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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:14:46 UTC

Update Date

2021-09-26 22:56:48 UTC

HMDB ID

HMDB0247236

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one

Description

7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one, also known as 7-benzyloxy-4-trifluoromethylcoumarin or 7-BFC, belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on 7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-(benzyloxy)-4-(trifluoromethyl)-2h-chromen-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one 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

HMDB0247236
     RDKit          3D
7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one
 34 36  0  0  0  0  0  0  0  0999 V2000
   -2.0499   -3.4957   -1.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -2.3916   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -2.0735   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -0.8578    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460   -0.4130    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240    0.7292    0.3948 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010   -1.4281    0.7274 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219   -0.3274    2.2454 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.0158    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    1.2173    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    2.0303    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    1.6595   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    2.4720   -0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    2.1381   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    0.9183   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.4209    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325   -0.7017    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109   -1.3693    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.8722   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    0.2479   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.4311   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -0.3863   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.5662   -1.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823   -2.7585   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    1.5079    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711    2.9975    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    3.0177   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    1.9759   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    0.9510    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -1.0986    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006   -2.2561    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233   -1.3987   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929    0.6284   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    0.0676   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  2  0
 22 23  1  0
 23  2  1  0
 22  9  1  0
 20 15  1  0
  3 24  1  0
 10 25  1  0
 11 26  1  0
 14 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
M  END

  Mrv1652309112102152D          

 23 25  0  0  0  0            999 V2000
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247236

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C1=CC(=O)OC2=C1C=CC(OCC1=CC=CC=C1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H11F3O3/c18-17(19,20)14-9-16(21)23-15-8-12(6-7-13(14)15)22-10-11-4-2-1-3-5-11/h1-9H,10H2

> <INCHI_KEY>
WVKLERKKJXUPIK-UHFFFAOYSA-N

> <FORMULA>
C17H11F3O3

> <MOLECULAR_WEIGHT>
320.267

> <EXACT_MASS>
320.066028703

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.172407650142553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.013983164333333

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.877582128231144

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
77.83890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(benzyloxy)-4-(trifluoromethyl)chromen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247236
     RDKit          3D
7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one
 34 36  0  0  0  0  0  0  0  0999 V2000
   -2.0499   -3.4957   -1.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -2.3916   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -2.0735   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -0.8578    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460   -0.4130    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240    0.7292    0.3948 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010   -1.4281    0.7274 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219   -0.3274    2.2454 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.0158    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    1.2173    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    2.0303    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    1.6595   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    2.4720   -0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    2.1381   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    0.9183   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.4209    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325   -0.7017    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109   -1.3693    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.8722   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    0.2479   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.4311   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -0.3863   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.5662   -1.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823   -2.7585   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    1.5079    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711    2.9975    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    3.0177   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    1.9759   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    0.9510    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -1.0986    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006   -2.2561    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233   -1.3987   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929    0.6284   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    0.0676   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  2  0
 22 23  1  0
 23  2  1  0
 22  9  1  0
 20 15  1  0
  3 24  1  0
 10 25  1  0
 11 26  1  0
 14 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  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      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0       2.667   3.080   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       4.207   1.540   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       1.127   1.540   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11                                                       
CONECT   20   15   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0247236
HETATM    1  O1  UNL     1      -2.050  -3.496  -1.765  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.167  -2.392  -1.168  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.346  -2.073  -0.497  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.448  -0.858   0.148  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.646  -0.413   0.882  1.00  0.00           C  
HETATM    6  F1  UNL     1      -5.224   0.729   0.395  1.00  0.00           F  
HETATM    7  F2  UNL     1      -5.601  -1.428   0.727  1.00  0.00           F  
HETATM    8  F3  UNL     1      -4.422  -0.327   2.245  1.00  0.00           F  
HETATM    9  C5  UNL     1      -2.356  -0.016   0.088  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.360   1.217   0.701  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.262   2.030   0.625  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.112   1.659  -0.060  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.991   2.472  -0.140  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.173   2.138  -0.808  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.838   0.918  -0.233  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.493   0.421   1.021  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.133  -0.702   1.501  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.111  -1.369   0.797  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.449  -0.872  -0.445  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.816   0.248  -0.934  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.089   0.431  -0.678  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.200  -0.386  -0.599  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.152  -1.566  -1.203  1.00  0.00           O  
HETATM   24  H1  UNL     1      -4.182  -2.758  -0.471  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.269   1.508   1.244  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.271   2.997   1.108  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.864   3.018  -0.700  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.014   1.976  -1.904  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.723   0.951   1.567  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.870  -1.099   2.481  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.601  -2.256   1.202  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.223  -1.399  -1.005  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.093   0.628  -1.914  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.766   0.068  -1.239  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4    4   24
CONECT    4    5    9
CONECT    5    6    7    8
CONECT    9   10   10   22
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   21
CONECT   13   14
CONECT   14   15   27   28
CONECT   15   16   16   20
CONECT   16   17   29
CONECT   17   18   18   30
CONECT   18   19   31
CONECT   19   20   20   32
CONECT   20   33
CONECT   21   22   22   34
CONECT   22   23
END

HMDB0247236
     RDKit          3D
7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one
 34 36  0  0  0  0  0  0  0  0999 V2000
   -2.0499   -3.4957   -1.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -2.3916   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -2.0735   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -0.8578    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460   -0.4130    0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240    0.7292    0.3948 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010   -1.4281    0.7274 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219   -0.3274    2.2454 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.0158    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    1.2173    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    2.0303    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    1.6595   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    2.4720   -0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    2.1381   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    0.9183   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.4209    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325   -0.7017    1.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109   -1.3693    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.8722   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    0.2479   -0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.4311   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -0.3863   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.5662   -1.2030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823   -2.7585   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    1.5079    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711    2.9975    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8643    3.0177   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    1.9759   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    0.9510    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -1.0986    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6006   -2.2561    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2233   -1.3987   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929    0.6284   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    0.0676   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  2  0
 22 23  1  0
 23  2  1  0
 22  9  1  0
 20 15  1  0
  3 24  1  0
 10 25  1  0
 11 26  1  0
 14 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 19 32  1  0
 20 33  1  0
 21 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Benzyloxy-4-trifluoromethylcoumarin	HMDB
7-BFC	HMDB

Chemical Formula

C₁₇H₁₁F₃O₃

Average Molecular Weight

320.267

Monoisotopic Molecular Weight

320.066028703

IUPAC Name

7-(benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one

Traditional Name

7-(benzyloxy)-4-(trifluoromethyl)chromen-2-one

CAS Registry Number

Not Available

SMILES

FC(F)(F)C1=CC(=O)OC2=C1C=CC(OCC1=CC=CC=C1)=C2

InChI Identifier

InChI=1S/C17H11F3O3/c18-17(19,20)14-9-16(21)23-15-8-12(6-7-13(14)15)22-10-11-4-2-1-3-5-11/h1-9H,10H2

InChI Key

WVKLERKKJXUPIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Alkyl halide
Alkyl fluoride
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organofluoride
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.48	ALOGPS
logP	4.01	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.84 m³·mol⁻¹	ChemAxon
Polarizability	29.17 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]+	166.43	30932474
DeepCCS	[M-H]-	164.072	30932474
DeepCCS	[M-2H]-	197.523	30932474
DeepCCS	[M+Na]+	172.75	30932474
AllCCS	[M+H]+	169.7	32859911
AllCCS	[M+H-H2O]+	166.2	32859911
AllCCS	[M+NH4]+	172.8	32859911
AllCCS	[M+Na]+	173.7	32859911
AllCCS	[M-H]-	167.5	32859911
AllCCS	[M+Na-2H]-	166.2	32859911
AllCCS	[M+HCOO]-	164.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one	FC(F)(F)C1=CC(=O)OC2=C1C=CC(OCC1=CC=CC=C1)=C2	2767.7	Standard polar	33892256
7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one	FC(F)(F)C1=CC(=O)OC2=C1C=CC(OCC1=CC=CC=C1)=C2	2370.5	Standard non polar	33892256
7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one	FC(F)(F)C1=CC(=O)OC2=C1C=CC(OCC1=CC=CC=C1)=C2	2274.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9132000000-3d8be7ca536942e13a34	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one 10V, Positive-QTOF	splash10-00di-0009000000-2f008a1b9e89c58822c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one 20V, Positive-QTOF	splash10-00di-0009000000-dcc40f110b48be106c89	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one 40V, Positive-QTOF	splash10-0002-1790000000-30173c6ccb2685cfeb17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one 10V, Negative-QTOF	splash10-014i-0009000000-6d1aad1dd8b876069785	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one 20V, Negative-QTOF	splash10-014i-0009000000-6d1aad1dd8b876069785	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one 40V, Negative-QTOF	splash10-01t9-1391000000-7db16cf33060ae892c68	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

741653

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

848780

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 7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one (HMDB0247236)

MOL for HMDB0247236 (7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one)

3D MOL for HMDB0247236 (7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one)

3D SDF for HMDB0247236 (7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one)

3D-SDF for HMDB0247236 (7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one)

PDB for HMDB0247236 (7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one)

3D PDB for HMDB0247236 (7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one)

SMILES for HMDB0247236 (7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one)

INCHI for HMDB0247236 (7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one)

Structure for HMDB0247236 (7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one)

3D Structure for HMDB0247236 (7-(Benzyloxy)-4-(trifluoromethyl)-2H-chromen-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra