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Showing metabocard for 7-Methoxy-4-(trifluoromethyl)coumarin (HMDB0247269)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:16:36 UTC
Update Date2021-09-26 22:56:51 UTC
HMDB IDHMDB0247269
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-Methoxy-4-(trifluoromethyl)coumarin
Description7-Methoxy-4-(trifluoromethyl)coumarin 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 a significant number of articles have been published on 7-Methoxy-4-(trifluoromethyl)coumarin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-methoxy-4-(trifluoromethyl)coumarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Methoxy-4-(trifluoromethyl)coumarin 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247269 (7-Methoxy-4-(trifluoromethyl)coumarin)


  Mrv1652309112102162D          

 17 18  0  0  0  0            999 V2000
   -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  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  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
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
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3D MOL for HMDB0247269 (7-Methoxy-4-(trifluoromethyl)coumarin)

HMDB0247269
     RDKit          3D
7-Methoxy-4-(trifluoromethyl)coumarin
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.1548    0.2627    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -0.7449   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -0.5213   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -1.5162   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -1.3064   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -0.0664   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510    0.2072   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -0.8594   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779   -0.3436   -0.3375 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -1.9622    0.3620 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -1.2037   -1.8037 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    1.4415    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716    2.3902    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    3.5344    1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    2.1201    0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    0.9557    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    0.7076    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    0.6665    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    1.0636   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794   -0.1070    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734   -2.4806   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -2.0823   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    1.6773    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    1.5207    0.5661 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  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 16  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
 12 23  1  0
 17 24  1  0
M  END
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3D SDF for HMDB0247269 (7-Methoxy-4-(trifluoromethyl)coumarin)


  Mrv1652309112102162D          

 17 18  0  0  0  0            999 V2000
   -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  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  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
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247269

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H7F3O3/c1-16-6-2-3-7-8(11(12,13)14)5-10(15)17-9(7)4-6/h2-5H,1H3

> <INCHI_KEY>
HAZHUELNIGDYQH-UHFFFAOYSA-N

> <FORMULA>
C11H7F3O3

> <MOLECULAR_WEIGHT>
244.169

> <EXACT_MASS>
244.034728574

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.823097105013368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.2895100469999994

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.839853922281425

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
53.2263

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0247269 (7-Methoxy-4-(trifluoromethyl)coumarin)

HMDB0247269
     RDKit          3D
7-Methoxy-4-(trifluoromethyl)coumarin
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.1548    0.2627    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -0.7449   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -0.5213   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -1.5162   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -1.3064   -0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -0.0664   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510    0.2072   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -0.8594   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779   -0.3436   -0.3375 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -1.9622    0.3620 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -1.2037   -1.8037 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    1.4415    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716    2.3902    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    3.5344    1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    2.1201    0.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    0.9557    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    0.7076    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    0.6665    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    1.0636   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794   -0.1070    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734   -2.4806   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -2.0823   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6402    1.6773    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556    1.5207    0.5661 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  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 16  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
 12 23  1  0
 17 24  1  0
M  END
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PDB for HMDB0247269 (7-Methoxy-4-(trifluoromethyl)coumarin)

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      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0       2.667   3.080   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       4.207   1.540   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       1.127   1.540   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    5                                                       
CONECT   14    9   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0247269 (7-Methoxy-4-(trifluoromethyl)coumarin)

COMPND    HMDB0247269
HETATM    1  C1  UNL     1       4.155   0.263   0.217  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.238  -0.745  -0.168  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.878  -0.521  -0.146  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.009  -1.516  -0.524  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.365  -1.306  -0.507  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.801  -0.066  -0.097  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.151   0.207  -0.057  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.104  -0.859  -0.464  1.00  0.00           C  
HETATM    9  F1  UNL     1      -4.378  -0.344  -0.337  1.00  0.00           F  
HETATM   10  F2  UNL     1      -3.037  -1.962   0.362  1.00  0.00           F  
HETATM   11  F3  UNL     1      -2.948  -1.204  -1.804  1.00  0.00           F  
HETATM   12  C8  UNL     1      -2.597   1.442   0.351  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.672   2.390   0.716  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.096   3.534   1.093  1.00  0.00           O  
HETATM   15  O3  UNL     1      -0.406   2.120   0.674  1.00  0.00           O  
HETATM   16  C10 UNL     1       0.040   0.956   0.290  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.412   0.708   0.260  1.00  0.00           C  
HETATM   18  H1  UNL     1       3.814   0.667   1.192  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.107   1.064  -0.578  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.179  -0.107   0.220  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.373  -2.481  -0.843  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.065  -2.082  -0.804  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.640   1.677   0.390  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.056   1.521   0.566  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5   21
CONECT    5    6    6   22
CONECT    6    7   16
CONECT    7    8   12   12
CONECT    8    9   10   11
CONECT   12   13   23
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   17
CONECT   17   24
END
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SMILES for HMDB0247269 (7-Methoxy-4-(trifluoromethyl)coumarin)

COC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F
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INCHI for HMDB0247269 (7-Methoxy-4-(trifluoromethyl)coumarin)

InChI=1S/C11H7F3O3/c1-16-6-2-3-7-8(11(12,13)14)5-10(15)17-9(7)4-6/h2-5H,1H3
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Synonyms
ValueSource
7-Methoxy-4-trifluoromethylcoumarinHMDB
Chemical FormulaC11H7F3O3
Average Molecular Weight244.169
Monoisotopic Molecular Weight244.034728574
IUPAC Name7-methoxy-4-(trifluoromethyl)-2H-chromen-2-one
Traditional Name7-methoxy-4-(trifluoromethyl)chromen-2-one
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F
InChI Identifier
InChI=1S/C11H7F3O3/c1-16-6-2-3-7-8(11(12,13)14)5-10(15)17-9(7)4-6/h2-5H,1H3
InChI KeyHAZHUELNIGDYQH-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).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.79ALOGPS
logP2.29ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.23 m³·mol⁻¹ChemAxon
Polarizability19.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+153.86130932474
DeepCCS[M-H]-151.50330932474
DeepCCS[M-2H]-184.61230932474
DeepCCS[M+Na]+159.95530932474
AllCCS[M+H]+149.732859911
AllCCS[M+H-H2O]+145.732859911
AllCCS[M+NH4]+153.532859911
AllCCS[M+Na]+154.632859911
AllCCS[M-H]-146.032859911
AllCCS[M+Na-2H]-145.532859911
AllCCS[M+HCOO]-145.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202214.3678 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.79 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1936.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid500.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid191.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid316.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid225.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid597.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid548.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)112.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1159.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid444.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1316.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid394.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid399.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate420.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA305.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water28.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Methoxy-4-(trifluoromethyl)coumarinCOC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F2004.0Standard polar33892256
7-Methoxy-4-(trifluoromethyl)coumarinCOC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F1716.8Standard non polar33892256
7-Methoxy-4-(trifluoromethyl)coumarinCOC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F1561.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methoxy-4-(trifluoromethyl)coumarin GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-1690000000-638ebed8e258211137292021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methoxy-4-(trifluoromethyl)coumarin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-4-(trifluoromethyl)coumarin 10V, Positive-QTOFsplash10-0002-0090000000-4c599f8a7fff28785f2f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-4-(trifluoromethyl)coumarin 20V, Positive-QTOFsplash10-0002-0090000000-4c599f8a7fff28785f2f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-4-(trifluoromethyl)coumarin 40V, Positive-QTOFsplash10-00fs-0910000000-e09cf5d82749bcf558412021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-4-(trifluoromethyl)coumarin 10V, Negative-QTOFsplash10-0006-0090000000-acfb9e2b82bda174dca12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-4-(trifluoromethyl)coumarin 20V, Negative-QTOFsplash10-0006-0090000000-acfb9e2b82bda174dca12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-4-(trifluoromethyl)coumarin 40V, Negative-QTOFsplash10-022l-1950000000-15306ae9de6bae8e83622021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID600007
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound688586
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]