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Showing metabocard for 3-Fluoromethcathinone (HMDB0245872)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:55:16 UTC
Update Date2021-09-26 22:54:35 UTC
HMDB IDHMDB0245872
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Fluoromethcathinone
Description3-Fluoromethcathinone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review a significant number of articles have been published on 3-Fluoromethcathinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-fluoromethcathinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Fluoromethcathinone 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 HMDB0245872 (3-Fluoromethcathinone)

  Mrv1652309112100552D          

 13 13  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    0.8250    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
    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   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
  3  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for HMDB0245872 (3-Fluoromethcathinone)

HMDB0245872
     RDKit          3D
3-Fluoromethcathinone
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.2775   -0.5388    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -0.1984   -0.7040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    0.2793   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926    1.5826    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -0.6986   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -1.7851    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -0.4614   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -1.4014    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -1.2150    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584   -0.0440    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162    0.9126   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716    2.0697   -0.9581 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    0.7078   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094   -0.1049    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -0.1275    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -1.6535    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -0.8868   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    0.4990   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    1.7203    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    1.5013    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    2.4641   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -2.3193    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -1.9452    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    0.1736    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.4695   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
M  END
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3D SDF for HMDB0245872 (3-Fluoromethcathinone)

  Mrv1652309112100552D          

 13 13  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    0.8250    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
    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   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
  3  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245872

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(C)C(=O)C1=CC(F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FNO/c1-7(12-2)10(13)8-4-3-5-9(11)6-8/h3-7,12H,1-2H3

> <INCHI_KEY>
PQIBROLLUQSNQI-UHFFFAOYSA-N

> <FORMULA>
C10H12FNO

> <MOLECULAR_WEIGHT>
181.21

> <EXACT_MASS>
181.090292173

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.29329834907074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-fluorophenyl)-2-(methylamino)propan-1-one

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.7508100643333337

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.276638465027094

> <JCHEM_PKA_STRONGEST_BASIC>
7.924568630312556

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
49.3054

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-fluorophenyl)-2-(methylamino)propan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245872 (3-Fluoromethcathinone)

HMDB0245872
     RDKit          3D
3-Fluoromethcathinone
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.2775   -0.5388    0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -0.1984   -0.7040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    0.2793   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926    1.5826    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -0.6986   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -1.7851    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -0.4614   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483   -1.4014    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -1.2150    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584   -0.0440    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162    0.9126   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716    2.0697   -0.9581 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    0.7078   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094   -0.1049    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -0.1275    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -1.6535    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -0.8868   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    0.4990   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    1.7203    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    1.5013    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    2.4641   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -2.3193    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -1.9452    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197    0.1736    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.4695   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
M  END
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PDB for HMDB0245872 (3-Fluoromethcathinone)

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   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0       4.001  -0.770   0.000  0.00  0.00           F+0
HETATM   12  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    7                                                            
CONECT   12    2   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0245872 (3-Fluoromethcathinone)

COMPND    HMDB0245872
HETATM    1  C1  UNL     1      -3.277  -0.539   0.582  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.764  -0.198  -0.704  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.412   0.279  -0.727  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.393   1.583   0.082  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.452  -0.699  -0.166  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.902  -1.785   0.267  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.981  -0.461  -0.093  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.848  -1.401   0.452  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.210  -1.215   0.536  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.758  -0.044   0.061  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.916   0.913  -0.490  1.00  0.00           C  
HETATM   12  F1  UNL     1       3.472   2.070  -0.958  1.00  0.00           F  
HETATM   13  C10 UNL     1       1.558   0.708  -0.565  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.309  -0.105   0.694  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.678  -0.127   1.415  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.316  -1.654   0.634  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.994  -0.887  -1.422  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.142   0.499  -1.783  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.344   1.720   0.634  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.596   1.501   0.870  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.199   2.464  -0.586  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.396  -2.319   0.822  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.884  -1.945   0.961  1.00  0.00           H  
HETATM   24  H11 UNL     1       4.820   0.174   0.094  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.935   1.470  -0.998  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17
CONECT    3    4    5   18
CONECT    4   19   20   21
CONECT    5    6    6    7
CONECT    7    8    8   13
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11   24
CONECT   11   12   13   13
CONECT   13   25
END
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SMILES for HMDB0245872 (3-Fluoromethcathinone)

CNC(C)C(=O)C1=CC(F)=CC=C1
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INCHI for HMDB0245872 (3-Fluoromethcathinone)

InChI=1S/C10H12FNO/c1-7(12-2)10(13)8-4-3-5-9(11)6-8/h3-7,12H,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H12FNO
Average Molecular Weight181.21
Monoisotopic Molecular Weight181.090292173
IUPAC Name1-(3-fluorophenyl)-2-(methylamino)propan-1-one
Traditional Name1-(3-fluorophenyl)-2-(methylamino)propan-1-one
CAS Registry NumberNot Available
SMILES
CNC(C)C(=O)C1=CC(F)=CC=C1
InChI Identifier
InChI=1S/C10H12FNO/c1-7(12-2)10(13)8-4-3-5-9(11)6-8/h3-7,12H,1-2H3
InChI KeyPQIBROLLUQSNQI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Phenylpropane
  • Benzoyl
  • Aryl alkyl ketone
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Alpha-aminoketone
  • Secondary aliphatic amine
  • Secondary amine
  • Organofluoride
  • Organohalogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
Predicted Chromatographic Properties
Spectra
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 ID24958236
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Fluoromethcathinone
METLIN IDNot Available
PubChem Compound53415330
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 ]