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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:08:53 UTC

Update Date

2021-09-26 23:05:56 UTC

HMDB ID

HMDB0252983

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid

Description

2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review very few articles have been published on 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid 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


  Mrv1652309112113092D          

 34 35  0  0  0  0            999 V2000
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M  END

HMDB0252983
     RDKit          3D
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-me...
 68 69  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112113092D          

 34 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0252983

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCN(CCC1=CC=C(SC(C)(C)C(O)=O)C=C1)C(=O)NC1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34F2N2O3S/c1-4-5-6-7-8-16-30(25(33)29-23-14-11-20(27)18-22(23)28)17-15-19-9-12-21(13-10-19)34-26(2,3)24(31)32/h9-14,18H,4-8,15-17H2,1-3H3,(H,29,33)(H,31,32)

> <INCHI_KEY>
KYQNYMXQHLMADB-UHFFFAOYSA-N

> <FORMULA>
C26H34F2N2O3S

> <MOLECULAR_WEIGHT>
492.63

> <EXACT_MASS>
492.225820463

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.35182385306226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-(2-{[(2,4-difluorophenyl)carbamoyl](heptyl)amino}ethyl)phenyl]sulfanyl}-2-methylpropanoic acid

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
7.077302667666666

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.528846898711548

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1837652044115305

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1511172133249468

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
135.06639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-(2-{[(2,4-difluorophenyl)carbamoyl](heptyl)amino}ethyl)phenyl]sulfanyl}-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252983
     RDKit          3D
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-me...
 68 69  0  0  0  0  0  0  0  0999 V2000
   -4.9625   -3.9541    2.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9548   -3.1069    1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -2.1112    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -2.8576   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -1.9270   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -0.9809   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -0.1223   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.8379   -0.7998 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.4473   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    0.7594   -1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    0.3561   -1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    1.2391   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235    0.8624   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   -0.3912   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028   -0.8406   -0.9135 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -1.5578    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5436   -2.9001    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7553   -1.7647    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391   -0.6424    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5008   -0.1828    2.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   -0.2973    1.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785   -1.2696   -1.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -0.8940   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    2.1561   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    2.8890    0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    2.6313   -0.5553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    3.9014   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    4.9304    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    6.1702    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    6.3817    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236    7.5668    0.6822 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    5.3758   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323    4.1758   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020    3.2078   -0.9760 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -3.3573    2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879   -4.5259    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -4.7176    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737   -2.5845    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775   -3.8129    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -1.4482    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -1.5310    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733   -3.4690   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221   -3.5239    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656   -1.3669   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -2.5621   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -1.5405    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098   -0.2997    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -0.8501   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859    0.3274   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -0.6507   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.9950    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    1.8721   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    0.3211   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    2.2236   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.5590   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666   -3.7152    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426   -2.9115    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893   -3.0804    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371   -1.9114    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698   -0.8856    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0560   -2.6793    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888    0.6115    2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -2.2574   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.5921   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    1.9415   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994    4.8106    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274    6.9747    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720    5.5488   -0.3404 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 14 22  1  0
 22 23  2  0
  8 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 23 11  1  0
 33 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 12 54  1  0
 13 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 26 65  1  0
 28 66  1  0
 29 67  1  0
 32 68  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      -6.847  -4.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.327  -5.784   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.814  -5.493   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.806  -6.657   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.294  -6.366   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.714  -7.530   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.227  -7.239   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.235  -8.403   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.747  -8.112   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.755  -9.277   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.267  -8.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.276 -10.150   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.771 -11.605   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.259 -11.896   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.251 -10.732   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       8.780 -12.769   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0       8.276 -14.224   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.820 -13.720   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.731 -14.728   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.771 -15.679   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.780 -16.843   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.259 -15.970   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.731  -5.784   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.243  -5.493   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       1.722  -4.620   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.227  -3.165   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.218  -2.001   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.722  -0.546   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.235  -0.255   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.243  -1.419   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.739  -2.874   0.000  0.00  0.00           C+0
HETATM   33  F   UNK     0       3.739   1.201   0.000  0.00  0.00           F+0
HETATM   34  F   UNK     0      -0.294  -2.292   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    8   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30                                                            
CONECT   34   28                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

COMPND    HMDB0252983
HETATM    1  C1  UNL     1      -4.963  -3.954   2.411  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.955  -3.107   1.635  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.216  -2.111   0.774  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.323  -2.858  -0.198  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.557  -1.927  -1.088  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.648  -0.981  -0.302  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.960  -0.122  -1.372  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.054   0.838  -0.800  1.00  0.00           N  
HETATM    9  C8  UNL     1       0.316   0.447  -0.607  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.175   0.759  -1.811  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.589   0.356  -1.598  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.513   1.239  -1.045  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.823   0.862  -0.849  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.291  -0.391  -1.183  1.00  0.00           C  
HETATM   15  S1  UNL     1       7.003  -0.841  -0.913  1.00  0.00           S  
HETATM   16  C14 UNL     1       7.258  -1.558   0.729  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.544  -2.900   0.867  1.00  0.00           C  
HETATM   18  C16 UNL     1       8.755  -1.765   0.892  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.739  -0.642   1.759  1.00  0.00           C  
HETATM   20  O1  UNL     1       7.501  -0.183   2.628  1.00  0.00           O  
HETATM   21  O2  UNL     1       5.408  -0.297   1.758  1.00  0.00           O  
HETATM   22  C18 UNL     1       4.379  -1.270  -1.730  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.065  -0.894  -1.928  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.445   2.156  -0.415  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.551   2.889   0.066  1.00  0.00           O  
HETATM   26  N2  UNL     1      -2.751   2.631  -0.555  1.00  0.00           N  
HETATM   27  C21 UNL     1      -3.270   3.901  -0.220  1.00  0.00           C  
HETATM   28  C22 UNL     1      -2.542   4.930   0.323  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.111   6.170   0.634  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.443   6.382   0.394  1.00  0.00           C  
HETATM   31  F1  UNL     1      -5.024   7.567   0.682  1.00  0.00           F  
HETATM   32  C25 UNL     1      -5.220   5.376  -0.153  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.632   4.176  -0.445  1.00  0.00           C  
HETATM   34  F2  UNL     1      -5.402   3.208  -0.976  1.00  0.00           F  
HETATM   35  H1  UNL     1      -4.132  -3.357   2.818  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.488  -4.526   3.210  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.488  -4.718   1.729  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.574  -2.584   2.390  1.00  0.00           H  
HETATM   39  H5  UNL     1      -6.577  -3.813   1.043  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.922  -1.448   0.263  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.554  -1.531   1.436  1.00  0.00           H  
HETATM   42  H8  UNL     1      -4.973  -3.469  -0.837  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.622  -3.524   0.317  1.00  0.00           H  
HETATM   44  H10 UNL     1      -4.266  -1.367  -1.716  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.955  -2.562  -1.780  1.00  0.00           H  
HETATM   46  H12 UNL     1      -1.935  -1.540   0.298  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.310  -0.300   0.259  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.375  -0.850  -1.985  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.786   0.327  -1.958  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.428  -0.651  -0.400  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.703   0.995   0.275  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.135   1.872  -1.951  1.00  0.00           H  
HETATM   53  H19 UNL     1       0.764   0.321  -2.728  1.00  0.00           H  
HETATM   54  H20 UNL     1       3.130   2.224  -0.787  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.532   1.559  -0.418  1.00  0.00           H  
HETATM   56  H22 UNL     1       7.267  -3.715   0.612  1.00  0.00           H  
HETATM   57  H23 UNL     1       5.643  -2.912   0.223  1.00  0.00           H  
HETATM   58  H24 UNL     1       6.289  -3.080   1.951  1.00  0.00           H  
HETATM   59  H25 UNL     1       9.037  -1.911   1.948  1.00  0.00           H  
HETATM   60  H26 UNL     1       9.270  -0.886   0.439  1.00  0.00           H  
HETATM   61  H27 UNL     1       9.056  -2.679   0.343  1.00  0.00           H  
HETATM   62  H28 UNL     1       5.089   0.611   2.039  1.00  0.00           H  
HETATM   63  H29 UNL     1       4.730  -2.257  -1.998  1.00  0.00           H  
HETATM   64  H30 UNL     1       2.339  -1.592  -2.364  1.00  0.00           H  
HETATM   65  H31 UNL     1      -3.450   1.942  -0.969  1.00  0.00           H  
HETATM   66  H32 UNL     1      -1.499   4.811   0.528  1.00  0.00           H  
HETATM   67  H33 UNL     1      -2.527   6.975   1.062  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.272   5.549  -0.340  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   24
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   12   23
CONECT   12   13   54
CONECT   13   14   14   55
CONECT   14   15   22
CONECT   15   16
CONECT   16   17   18   19
CONECT   17   56   57   58
CONECT   18   59   60   61
CONECT   19   20   20   21
CONECT   21   62
CONECT   22   23   23   63
CONECT   23   64
CONECT   24   25   25   26
CONECT   26   27   65
CONECT   27   28   28   33
CONECT   28   29   66
CONECT   29   30   30   67
CONECT   30   31   32
CONECT   32   33   33   68
CONECT   33   34
END

HMDB0252983
     RDKit          3D
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-me...
 68 69  0  0  0  0  0  0  0  0999 V2000
   -4.9625   -3.9541    2.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9548   -3.1069    1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -2.1112    0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -2.8576   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -1.9270   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -0.9809   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -0.1223   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    0.8379   -0.7998 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.4473   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    0.7594   -1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    0.3561   -1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    1.2391   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235    0.8624   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   -0.3912   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028   -0.8406   -0.9135 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -1.5578    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5436   -2.9001    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7553   -1.7647    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7391   -0.6424    1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5008   -0.1828    2.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   -0.2973    1.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785   -1.2696   -1.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0651   -0.8940   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    2.1561   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    2.8890    0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    2.6313   -0.5553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    3.9014   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    4.9304    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    6.1702    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    6.3817    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236    7.5668    0.6822 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    5.3758   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6323    4.1758   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020    3.2078   -0.9760 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -3.3573    2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879   -4.5259    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -4.7176    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737   -2.5845    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775   -3.8129    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9220   -1.4482    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -1.5310    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733   -3.4690   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221   -3.5239    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656   -1.3669   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -2.5621   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -1.5405    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098   -0.2997    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -0.8501   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859    0.3274   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -0.6507   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.9950    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    1.8721   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    0.3211   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    2.2236   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.5590   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666   -3.7152    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426   -2.9115    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2893   -3.0804    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371   -1.9114    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698   -0.8856    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0560   -2.6793    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888    0.6115    2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304   -2.2574   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.5921   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    1.9415   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994    4.8106    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274    6.9747    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720    5.5488   -0.3404 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 14 22  1  0
 22 23  2  0
  8 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
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 33 34  1  0
 23 11  1  0
 33 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 12 54  1  0
 13 55  1  0
 17 56  1  0
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 29 67  1  0
 32 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoate	Generator
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulphanyl-2-methylpropanoate	Generator
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulphanyl-2-methylpropanoic acid	Generator

Chemical Formula

C₂₆H₃₄F₂N₂O₃S

Average Molecular Weight

492.63

Monoisotopic Molecular Weight

492.225820463

IUPAC Name

2-{[4-(2-{[(2,4-difluorophenyl)carbamoyl](heptyl)amino}ethyl)phenyl]sulfanyl}-2-methylpropanoic acid

Traditional Name

2-{[4-(2-{[(2,4-difluorophenyl)carbamoyl](heptyl)amino}ethyl)phenyl]sulfanyl}-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCN(CCC1=CC=C(SC(C)(C)C(O)=O)C=C1)C(=O)NC1=C(F)C=C(F)C=C1

InChI Identifier

InChI=1S/C26H34F2N2O3S/c1-4-5-6-7-8-16-30(25(33)29-23-14-11-20(27)18-22(23)28)17-15-19-9-12-21(13-10-19)34-26(2,3)24(31)32/h9-14,18H,4-8,15-17H2,1-3H3,(H,29,33)(H,31,32)

InChI Key

KYQNYMXQHLMADB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Aryl thioether
Thiophenol ether
Fluorobenzene
Halobenzene
Alkylarylthioether
Aryl fluoride
Aryl halide
Urea
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfenyl compound
Thioether
Organohalogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.86	ALOGPS
logP	7.08	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.64 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	135.07 m³·mol⁻¹	ChemAxon
Polarizability	54.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	224.736	30932474
DeepCCS	[M-H]-	222.341	30932474
DeepCCS	[M-2H]-	255.224	30932474
DeepCCS	[M+Na]+	231.558	30932474
AllCCS	[M+H]+	216.6	32859911
AllCCS	[M+H-H2O]+	214.9	32859911
AllCCS	[M+NH4]+	218.0	32859911
AllCCS	[M+Na]+	218.5	32859911
AllCCS	[M-H]-	209.5	32859911
AllCCS	[M+Na-2H]-	210.9	32859911
AllCCS	[M+HCOO]-	212.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid	CCCCCCCN(CCC1=CC=C(SC(C)(C)C(O)=O)C=C1)C(=O)NC1=C(F)C=C(F)C=C1	5080.2	Standard polar	33892256
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid	CCCCCCCN(CCC1=CC=C(SC(C)(C)C(O)=O)C=C1)C(=O)NC1=C(F)C=C(F)C=C1	3023.5	Standard non polar	33892256
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid	CCCCCCCN(CCC1=CC=C(SC(C)(C)C(O)=O)C=C1)C(=O)NC1=C(F)C=C(F)C=C1	3519.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid,2TMS,isomer #1	CCCCCCCN(CCC1=CC=C(SC(C)(C)C(=O)O[Si](C)(C)C)C=C1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C	3342.7	Semi standard non polar	33892256
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid,2TMS,isomer #1	CCCCCCCN(CCC1=CC=C(SC(C)(C)C(=O)O[Si](C)(C)C)C=C1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C	3007.0	Standard non polar	33892256
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid,2TMS,isomer #1	CCCCCCCN(CCC1=CC=C(SC(C)(C)C(=O)O[Si](C)(C)C)C=C1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C	3606.5	Standard polar	33892256
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid,2TBDMS,isomer #1	CCCCCCCN(CCC1=CC=C(SC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C(C)(C)C	3795.5	Semi standard non polar	33892256
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid,2TBDMS,isomer #1	CCCCCCCN(CCC1=CC=C(SC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C(C)(C)C	3401.3	Standard non polar	33892256
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid,2TBDMS,isomer #1	CCCCCCCN(CCC1=CC=C(SC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C1=CC=C(F)C=C1F)[Si](C)(C)C(C)(C)C	3758.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7964500000-01435db3251dde35c871	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid 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 - 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid 10V, Positive-QTOF	splash10-0006-0002900000-93109647b26514ca874d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid 20V, Positive-QTOF	splash10-000f-0127900000-1513eb818e65fca7b1c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid 40V, Positive-QTOF	splash10-004s-2912000000-7173f120549b22cae125	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid 10V, Negative-QTOF	splash10-000f-0104900000-8b3692e88582b5d7e692	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid 20V, Negative-QTOF	splash10-0f9i-1496100000-b04aea206fe0dcf0e3a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid 40V, Negative-QTOF	splash10-056u-2968100000-dfb80ecdbba4ce2a3bdc	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

8045995

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9870304

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 2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid (HMDB0252983)

MOL for HMDB0252983 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

3D MOL for HMDB0252983 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

3D SDF for HMDB0252983 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

3D-SDF for HMDB0252983 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

PDB for HMDB0252983 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

3D PDB for HMDB0252983 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

SMILES for HMDB0252983 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

INCHI for HMDB0252983 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

Structure for HMDB0252983 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

3D Structure for HMDB0252983 (2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra