HMDB0258310 (Sipoglitazar)

3D PDB for HMDB0258310 (Sipoglitazar)

SMILES for HMDB0258310 (Sipoglitazar)

INCHI for HMDB0258310 (Sipoglitazar)

Structure for HMDB0258310 (Sipoglitazar)

3D Structure for HMDB0258310 (Sipoglitazar)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra