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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:24:08 UTC

Update Date

2021-09-26 23:04:01 UTC

HMDB ID

HMDB0251787

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Encaleret

Description

2'-[1-(3-{[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy)ethyl]-3-methyl-[1,1'-biphenyl]-4-carboxylic acid belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on 2'-[1-(3-{[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy)ethyl]-3-methyl-[1,1'-biphenyl]-4-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Encaleret is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Encaleret 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


  Mrv1652309112111242D          

 36 38  0  0  0  0            999 V2000
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  3 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END

HMDB0251787
     RDKit          3D
Encaleret
 69 71  0  0  0  0  0  0  0  0999 V2000
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 36 69  1  0
M  END


  Mrv1652309112111242D          

 36 38  0  0  0  0            999 V2000
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
 18 33  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251787

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OCC(O)CNC(C)(C)CC1=CC(F)=C(Cl)C=C1)C1=CC=CC=C1C1=CC(C)=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H33ClFNO4/c1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)

> <INCHI_KEY>
UNFHDRVFEQPUEL-UHFFFAOYSA-N

> <FORMULA>
C29H33ClFNO4

> <MOLECULAR_WEIGHT>
514.03

> <EXACT_MASS>
513.2082144

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.890067805566424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2'-[1-(3-{[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy)ethyl]-3-methyl-[1,1'-biphenyl]-4-carboxylic acid

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.073627209574538

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.10498366325626

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.939452664469802

> <JCHEM_PKA_STRONGEST_BASIC>
9.613584219405704

> <JCHEM_POLAR_SURFACE_AREA>
78.78999999999999

> <JCHEM_REFRACTIVITY>
141.6102

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-[1-(3-{[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy)ethyl]-3-methyl-[1,1'-biphenyl]-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251787
     RDKit          3D
Encaleret
 69 71  0  0  0  0  0  0  0  0999 V2000
   -2.7992   -3.3003   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -1.8749   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301   -1.1953    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065    0.1336    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730    0.7652    2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772    0.2781    2.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7320    0.9187    4.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0587    2.0200    4.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    2.4664    3.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844    1.8517    2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946    2.3652    1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    3.7397    2.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    1.5409    2.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    1.0716    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    0.2302    1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -0.8083    2.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -0.2953    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    0.7104    0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    0.2323   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -0.6837   -1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    1.4552   -1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -0.4071   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463   -0.8965   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310   -2.1825   -1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219   -2.6514   -2.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0199   -1.8213   -3.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675   -2.3786   -4.4039 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1674   -0.5233   -2.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546    0.2698   -3.1936 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -0.0974   -1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    0.7458   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988    0.0804   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209   -1.2581   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -1.9512   -2.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -3.1529   -2.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -1.2449   -3.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -3.9525   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -3.6650    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -3.4290   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -1.7210    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969   -0.5905    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785    0.5655    4.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3700    2.5070    5.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    3.3243    4.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    2.4224    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    4.2436    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749    3.6297    3.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    4.3716    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264    1.9440    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    0.4352    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    0.8559    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967   -1.4692    2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -0.8408    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -1.0977    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    1.2875   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -0.2225   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -1.6460   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521   -0.8847   -2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    2.0704   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664    1.1041   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    2.1087   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840    0.3424    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107   -1.2958    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -2.8607   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175   -3.6749   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334    0.9077   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350    1.7750   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    0.5984   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484   -1.2954   -4.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
  4 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33  2  1  0
 10  5  1  0
 30 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 25 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 36 69  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      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.334  -8.470   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.437  -7.906   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.897 -10.574   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   31 Cl   UNK     0       9.336  -6.930   0.000  0.00  0.00          Cl+0
HETATM   32  F   UNK     0       6.668  -5.390   0.000  0.00  0.00           F+0
HETATM   33  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
CONECT   32   27                                                            
CONECT   33   18                                                            
CONECT   34    3   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0251787
HETATM    1  C1  UNL     1      -2.799  -3.300  -0.142  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.196  -1.875  -0.212  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.530  -1.195   0.942  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.907   0.134   0.934  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.273   0.765   2.188  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.377   0.278   2.918  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.732   0.919   4.072  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.059   2.020   4.555  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.988   2.466   3.819  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.584   1.852   2.640  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.395   2.365   1.944  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.991   3.740   2.532  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.308   1.541   2.355  1.00  0.00           O  
HETATM   14  C13 UNL     1      -0.570   1.072   1.284  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.545   0.230   1.880  1.00  0.00           C  
HETATM   16  O2  UNL     1      -0.027  -0.808   2.631  1.00  0.00           O  
HETATM   17  C15 UNL     1       1.515  -0.295   0.872  1.00  0.00           C  
HETATM   18  N1  UNL     1       2.133   0.710   0.077  1.00  0.00           N  
HETATM   19  C16 UNL     1       3.078   0.232  -0.887  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.434  -0.684  -1.917  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.590   1.455  -1.651  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.269  -0.407  -0.246  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.246  -0.897  -1.283  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.131  -2.182  -1.769  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.022  -2.651  -2.728  1.00  0.00           C  
HETATM   26  C23 UNL     1       7.020  -1.821  -3.189  1.00  0.00           C  
HETATM   27 CL1  UNL     1       8.168  -2.379  -4.404  1.00  0.00          CL  
HETATM   28  C24 UNL     1       7.167  -0.523  -2.725  1.00  0.00           C  
HETATM   29  F1  UNL     1       8.155   0.270  -3.194  1.00  0.00           F  
HETATM   30  C25 UNL     1       6.253  -0.097  -1.766  1.00  0.00           C  
HETATM   31  C26 UNL     1      -3.931   0.746  -0.296  1.00  0.00           C  
HETATM   32  C27 UNL     1      -3.599   0.080  -1.461  1.00  0.00           C  
HETATM   33  C28 UNL     1      -3.221  -1.258  -1.440  1.00  0.00           C  
HETATM   34  C29 UNL     1      -2.869  -1.951  -2.689  1.00  0.00           C  
HETATM   35  O3  UNL     1      -2.515  -3.153  -2.728  1.00  0.00           O  
HETATM   36  O4  UNL     1      -2.933  -1.245  -3.872  1.00  0.00           O  
HETATM   37  H1  UNL     1      -3.461  -3.952  -0.759  1.00  0.00           H  
HETATM   38  H2  UNL     1      -2.760  -3.665   0.908  1.00  0.00           H  
HETATM   39  H3  UNL     1      -1.770  -3.429  -0.536  1.00  0.00           H  
HETATM   40  H4  UNL     1      -3.497  -1.721   1.896  1.00  0.00           H  
HETATM   41  H5  UNL     1      -5.897  -0.591   2.524  1.00  0.00           H  
HETATM   42  H6  UNL     1      -6.579   0.565   4.655  1.00  0.00           H  
HETATM   43  H7  UNL     1      -5.370   2.507   5.479  1.00  0.00           H  
HETATM   44  H8  UNL     1      -3.455   3.324   4.187  1.00  0.00           H  
HETATM   45  H9  UNL     1      -2.428   2.422   0.866  1.00  0.00           H  
HETATM   46  H10 UNL     1      -1.280   4.244   1.843  1.00  0.00           H  
HETATM   47  H11 UNL     1      -1.575   3.630   3.546  1.00  0.00           H  
HETATM   48  H12 UNL     1      -2.889   4.372   2.565  1.00  0.00           H  
HETATM   49  H13 UNL     1      -0.126   1.944   0.725  1.00  0.00           H  
HETATM   50  H14 UNL     1      -1.094   0.435   0.576  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.121   0.856   2.591  1.00  0.00           H  
HETATM   52  H16 UNL     1       0.697  -1.469   2.774  1.00  0.00           H  
HETATM   53  H17 UNL     1       2.303  -0.841   1.465  1.00  0.00           H  
HETATM   54  H18 UNL     1       1.036  -1.098   0.262  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.389   1.288  -0.382  1.00  0.00           H  
HETATM   56  H20 UNL     1       1.528  -0.222  -2.331  1.00  0.00           H  
HETATM   57  H21 UNL     1       2.235  -1.646  -1.400  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.152  -0.885  -2.737  1.00  0.00           H  
HETATM   59  H23 UNL     1       2.735   2.070  -2.018  1.00  0.00           H  
HETATM   60  H24 UNL     1       4.166   1.104  -2.528  1.00  0.00           H  
HETATM   61  H25 UNL     1       4.207   2.109  -1.006  1.00  0.00           H  
HETATM   62  H26 UNL     1       4.784   0.342   0.363  1.00  0.00           H  
HETATM   63  H27 UNL     1       3.911  -1.296   0.339  1.00  0.00           H  
HETATM   64  H28 UNL     1       4.356  -2.861  -1.426  1.00  0.00           H  
HETATM   65  H29 UNL     1       5.918  -3.675  -3.104  1.00  0.00           H  
HETATM   66  H30 UNL     1       6.333   0.908  -1.378  1.00  0.00           H  
HETATM   67  H31 UNL     1      -4.235   1.775  -0.384  1.00  0.00           H  
HETATM   68  H32 UNL     1      -3.628   0.598  -2.420  1.00  0.00           H  
HETATM   69  H33 UNL     1      -3.748  -1.295  -4.502  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   33
CONECT    3    4   40
CONECT    4    5   31   31
CONECT    5    6    6   10
CONECT    6    7   41
CONECT    7    8    8   42
CONECT    8    9   43
CONECT    9   10   10   44
CONECT   10   11
CONECT   11   12   13   45
CONECT   12   46   47   48
CONECT   13   14
CONECT   14   15   49   50
CONECT   15   16   17   51
CONECT   16   52
CONECT   17   18   53   54
CONECT   18   19   55
CONECT   19   20   21   22
CONECT   20   56   57   58
CONECT   21   59   60   61
CONECT   22   23   62   63
CONECT   23   24   24   30
CONECT   24   25   64
CONECT   25   26   26   65
CONECT   26   27   28
CONECT   28   29   30   30
CONECT   30   66
CONECT   31   32   67
CONECT   32   33   33   68
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   69
END

HMDB0251787
     RDKit          3D
Encaleret
 69 71  0  0  0  0  0  0  0  0999 V2000
   -2.7992   -3.3003   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -1.8749   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301   -1.1953    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065    0.1336    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730    0.7652    2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772    0.2781    2.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7320    0.9187    4.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0587    2.0200    4.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    2.4664    3.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844    1.8517    2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946    2.3652    1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    3.7397    2.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    1.5409    2.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    1.0716    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    0.2302    1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -0.8083    2.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -0.2953    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    0.7104    0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    0.2323   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -0.6837   -1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    1.4552   -1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -0.4071   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463   -0.8965   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310   -2.1825   -1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0219   -2.6514   -2.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0199   -1.8213   -3.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675   -2.3786   -4.4039 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1674   -0.5233   -2.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546    0.2698   -3.1936 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -0.0974   -1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    0.7458   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988    0.0804   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209   -1.2581   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -1.9512   -2.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -3.1529   -2.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -1.2449   -3.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -3.9525   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -3.6650    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -3.4290   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -1.7210    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969   -0.5905    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785    0.5655    4.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3700    2.5070    5.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    3.3243    4.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    2.4224    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    4.2436    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749    3.6297    3.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    4.3716    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264    1.9440    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    0.4352    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    0.8559    2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967   -1.4692    2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -0.8408    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -1.0977    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    1.2875   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -0.2225   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -1.6460   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521   -0.8847   -2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    2.0704   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664    1.1041   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    2.1087   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840    0.3424    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107   -1.2958    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -2.8607   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175   -3.6749   -3.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334    0.9077   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350    1.7750   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    0.5984   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484   -1.2954   -4.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
  4 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33  2  1  0
 10  5  1  0
 30 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 25 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 36 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2'-[1-(3-{[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy)ethyl]-3-methyl-[1,1'-biphenyl]-4-carboxylate	Generator

Chemical Formula

C₂₉H₃₃ClFNO₄

Average Molecular Weight

514.03

Monoisotopic Molecular Weight

513.2082144

IUPAC Name

2'-[1-(3-{[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy)ethyl]-3-methyl-[1,1'-biphenyl]-4-carboxylic acid

Traditional Name

2'-[1-(3-{[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy)ethyl]-3-methyl-[1,1'-biphenyl]-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(OCC(O)CNC(C)(C)CC1=CC(F)=C(Cl)C=C1)C1=CC=CC=C1C1=CC(C)=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C29H33ClFNO4/c1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)

InChI Key

UNFHDRVFEQPUEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Amphetamine or derivatives
Benzoic acid or derivatives
Benzoic acid
Benzylether
Phenylpropane
Benzoyl
Toluene
Aralkylamine
Halobenzene
Fluorobenzene
Chlorobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Amino acid
Secondary alcohol
Amino acid or derivatives
1,2-aminoalcohol
Secondary amine
Ether
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Dialkyl ether
Organic oxide
Alcohol
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic nitrogen 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	4.72	ALOGPS
logP	4.07	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	9.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.79 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	141.61 m³·mol⁻¹	ChemAxon
Polarizability	54.89 Å³	ChemAxon
Number of Rings	3	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]+	211.17	30932474
DeepCCS	[M-H]-	208.775	30932474
DeepCCS	[M-2H]-	241.658	30932474
DeepCCS	[M+Na]+	217.083	30932474
AllCCS	[M+H]+	228.8	32859911
AllCCS	[M+H-H2O]+	227.2	32859911
AllCCS	[M+NH4]+	230.2	32859911
AllCCS	[M+Na]+	230.6	32859911
AllCCS	[M-H]-	210.2	32859911
AllCCS	[M+Na-2H]-	210.8	32859911
AllCCS	[M+HCOO]-	211.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Encaleret	CC(OCC(O)CNC(C)(C)CC1=CC(F)=C(Cl)C=C1)C1=CC=CC=C1C1=CC(C)=C(C=C1)C(O)=O	5125.0	Standard polar	33892256
Encaleret	CC(OCC(O)CNC(C)(C)CC1=CC(F)=C(Cl)C=C1)C1=CC=CC=C1C1=CC(C)=C(C=C1)C(O)=O	3473.2	Standard non polar	33892256
Encaleret	CC(OCC(O)CNC(C)(C)CC1=CC(F)=C(Cl)C=C1)C1=CC=CC=C1C1=CC(C)=C(C=C1)C(O)=O	3653.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Encaleret,3TMS,isomer #1	CC1=CC(C2=CC=CC=C2C(C)OCC(CN(C(C)(C)CC2=CC=C(Cl)C(F)=C2)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C	3737.4	Semi standard non polar	33892256
Encaleret,3TMS,isomer #1	CC1=CC(C2=CC=CC=C2C(C)OCC(CN(C(C)(C)CC2=CC=C(Cl)C(F)=C2)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C	3653.9	Standard non polar	33892256
Encaleret,3TMS,isomer #1	CC1=CC(C2=CC=CC=C2C(C)OCC(CN(C(C)(C)CC2=CC=C(Cl)C(F)=C2)[Si](C)(C)C)O[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C	4166.0	Standard polar	33892256
Encaleret,3TBDMS,isomer #1	CC1=CC(C2=CC=CC=C2C(C)OCC(CN(C(C)(C)CC2=CC=C(Cl)C(F)=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	4344.4	Semi standard non polar	33892256
Encaleret,3TBDMS,isomer #1	CC1=CC(C2=CC=CC=C2C(C)OCC(CN(C(C)(C)CC2=CC=C(Cl)C(F)=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	4203.9	Standard non polar	33892256
Encaleret,3TBDMS,isomer #1	CC1=CC(C2=CC=CC=C2C(C)OCC(CN(C(C)(C)CC2=CC=C(Cl)C(F)=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	4277.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Encaleret GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Encaleret GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Encaleret GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Encaleret GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Encaleret GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Encaleret GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Encaleret GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Encaleret GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Encaleret GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Encaleret GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Encaleret GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Encaleret GC-MS (TBDMS_2_3) - 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 - Encaleret 10V, Positive-QTOF	splash10-03dr-0391480000-8a4c55546318d249d3ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encaleret 20V, Positive-QTOF	splash10-000l-0970000000-dc5839f66794a275701e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encaleret 40V, Positive-QTOF	splash10-0006-1920000000-a5288aa6b3301e9afdf3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encaleret 10V, Negative-QTOF	splash10-03di-0020190000-c8028c80a01e3cee11ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encaleret 20V, Negative-QTOF	splash10-0bt9-1190000000-7489927b6bab24c35a6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Encaleret 40V, Negative-QTOF	splash10-0006-1980000000-4b39630e3e4626563332	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

9652630

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11477802

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 Encaleret (HMDB0251787)

MOL for HMDB0251787 (Encaleret)

3D MOL for HMDB0251787 (Encaleret)

3D SDF for HMDB0251787 (Encaleret)

3D-SDF for HMDB0251787 (Encaleret)

PDB for HMDB0251787 (Encaleret)

3D PDB for HMDB0251787 (Encaleret)

SMILES for HMDB0251787 (Encaleret)

INCHI for HMDB0251787 (Encaleret)

Structure for HMDB0251787 (Encaleret)

3D Structure for HMDB0251787 (Encaleret)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra