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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:57:09 UTC

Update Date

2021-09-26 23:04:35 UTC

HMDB ID

HMDB0252167

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Farglitazar

Description

Farglitazar belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on Farglitazar. This compound has been identified in human blood as reported by (PMID: 31557052 ). Farglitazar is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Farglitazar 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

  Mrv1652309112111572D          

 41 45  0  0  0  0            999 V2000
    3.4656   -7.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0531   -9.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -9.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682  -10.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038  -11.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
M  END

HMDB0252167
     RDKit          3D
Farglitazar
 71 75  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112111572D          

 41 45  0  0  0  0            999 V2000
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   13.4025  -13.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2310  -14.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4464  -14.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8333  -14.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252167

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCOC2=CC=C(CC(NC3=CC=CC=C3C(=O)C3=CC=CC=C3)C(O)=O)C=C2)N=C(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)

> <INCHI_KEY>
ZZCHHVUQYRMYLW-UHFFFAOYSA-N

> <FORMULA>
C34H30N2O5

> <MOLECULAR_WEIGHT>
546.623

> <EXACT_MASS>
546.215472074

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
60.37047197250067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-benzoylphenyl)amino]-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}propanoic acid

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
7.309960334333333

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.644882882922186

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.755750917631585

> <JCHEM_PKA_STRONGEST_BASIC>
0.9324104170049731

> <JCHEM_POLAR_SURFACE_AREA>
101.66

> <JCHEM_REFRACTIVITY>
168.23849999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-benzoylphenyl)amino]-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252167
     RDKit          3D
Farglitazar
 71 75  0  0  0  0  0  0  0  0999 V2000
    7.3482   -2.8216    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224   -1.5754    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0476   -0.7768    0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161    0.2335   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935    1.2953   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513    2.3247   -1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181    3.3105   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7986    3.3193   -2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4021    2.2762   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617    1.2851   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    0.0656   -0.4419 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920   -1.0611    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -1.6363    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -1.3239    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664   -1.7445    2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -1.4135    2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -2.0519    2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -1.7364    2.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048   -0.8000    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.4359    1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -1.2257    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657   -0.8471   -0.1087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006    0.4390   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    1.2569   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    2.4754   -1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    2.9406   -1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345    2.1585   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816    0.9066   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9039    0.1801   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255   -0.8479    0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2939    0.5177   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1787    0.3710    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4981    0.6307    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9943    1.0250   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1361    1.1720   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7780    0.9086   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -2.6714    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -3.3592    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -3.3542    0.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.1596    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -0.4891    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341   -3.4488    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -3.4390    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5794   -2.5050    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568    2.3599   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    4.1323   -2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    4.1057   -2.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4984    2.2508   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1694    0.4861   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -1.2264   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248   -2.7383    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576   -0.2281    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869   -1.8488    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -2.7964    3.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -2.2305    3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -0.8137    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    0.6576    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -0.9970   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522   -1.5841    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    0.9244   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    3.0782   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    3.9167   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0191    2.5718   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8045    0.0587    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2124    0.5232    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0427    1.2167   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5170    1.4815   -2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1405    0.9995   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -4.2937    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    0.5840    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    0.0417    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 21 37  1  0
 37 38  2  0
 37 39  1  0
 19 40  1  0
 40 41  2  0
 12  2  2  0
 41 16  1  0
 10  5  1  0
 28 23  1  0
 36 31  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  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       6.469 -14.745   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.469 -16.285   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.715 -17.190   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.239 -18.655   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.699 -18.655   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.223 -17.190   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.794 -19.901   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.420 -21.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.515 -22.553   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.984 -22.392   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.357 -20.986   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.262 -19.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.180 -16.714   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.324 -17.745   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.789 -17.269   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.933 -18.299   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.398 -17.823   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.542 -18.854   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.222 -20.360   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.757 -20.836   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.613 -19.806   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.367 -21.391   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.831 -20.915   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.151 -19.408   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.616 -18.933   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      17.007 -18.378   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      18.976 -21.945   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      20.440 -21.469   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.760 -19.963   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.225 -19.487   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.370 -20.518   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.049 -22.024   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.585 -22.500   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.265 -24.006   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.800 -24.482   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      22.409 -25.037   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.874 -24.561   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.018 -25.591   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.698 -27.098   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.233 -27.573   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.089 -26.543   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    3   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0252167
HETATM    1  C1  UNL     1       7.348  -2.822   1.380  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.122  -1.575   0.604  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.048  -0.777   0.143  1.00  0.00           O  
HETATM    4  C3  UNL     1       7.516   0.234  -0.499  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.294   1.295  -1.126  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.651   2.325  -1.784  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.418   3.311  -2.365  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.799   3.319  -2.320  1.00  0.00           C  
HETATM    9  C8  UNL     1      10.402   2.276  -1.654  1.00  0.00           C  
HETATM   10  C9  UNL     1       9.662   1.285  -1.070  1.00  0.00           C  
HETATM   11  N1  UNL     1       6.184   0.066  -0.442  1.00  0.00           N  
HETATM   12  C10 UNL     1       5.892  -1.061   0.243  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.530  -1.636   0.553  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.247  -1.324   2.002  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.066  -1.744   2.522  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.795  -1.414   2.233  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.758  -2.052   2.933  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.540  -1.736   2.665  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.905  -0.800   1.718  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.293  -0.436   1.391  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.780  -1.226   0.209  1.00  0.00           C  
HETATM   22  N2  UNL     1      -4.166  -0.847  -0.109  1.00  0.00           N  
HETATM   23  C19 UNL     1      -4.501   0.439  -0.615  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.461   1.257  -1.074  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.729   2.475  -1.632  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.005   2.941  -1.765  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.034   2.158  -1.322  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.782   0.907  -0.747  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.904   0.180  -0.204  1.00  0.00           C  
HETATM   30  O3  UNL     1      -6.726  -0.848   0.541  1.00  0.00           O  
HETATM   31  C26 UNL     1      -8.294   0.518  -0.432  1.00  0.00           C  
HETATM   32  C27 UNL     1      -9.179   0.371   0.642  1.00  0.00           C  
HETATM   33  C28 UNL     1     -10.498   0.631   0.423  1.00  0.00           C  
HETATM   34  C29 UNL     1     -10.994   1.025  -0.788  1.00  0.00           C  
HETATM   35  C30 UNL     1     -10.136   1.172  -1.850  1.00  0.00           C  
HETATM   36  C31 UNL     1      -8.778   0.909  -1.642  1.00  0.00           C  
HETATM   37  C32 UNL     1      -2.709  -2.671   0.517  1.00  0.00           C  
HETATM   38  O4  UNL     1      -3.781  -3.359   0.555  1.00  0.00           O  
HETATM   39  O5  UNL     1      -1.545  -3.354   0.768  1.00  0.00           O  
HETATM   40  C33 UNL     1       0.103  -0.160   1.019  1.00  0.00           C  
HETATM   41  C34 UNL     1       1.440  -0.489   1.301  1.00  0.00           C  
HETATM   42  H1  UNL     1       6.434  -3.449   1.400  1.00  0.00           H  
HETATM   43  H2  UNL     1       8.172  -3.439   0.967  1.00  0.00           H  
HETATM   44  H3  UNL     1       7.579  -2.505   2.434  1.00  0.00           H  
HETATM   45  H4  UNL     1       6.557   2.360  -1.845  1.00  0.00           H  
HETATM   46  H5  UNL     1       7.952   4.132  -2.889  1.00  0.00           H  
HETATM   47  H6  UNL     1      10.390   4.106  -2.783  1.00  0.00           H  
HETATM   48  H7  UNL     1      11.498   2.251  -1.598  1.00  0.00           H  
HETATM   49  H8  UNL     1      10.169   0.486  -0.559  1.00  0.00           H  
HETATM   50  H9  UNL     1       3.815  -1.226  -0.139  1.00  0.00           H  
HETATM   51  H10 UNL     1       4.625  -2.738   0.389  1.00  0.00           H  
HETATM   52  H11 UNL     1       4.458  -0.228   2.155  1.00  0.00           H  
HETATM   53  H12 UNL     1       5.087  -1.849   2.573  1.00  0.00           H  
HETATM   54  H13 UNL     1       0.981  -2.796   3.687  1.00  0.00           H  
HETATM   55  H14 UNL     1      -1.345  -2.230   3.219  1.00  0.00           H  
HETATM   56  H15 UNL     1      -2.907  -0.814   2.272  1.00  0.00           H  
HETATM   57  H16 UNL     1      -2.445   0.658   1.310  1.00  0.00           H  
HETATM   58  H17 UNL     1      -2.164  -0.997  -0.682  1.00  0.00           H  
HETATM   59  H18 UNL     1      -4.852  -1.584   0.045  1.00  0.00           H  
HETATM   60  H19 UNL     1      -2.436   0.924  -0.996  1.00  0.00           H  
HETATM   61  H20 UNL     1      -2.881   3.078  -1.976  1.00  0.00           H  
HETATM   62  H21 UNL     1      -5.142   3.917  -2.218  1.00  0.00           H  
HETATM   63  H22 UNL     1      -7.019   2.572  -1.414  1.00  0.00           H  
HETATM   64  H23 UNL     1      -8.804   0.059   1.612  1.00  0.00           H  
HETATM   65  H24 UNL     1     -11.212   0.523   1.248  1.00  0.00           H  
HETATM   66  H25 UNL     1     -12.043   1.217  -0.905  1.00  0.00           H  
HETATM   67  H26 UNL     1     -10.517   1.481  -2.810  1.00  0.00           H  
HETATM   68  H27 UNL     1      -8.141   1.000  -2.496  1.00  0.00           H  
HETATM   69  H28 UNL     1      -1.439  -4.294   0.397  1.00  0.00           H  
HETATM   70  H29 UNL     1      -0.108   0.584   0.265  1.00  0.00           H  
HETATM   71  H30 UNL     1       2.203   0.042   0.758  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   12   12
CONECT    3    4
CONECT    4    5   11   11
CONECT    5    6    6   10
CONECT    6    7   45
CONECT    7    8    8   46
CONECT    8    9   47
CONECT    9   10   10   48
CONECT   10   49
CONECT   11   12
CONECT   12   13
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16
CONECT   16   17   17   41
CONECT   17   18   54
CONECT   18   19   19   55
CONECT   19   20   40
CONECT   20   21   56   57
CONECT   21   22   37   58
CONECT   22   23   59
CONECT   23   24   24   28
CONECT   24   25   60
CONECT   25   26   26   61
CONECT   26   27   62
CONECT   27   28   28   63
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   32   36
CONECT   32   33   64
CONECT   33   34   34   65
CONECT   34   35   66
CONECT   35   36   36   67
CONECT   36   68
CONECT   37   38   38   39
CONECT   39   69
CONECT   40   41   41   70
CONECT   41   71
END

HMDB0252167
     RDKit          3D
Farglitazar
 71 75  0  0  0  0  0  0  0  0999 V2000
    7.3482   -2.8216    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224   -1.5754    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0476   -0.7768    0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161    0.2335   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935    1.2953   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513    2.3247   -1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181    3.3105   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7986    3.3193   -2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4021    2.2762   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617    1.2851   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    0.0656   -0.4419 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8920   -1.0611    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -1.6363    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -1.3239    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664   -1.7445    2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -1.4135    2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -2.0519    2.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -1.7364    2.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048   -0.8000    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.4359    1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -1.2257    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657   -0.8471   -0.1087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006    0.4390   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    1.2569   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    2.4754   -1.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    2.9406   -1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345    2.1585   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816    0.9066   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9039    0.1801   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255   -0.8479    0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2939    0.5177   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1787    0.3710    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4981    0.6307    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9943    1.0250   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1361    1.1720   -1.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7780    0.9086   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -2.6714    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -3.3592    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -3.3542    0.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.1596    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -0.4891    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341   -3.4488    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -3.4390    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5794   -2.5050    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568    2.3599   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    4.1323   -2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    4.1057   -2.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4984    2.2508   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1694    0.4861   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -1.2264   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248   -2.7383    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576   -0.2281    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869   -1.8488    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -2.7964    3.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -2.2305    3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -0.8137    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452    0.6576    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640   -0.9970   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522   -1.5841    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    0.9244   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    3.0782   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1417    3.9167   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0191    2.5718   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8045    0.0587    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2124    0.5232    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0427    1.2167   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5170    1.4815   -2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1405    0.9995   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -4.2937    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    0.5840    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    0.0417    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 21 37  1  0
 37 38  2  0
 37 39  1  0
 19 40  1  0
 40 41  2  0
 12  2  2  0
 41 16  1  0
 10  5  1  0
 28 23  1  0
 36 31  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(2-Benzoylphenyl)amino]-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}propanoate	HMDB

Chemical Formula

C₃₄H₃₀N₂O₅

Average Molecular Weight

546.623

Monoisotopic Molecular Weight

546.215472074

IUPAC Name

2-[(2-benzoylphenyl)amino]-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}propanoic acid

Traditional Name

2-[(2-benzoylphenyl)amino]-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC1=C(CCOC2=CC=C(CC(NC3=CC=CC=C3C(=O)C3=CC=CC=C3)C(O)=O)C=C2)N=C(O1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)

InChI Key

ZZCHHVUQYRMYLW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Benzophenone
Diphenylmethane
Aryl-phenylketone
3-phenylpropanoic-acid
Phenyl-1,3-oxazole
Alpha-amino acid
Amphetamine or derivatives
Phenoxy compound
Phenol ether
2,4,5-trisubstituted 1,3-oxazole
Aryl ketone
Benzoyl
Aniline or substituted anilines
Phenylalkylamine
Aralkylamine
Secondary aliphatic/aromatic amine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous amide
Oxazole
Heteroaromatic compound
Azole
Ketone
Amino acid
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid
Secondary amine
Ether
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organonitrogen 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)

Source

Exogenous

Exogenous (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	6.16	ALOGPS
logP	7.31	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	0.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.66 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	168.24 m³·mol⁻¹	ChemAxon
Polarizability	60.37 Å³	ChemAxon
Number of Rings	5	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]+	220.724	30932474
DeepCCS	[M-H]-	218.329	30932474
DeepCCS	[M-2H]-	251.265	30932474
DeepCCS	[M+Na]+	227.413	30932474
AllCCS	[M+H]+	236.1	32859911
AllCCS	[M+H-H2O]+	234.6	32859911
AllCCS	[M+NH4]+	237.4	32859911
AllCCS	[M+Na]+	237.8	32859911
AllCCS	[M-H]-	212.6	32859911
AllCCS	[M+Na-2H]-	213.2	32859911
AllCCS	[M+HCOO]-	214.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Farglitazar	CC1=C(CCOC2=CC=C(CC(NC3=CC=CC=C3C(=O)C3=CC=CC=C3)C(O)=O)C=C2)N=C(O1)C1=CC=CC=C1	6047.0	Standard polar	33892256
Farglitazar	CC1=C(CCOC2=CC=C(CC(NC3=CC=CC=C3C(=O)C3=CC=CC=C3)C(O)=O)C=C2)N=C(O1)C1=CC=CC=C1	4489.8	Standard non polar	33892256
Farglitazar	CC1=C(CCOC2=CC=C(CC(NC3=CC=CC=C3C(=O)C3=CC=CC=C3)C(O)=O)C=C2)N=C(O1)C1=CC=CC=C1	4620.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Farglitazar,2TMS,isomer #1	CC1=C(CCOC2=CC=C(CC(C(=O)O[Si](C)(C)C)N(C3=CC=CC=C3C(=O)C3=CC=CC=C3)[Si](C)(C)C)C=C2)N=C(C2=CC=CC=C2)O1	4573.4	Semi standard non polar	33892256
Farglitazar,2TMS,isomer #1	CC1=C(CCOC2=CC=C(CC(C(=O)O[Si](C)(C)C)N(C3=CC=CC=C3C(=O)C3=CC=CC=C3)[Si](C)(C)C)C=C2)N=C(C2=CC=CC=C2)O1	4044.4	Standard non polar	33892256
Farglitazar,2TMS,isomer #1	CC1=C(CCOC2=CC=C(CC(C(=O)O[Si](C)(C)C)N(C3=CC=CC=C3C(=O)C3=CC=CC=C3)[Si](C)(C)C)C=C2)N=C(C2=CC=CC=C2)O1	5544.3	Standard polar	33892256
Farglitazar,2TBDMS,isomer #1	CC1=C(CCOC2=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C3=CC=CC=C3C(=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=C2)N=C(C2=CC=CC=C2)O1	4961.3	Semi standard non polar	33892256
Farglitazar,2TBDMS,isomer #1	CC1=C(CCOC2=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C3=CC=CC=C3C(=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=C2)N=C(C2=CC=CC=C2)O1	4446.1	Standard non polar	33892256
Farglitazar,2TBDMS,isomer #1	CC1=C(CCOC2=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C3=CC=CC=C3C(=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C=C2)N=C(C2=CC=CC=C2)O1	5562.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Farglitazar GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Farglitazar GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Farglitazar GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Farglitazar 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 - Farglitazar 10V, Positive-QTOF	splash10-0f6t-0404090000-c6680f452919fc8e05d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farglitazar 20V, Positive-QTOF	splash10-0fk9-0914230000-5248753f9f64319ae573	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farglitazar 40V, Positive-QTOF	splash10-004i-9611010000-b140c66db73343ac1450	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farglitazar 10V, Negative-QTOF	splash10-0002-0121090000-e401a8ae82a4f4bb6649	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farglitazar 20V, Negative-QTOF	splash10-0f6t-0432290000-ae8c647f2b5a5b3d56bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Farglitazar 40V, Negative-QTOF	splash10-03di-2659000000-f43d19132f4a323afcfa	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

4919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Farglitazar

METLIN ID

Not Available

PubChem Compound

5098

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 Farglitazar (HMDB0252167)

MOL for HMDB0252167 (Farglitazar)

3D MOL for HMDB0252167 (Farglitazar)

3D SDF for HMDB0252167 (Farglitazar)

3D-SDF for HMDB0252167 (Farglitazar)

PDB for HMDB0252167 (Farglitazar)

3D PDB for HMDB0252167 (Farglitazar)

SMILES for HMDB0252167 (Farglitazar)

INCHI for HMDB0252167 (Farglitazar)

Structure for HMDB0252167 (Farglitazar)

3D Structure for HMDB0252167 (Farglitazar)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra