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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:18:08 UTC

Update Date

2021-09-26 23:04:58 UTC

HMDB ID

HMDB0252414

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flurtamone

Description

5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3(2H)-one belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3(2H)-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Flurtamone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flurtamone 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

HMDB0252414
     RDKit          3D
Flurtamone
 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.6441   -3.9924   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -2.6312   -0.7766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -1.5755   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -0.3964    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    0.3617   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.6515   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    2.5500   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    2.1591   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    0.9046    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535    0.5145    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1373    1.6471    0.9008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588    0.1398    2.1785 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563   -0.4829    0.0695 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    0.0244    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    0.2472    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    1.3266    1.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -0.6672    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.0186    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    0.6659   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    1.3507   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    1.3846   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    0.7245    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882    0.0603    1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -1.7333    0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -4.1757   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -4.7447   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -3.8889    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -2.4806   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    1.9300   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    3.5358   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393    2.8803   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -0.9602    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -1.1092    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    0.6677   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    1.9215   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    1.9242   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949    0.7502    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -0.5024    2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24  3  1  0
 14  5  1  0
 23 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 14 32  1  0
 17 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
M  END


  Mrv1572004251604432D          

 24 26  0  0  0  0            999 V2000
    3.3130   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271   -1.6927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -1.7538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7661   -0.5276    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22  1  1  0  0  0  0
 22 17  1  0  0  0  0
 23 15  2  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252414

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3

> <INCHI_KEY>
NYRMIJKDBAQCHC-UHFFFAOYSA-N

> <FORMULA>
C18H14F3NO2

> <MOLECULAR_WEIGHT>
333.31

> <EXACT_MASS>
333.097663184

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.347927466668075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydrofuran-3-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.642163488333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.385416787632266

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9475967069783735

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
93.50660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252414
     RDKit          3D
Flurtamone
 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.6441   -3.9924   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -2.6312   -0.7766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -1.5755   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -0.3964    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    0.3617   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.6515   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    2.5500   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    2.1591   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    0.9046    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535    0.5145    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1373    1.6471    0.9008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588    0.1398    2.1785 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563   -0.4829    0.0695 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    0.0244    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    0.2472    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    1.3266    1.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -0.6672    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.0186    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    0.6659   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    1.3507   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    1.3846   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    0.7245    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882    0.0603    1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -1.7333    0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -4.1757   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -4.7447   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -3.8889    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -2.4806   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    1.9300   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    3.5358   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393    2.8803   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -0.9602    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -1.1092    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    0.6677   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    1.9215   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    1.9242   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949    0.7502    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -0.5024    2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24  3  1  0
 14  5  1  0
 23 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 14 32  1  0
 17 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
M  END

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0       6.184  -5.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.504   0.407   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.184  -1.099   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.640   1.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.631   1.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.281  -1.575   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.105   0.962   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.166   0.962   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.775   0.407   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.990  -1.575   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.425  -0.544   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.846  -0.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.455  -1.099   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.381  -1.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.890  -1.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.906  -2.485   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.600  -2.129   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0      12.744  -3.160   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0      10.569  -3.274   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0      12.630  -0.985   0.000  0.00  0.00           F+0
HETATM   22  N   UNK     0       6.811  -3.731   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       5.136   1.425   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.366  -2.485   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8    9                                                       
CONECT    6    3   11                                                       
CONECT    7    4   11                                                       
CONECT    8    5   12                                                       
CONECT    9    5   13                                                       
CONECT   10   12   13                                                       
CONECT   11    6    7   16                                                  
CONECT   12    8   10   14                                                  
CONECT   13    9   10   18                                                  
CONECT   14   12   15   17                                                  
CONECT   15   14   16   23                                                  
CONECT   16   11   15   24                                                  
CONECT   17   14   22   24                                                  
CONECT   18   13   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    1   17                                                       
CONECT   23   15                                                            
CONECT   24   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0252414
HETATM    1  C1  UNL     1      -0.644  -3.992  -0.209  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.811  -2.631  -0.777  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.062  -1.575  -0.124  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.444  -0.396   0.175  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.684   0.362  -0.008  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.550   1.652  -0.543  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.568   2.550  -0.650  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.832   2.159  -0.198  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.018   0.905   0.335  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.353   0.515   0.842  1.00  0.00           C  
HETATM   11  F1  UNL     1      -6.137   1.647   0.901  1.00  0.00           F  
HETATM   12  F2  UNL     1      -5.159   0.140   2.179  1.00  0.00           F  
HETATM   13  F3  UNL     1      -5.856  -0.483   0.069  1.00  0.00           F  
HETATM   14  C10 UNL     1      -2.925   0.024   0.413  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.616   0.247   1.049  1.00  0.00           C  
HETATM   16  O1  UNL     1       0.479   1.327   1.662  1.00  0.00           O  
HETATM   17  C12 UNL     1       1.756  -0.667   1.000  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.021   0.019   0.574  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.201   0.666  -0.598  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.406   1.351  -0.887  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.412   1.385  -0.003  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.268   0.725   1.202  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.088   0.060   1.460  1.00  0.00           C  
HETATM   24  O2  UNL     1       1.293  -1.733   0.251  1.00  0.00           O  
HETATM   25  H1  UNL     1       0.456  -4.176  -0.100  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.135  -4.745  -0.819  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.018  -3.889   0.833  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.423  -2.481  -1.584  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.554   1.930  -0.909  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.478   3.536  -1.080  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.639   2.880  -0.308  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.082  -0.960   0.849  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.967  -1.109   2.053  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.418   0.668  -1.340  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.509   1.922  -1.828  1.00  0.00           H  
HETATM   36  H12 UNL     1       6.357   1.924  -0.173  1.00  0.00           H  
HETATM   37  H13 UNL     1       6.095   0.750   1.892  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.032  -0.502   2.422  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28
CONECT    3    4    4   24
CONECT    4    5   15
CONECT    5    6    6   14
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   31
CONECT    9   10   14   14
CONECT   10   11   12   13
CONECT   14   32
CONECT   15   16   16   17
CONECT   17   18   24   33
CONECT   18   19   19   23
CONECT   19   20   34
CONECT   20   21   21   35
CONECT   21   22   36
CONECT   22   23   23   37
CONECT   23   38
END

HMDB0252414
     RDKit          3D
Flurtamone
 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.6441   -3.9924   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -2.6312   -0.7766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -1.5755   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -0.3964    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    0.3617   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.6515   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    2.5500   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    2.1591   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177    0.9046    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3535    0.5145    0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1373    1.6471    0.9008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588    0.1398    2.1785 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563   -0.4829    0.0695 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    0.0244    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    0.2472    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    1.3266    1.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -0.6672    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.0186    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    0.6659   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    1.3507   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    1.3846   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    0.7245    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882    0.0603    1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -1.7333    0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -4.1757   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -4.7447   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -3.8889    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -2.4806   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540    1.9300   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    3.5358   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393    2.8803   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -0.9602    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -1.1092    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    0.6677   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    1.9215   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    1.9242   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949    0.7502    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -0.5024    2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24  3  1  0
 14  5  1  0
 23 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
 14 32  1  0
 17 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₁₄F₃NO₂

Average Molecular Weight

333.31

Monoisotopic Molecular Weight

333.097663184

IUPAC Name

5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]-2,3-dihydrofuran-3-one

Traditional Name

5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]-2H-furan-3-one

CAS Registry Number

Not Available

SMILES

CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3

InChI Key

NYRMIJKDBAQCHC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
3-furanone
Dihydrofuran
Vinylogous amide
Vinylogous ester
Ketene acetal or derivatives
Ketone
Cyclic ketone
Secondary aliphatic amine
Secondary amine
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl fluoride
Carbonyl group
Alkyl halide
Hydrocarbon derivative
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.7	ALOGPS
logP	4.64	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	15.39	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.33 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93.51 m³·mol⁻¹	ChemAxon
Polarizability	31.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.296	30932474
DeepCCS	[M-H]-	174.938	30932474
DeepCCS	[M-2H]-	209.064	30932474
DeepCCS	[M+Na]+	184.257	30932474
AllCCS	[M+H]+	177.5	32859911
AllCCS	[M+H-H2O]+	174.0	32859911
AllCCS	[M+NH4]+	180.7	32859911
AllCCS	[M+Na]+	181.6	32859911
AllCCS	[M-H]-	175.7	32859911
AllCCS	[M+Na-2H]-	175.0	32859911
AllCCS	[M+HCOO]-	174.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flurtamone	CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F	2920.1	Standard polar	33892256
Flurtamone	CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F	2402.4	Standard non polar	33892256
Flurtamone	CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC(=CC=C1)C(F)(F)F	2293.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Flurtamone,1TMS,isomer #1	CNC1=C(C2=CC=CC(C(F)(F)F)=C2)C(O[Si](C)(C)C)=C(C2=CC=CC=C2)O1	2274.5	Semi standard non polar	33892256
Flurtamone,1TMS,isomer #1	CNC1=C(C2=CC=CC(C(F)(F)F)=C2)C(O[Si](C)(C)C)=C(C2=CC=CC=C2)O1	2381.0	Standard non polar	33892256
Flurtamone,1TMS,isomer #1	CNC1=C(C2=CC=CC(C(F)(F)F)=C2)C(O[Si](C)(C)C)=C(C2=CC=CC=C2)O1	2601.2	Standard polar	33892256
Flurtamone,1TMS,isomer #2	CN(C1=C(C2=CC=CC(C(F)(F)F)=C2)C(=O)C(C2=CC=CC=C2)O1)[Si](C)(C)C	2298.7	Semi standard non polar	33892256
Flurtamone,1TMS,isomer #2	CN(C1=C(C2=CC=CC(C(F)(F)F)=C2)C(=O)C(C2=CC=CC=C2)O1)[Si](C)(C)C	2250.6	Standard non polar	33892256
Flurtamone,1TMS,isomer #2	CN(C1=C(C2=CC=CC(C(F)(F)F)=C2)C(=O)C(C2=CC=CC=C2)O1)[Si](C)(C)C	2562.6	Standard polar	33892256
Flurtamone,2TMS,isomer #1	CN(C1=C(C2=CC=CC(C(F)(F)F)=C2)C(O[Si](C)(C)C)=C(C2=CC=CC=C2)O1)[Si](C)(C)C	2313.8	Semi standard non polar	33892256
Flurtamone,2TMS,isomer #1	CN(C1=C(C2=CC=CC(C(F)(F)F)=C2)C(O[Si](C)(C)C)=C(C2=CC=CC=C2)O1)[Si](C)(C)C	2419.9	Standard non polar	33892256
Flurtamone,2TMS,isomer #1	CN(C1=C(C2=CC=CC(C(F)(F)F)=C2)C(O[Si](C)(C)C)=C(C2=CC=CC=C2)O1)[Si](C)(C)C	2533.4	Standard polar	33892256
Flurtamone,1TBDMS,isomer #1	CNC1=C(C2=CC=CC(C(F)(F)F)=C2)C(O[Si](C)(C)C(C)(C)C)=C(C2=CC=CC=C2)O1	2508.0	Semi standard non polar	33892256
Flurtamone,1TBDMS,isomer #1	CNC1=C(C2=CC=CC(C(F)(F)F)=C2)C(O[Si](C)(C)C(C)(C)C)=C(C2=CC=CC=C2)O1	2574.2	Standard non polar	33892256
Flurtamone,1TBDMS,isomer #1	CNC1=C(C2=CC=CC(C(F)(F)F)=C2)C(O[Si](C)(C)C(C)(C)C)=C(C2=CC=CC=C2)O1	2729.7	Standard polar	33892256
Flurtamone,1TBDMS,isomer #2	CN(C1=C(C2=CC=CC(C(F)(F)F)=C2)C(=O)C(C2=CC=CC=C2)O1)[Si](C)(C)C(C)(C)C	2508.9	Semi standard non polar	33892256
Flurtamone,1TBDMS,isomer #2	CN(C1=C(C2=CC=CC(C(F)(F)F)=C2)C(=O)C(C2=CC=CC=C2)O1)[Si](C)(C)C(C)(C)C	2478.7	Standard non polar	33892256
Flurtamone,1TBDMS,isomer #2	CN(C1=C(C2=CC=CC(C(F)(F)F)=C2)C(=O)C(C2=CC=CC=C2)O1)[Si](C)(C)C(C)(C)C	2677.2	Standard polar	33892256
Flurtamone,2TBDMS,isomer #1	CN(C1=C(C2=CC=CC(C(F)(F)F)=C2)C(O[Si](C)(C)C(C)(C)C)=C(C2=CC=CC=C2)O1)[Si](C)(C)C(C)(C)C	2730.8	Semi standard non polar	33892256
Flurtamone,2TBDMS,isomer #1	CN(C1=C(C2=CC=CC(C(F)(F)F)=C2)C(O[Si](C)(C)C(C)(C)C)=C(C2=CC=CC=C2)O1)[Si](C)(C)C(C)(C)C	2791.8	Standard non polar	33892256
Flurtamone,2TBDMS,isomer #1	CN(C1=C(C2=CC=CC(C(F)(F)F)=C2)C(O[Si](C)(C)C(C)(C)C)=C(C2=CC=CC=C2)O1)[Si](C)(C)C(C)(C)C	2766.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flurtamone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-4933000000-d7054306301411462c4f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flurtamone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 35V, Positive-QTOF	splash10-001i-0259000000-457f60db952338844b67	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 50V, Positive-QTOF	splash10-004i-0980000000-cece9da8ee969227c1fa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 45V, Negative-QTOF	splash10-001j-0449000000-f2a199f98e732f7f43cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 10V, Positive-QTOF	splash10-001i-0009000000-7d2fe5552826042221bf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 15V, Positive-QTOF	splash10-001i-0009000000-b666188d03ebe9cb238c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 75V, Positive-QTOF	splash10-004i-1960000000-b3846d679911831edc44	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 10V, Positive-QTOF	splash10-001i-0009000000-6653dac6d2b28083ff2b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 20V, Positive-QTOF	splash10-001i-0039000000-dc08e3917aa5944049f7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 40V, Positive-QTOF	splash10-002b-0290000000-216d45d8df573187e47a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 30V, Positive-QTOF	splash10-0002-0093000000-dfac5834d8d93be4477d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 20V, Negative-QTOF	splash10-001i-0009000000-86f6144f8cc1baede5be	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 30V, Negative-QTOF	splash10-001j-0649000000-2edf30ed3a1d7ce1be00	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 35V, Negative-QTOF	splash10-001i-0109000000-22b3a89cbe53aeff1780	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 10V, Negative-QTOF	splash10-001i-0009000000-540dc0582b9250a09152	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 50V, Positive-QTOF	splash10-004i-0980000000-f01a4c17fb1174f1b0e2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 55V, Negative-QTOF	splash10-0002-0192000000-009468cb3ae5aee43bcc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 90V, Negative-QTOF	splash10-0019-0900000000-305b10ed2cb90bb200aa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 40V, Negative-QTOF	splash10-001a-0921000000-327316e8c0709ef17767	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flurtamone 75V, Negative-QTOF	splash10-0019-0900000000-cd97e2b2517202bcba90	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurtamone 10V, Positive-QTOF	splash10-053r-0409000000-ff3297a5f33e7bfc1988	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurtamone 20V, Positive-QTOF	splash10-00lr-1529000000-5a07cc80b9eed182546c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurtamone 40V, Positive-QTOF	splash10-0a4i-9810000000-8b992ad23885fd530666	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurtamone 10V, Negative-QTOF	splash10-001i-0009000000-438ac297dcdb38bc6fea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurtamone 20V, Negative-QTOF	splash10-001i-1229000000-5b3504c7cb9a2fe47129	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flurtamone 40V, Negative-QTOF	splash10-0002-3911000000-4c6af75b357d01b51a4d	2016-08-03	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91755

PDB ID

Not Available

ChEBI ID

138738

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 Flurtamone (HMDB0252414)

MOL for HMDB0252414 (Flurtamone)

3D MOL for HMDB0252414 (Flurtamone)

3D SDF for HMDB0252414 (Flurtamone)

3D-SDF for HMDB0252414 (Flurtamone)

PDB for HMDB0252414 (Flurtamone)

3D PDB for HMDB0252414 (Flurtamone)

SMILES for HMDB0252414 (Flurtamone)

INCHI for HMDB0252414 (Flurtamone)

Structure for HMDB0252414 (Flurtamone)

3D Structure for HMDB0252414 (Flurtamone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra