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Showing metabocard for 7-Amino-4-(trifluoromethyl)coumarin (HMDB0250491)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:31:15 UTC
Update Date2021-09-26 23:01:58 UTC
HMDB IDHMDB0250491
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-Amino-4-(trifluoromethyl)coumarin
Description7-Amino-4-(trifluoromethyl)coumarin, also known as coumarin 151 or 7-ATFMC, 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-Amino-4-(trifluoromethyl)coumarin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-amino-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-Amino-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 HMDB0250491 (7-Amino-4-(trifluoromethyl)coumarin)


  Mrv1652309112109312D          

 16 17  0  0  0  0            999 V2000
   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   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
    2.8579   -0.0000    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
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3D MOL for HMDB0250491 (7-Amino-4-(trifluoromethyl)coumarin)

HMDB0250491
     RDKit          3D
7-Amino-4-(trifluoromethyl)coumarin
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.7997   -0.1479    0.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -0.1232    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -1.2744   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -1.2647   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.0801   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -0.0861   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -1.3386   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.0157   -0.3518 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322   -1.8352   -1.6312 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -2.2926    0.6206 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    1.1222    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    2.2251    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    3.3253    0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    2.2320    0.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.1033    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.0479    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -0.7152   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    0.3809    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -2.2362   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -2.1459   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    1.1479    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    1.9713    0.4866 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 15  5  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
 11 21  1  0
 16 22  1  0
M  END
Download

3D SDF for HMDB0250491 (7-Amino-4-(trifluoromethyl)coumarin)


  Mrv1652309112109312D          

 16 17  0  0  0  0            999 V2000
   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   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
    2.8579   -0.0000    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250491

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2

> <INCHI_KEY>
JBNOVHJXQSHGRL-UHFFFAOYSA-N

> <FORMULA>
C10H6F3NO2

> <MOLECULAR_WEIGHT>
229.158

> <EXACT_MASS>
229.035062926

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.247439139317386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.6182553586666666

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5845574947940975

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
51.4635

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coumarin 151

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250491 (7-Amino-4-(trifluoromethyl)coumarin)

HMDB0250491
     RDKit          3D
7-Amino-4-(trifluoromethyl)coumarin
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.7997   -0.1479    0.1161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -0.1232    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -1.2744   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -1.2647   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.0801   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7511   -0.0861   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -1.3386   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415   -1.0157   -0.3518 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322   -1.8352   -1.6312 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186   -2.2926    0.6206 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779    1.1222    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    2.2251    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    3.3253    0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    2.2320    0.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    1.1033    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    1.0479    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -0.7152   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502    0.3809    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -2.2362   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -2.1459   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    1.1479    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    1.9713    0.4866 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 15  5  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
 11 21  1  0
 16 22  1  0
M  END
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PDB for HMDB0250491 (7-Amino-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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   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  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0       2.667  -6.160   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       1.127  -4.620   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       4.207  -4.620   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    3   13                                                  
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0250491 (7-Amino-4-(trifluoromethyl)coumarin)

COMPND    HMDB0250491
HETATM    1  N1  UNL     1       3.800  -0.148   0.116  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.382  -0.123   0.067  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.670  -1.274  -0.194  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.299  -1.265  -0.244  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.358  -0.080  -0.029  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.751  -0.086  -0.083  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.476  -1.339  -0.365  1.00  0.00           C  
HETATM    8  F1  UNL     1      -3.841  -1.016  -0.352  1.00  0.00           F  
HETATM    9  F2  UNL     1      -2.232  -1.835  -1.631  1.00  0.00           F  
HETATM   10  F3  UNL     1      -2.319  -2.293   0.621  1.00  0.00           F  
HETATM   11  C7  UNL     1      -2.378   1.122   0.138  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.620   2.225   0.390  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.202   3.325   0.591  1.00  0.00           O  
HETATM   14  O2  UNL     1      -0.313   2.232   0.442  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.321   1.103   0.237  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.691   1.048   0.278  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.330  -0.715  -0.574  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.350   0.381   0.819  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.166  -2.236  -0.370  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.296  -2.146  -0.446  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.468   1.148   0.101  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.247   1.971   0.487  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3   16
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   15
CONECT    6    7   11   11
CONECT    7    8    9   10
CONECT   11   12   21
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   16
CONECT   16   22
END
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SMILES for HMDB0250491 (7-Amino-4-(trifluoromethyl)coumarin)

NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F
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INCHI for HMDB0250491 (7-Amino-4-(trifluoromethyl)coumarin)

InChI=1S/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Coumarin 151ChEBI
7-ATFMCMeSH
7-Amino-4-trifluoromethylcoumarinMeSH
ATFMC CPDMeSH
Chemical FormulaC10H6F3NO2
Average Molecular Weight229.158
Monoisotopic Molecular Weight229.035062926
IUPAC Name7-amino-4-(trifluoromethyl)-2H-chromen-2-one
Traditional Namecoumarin 151
CAS Registry NumberNot Available
SMILES
NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F
InChI Identifier
InChI=1S/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2
InChI KeyJBNOVHJXQSHGRL-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
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Organoheterocyclic compound
  • Oxacycle
  • Alkyl fluoride
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Alkyl halide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP2.3ALOGPS
logP1.62ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)2.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.46 m³·mol⁻¹ChemAxon
Polarizability18.25 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+149.53230932474
DeepCCS[M-H]-147.13730932474
DeepCCS[M-2H]-180.64830932474
DeepCCS[M+Na]+155.57530932474
AllCCS[M+H]+146.732859911
AllCCS[M+H-H2O]+142.632859911
AllCCS[M+NH4]+150.532859911
AllCCS[M+Na]+151.732859911
AllCCS[M-H]-141.332859911
AllCCS[M+Na-2H]-141.032859911
AllCCS[M+HCOO]-140.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Amino-4-(trifluoromethyl)coumarinNC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F2213.9Standard polar33892256
7-Amino-4-(trifluoromethyl)coumarinNC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F1923.2Standard non polar33892256
7-Amino-4-(trifluoromethyl)coumarinNC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F1788.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-Amino-4-(trifluoromethyl)coumarin,1TMS,isomer #1C[Si](C)(C)NC1=CC=C2C(C(F)(F)F)=CC(=O)OC2=C11888.1Semi standard non polar33892256
7-Amino-4-(trifluoromethyl)coumarin,1TMS,isomer #1C[Si](C)(C)NC1=CC=C2C(C(F)(F)F)=CC(=O)OC2=C11859.9Standard non polar33892256
7-Amino-4-(trifluoromethyl)coumarin,1TMS,isomer #1C[Si](C)(C)NC1=CC=C2C(C(F)(F)F)=CC(=O)OC2=C11934.4Standard polar33892256
7-Amino-4-(trifluoromethyl)coumarin,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C(C(F)(F)F)=CC(=O)OC2=C1)[Si](C)(C)C1899.6Semi standard non polar33892256
7-Amino-4-(trifluoromethyl)coumarin,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C(C(F)(F)F)=CC(=O)OC2=C1)[Si](C)(C)C1952.8Standard non polar33892256
7-Amino-4-(trifluoromethyl)coumarin,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C2C(C(F)(F)F)=CC(=O)OC2=C1)[Si](C)(C)C1834.4Standard polar33892256
7-Amino-4-(trifluoromethyl)coumarin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C(C(F)(F)F)=CC(=O)OC2=C12140.9Semi standard non polar33892256
7-Amino-4-(trifluoromethyl)coumarin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C(C(F)(F)F)=CC(=O)OC2=C12030.3Standard non polar33892256
7-Amino-4-(trifluoromethyl)coumarin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C(C(F)(F)F)=CC(=O)OC2=C12063.0Standard polar33892256
7-Amino-4-(trifluoromethyl)coumarin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C(C(F)(F)F)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C2340.6Semi standard non polar33892256
7-Amino-4-(trifluoromethyl)coumarin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C(C(F)(F)F)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C2325.7Standard non polar33892256
7-Amino-4-(trifluoromethyl)coumarin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C2C(C(F)(F)F)=CC(=O)OC2=C1)[Si](C)(C)C(C)(C)C2077.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Amino-4-(trifluoromethyl)coumarin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gy9-1490000000-d20b404763ce606b57cf2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Amino-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-Amino-4-(trifluoromethyl)coumarin 10V, Positive-QTOFsplash10-001i-0090000000-4d964ef77e401fd1b6662021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-(trifluoromethyl)coumarin 20V, Positive-QTOFsplash10-001i-0090000000-4d964ef77e401fd1b6662021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-(trifluoromethyl)coumarin 40V, Positive-QTOFsplash10-0w30-0590000000-889766a377c4c85921712021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-(trifluoromethyl)coumarin 10V, Negative-QTOFsplash10-004i-0090000000-f017225c21984ca282392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-(trifluoromethyl)coumarin 20V, Negative-QTOFsplash10-004i-0090000000-f017225c21984ca282392021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-(trifluoromethyl)coumarin 40V, Negative-QTOFsplash10-004i-0090000000-f017225c21984ca282392021-10-12Wishart 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 ID90930
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100641
PDB IDNot Available
ChEBI ID51772
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 ]