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Showing metabocard for Clephedrone (HMDB0250318)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:19:21 UTC
Update Date2021-09-26 23:01:43 UTC
HMDB IDHMDB0250318
Secondary Accession NumbersNone
Metabolite Identification
Common NameClephedrone
DescriptionClephedrone 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 Clephedrone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clephedrone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clephedrone 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 HMDB0250318 (Clephedrone)


  Mrv1652309112109192D          

 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
    0.7145   -1.2375    0.0000 Cl  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
  8 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 HMDB0250318 (Clephedrone)

HMDB0250318
     RDKit          3D
Clephedrone
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.2617    0.7526    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -0.0939   -0.8148 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.5756   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -1.4324    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    0.5500   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    1.7114   -0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    0.4002   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   -0.8273   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -0.9026    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480    0.2204    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4803    0.0936    0.3767 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    1.4491   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    1.5338   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670    0.5548    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    0.5951    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    1.8465   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -0.9263   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -1.2190   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -1.4285    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -1.1082    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -2.5043    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -1.7338   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -1.8558    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    2.3608    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    2.5392   -0.3566 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
 10 12  1  0
 12 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
 12 24  1  0
 13 25  1  0
M  END
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3D SDF for HMDB0250318 (Clephedrone)


  Mrv1652309112109192D          

 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
    0.7145   -1.2375    0.0000 Cl  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
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250318

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO/c1-7(12-2)10(13)8-3-5-9(11)6-4-8/h3-7,12H,1-2H3

> <INCHI_KEY>
UEJBEYOXRNGPEI-UHFFFAOYSA-N

> <FORMULA>
C10H12ClNO

> <MOLECULAR_WEIGHT>
197.66

> <EXACT_MASS>
197.0607417

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.530782715997184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-2-(methylamino)propan-1-one

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.212152804333334

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.474103303475317

> <JCHEM_PKA_STRONGEST_BASIC>
7.985911830245372

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
53.8938

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-chlorophenyl)-2-(methylamino)propan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250318 (Clephedrone)

HMDB0250318
     RDKit          3D
Clephedrone
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.2617    0.7526    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -0.0939   -0.8148 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.5756   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -1.4324    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    0.5500   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011    1.7114   -0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    0.4002   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904   -0.8273   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -0.9026    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480    0.2204    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4803    0.0936    0.3767 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    1.4491   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    1.5338   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670    0.5548    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    0.5951    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    1.8465   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -0.9263   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -1.2190   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -1.4285    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -1.1082    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -2.5043    0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -1.7338   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -1.8558    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    2.3608    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    2.5392   -0.3566 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
 10 12  1  0
 12 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
 12 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0250318 (Clephedrone)

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 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+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                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8                                                            
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 HMDB0250318 (Clephedrone)

COMPND    HMDB0250318
HETATM    1  C1  UNL     1       3.262   0.753   0.204  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.734  -0.094  -0.815  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.392  -0.576  -0.547  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.358  -1.432   0.702  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.436   0.550  -0.500  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.901   1.711  -0.652  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.999   0.400  -0.289  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.590  -0.827  -0.139  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.946  -0.903   0.061  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.748   0.220   0.118  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -5.480   0.094   0.377  1.00  0.00          CL  
HETATM   12  C9  UNL     1      -3.131   1.449  -0.036  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.773   1.534  -0.237  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.867   0.555   1.223  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.379   0.595   0.219  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.157   1.846  -0.057  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.351  -0.926  -0.936  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.107  -1.219  -1.401  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.411  -1.429   1.119  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.632  -1.108   1.452  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.169  -2.504   0.486  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.985  -1.734  -0.183  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.441  -1.856   0.183  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.746   2.361   0.005  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.315   2.539  -0.357  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   12
CONECT   12   13   13   24
CONECT   13   25
END
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SMILES for HMDB0250318 (Clephedrone)

CNC(C)C(=O)C1=CC=C(Cl)C=C1
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INCHI for HMDB0250318 (Clephedrone)

InChI=1S/C10H12ClNO/c1-7(12-2)10(13)8-3-5-9(11)6-4-8/h3-7,12H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-ChloromethcathinoneHMDB
Chemical FormulaC10H12ClNO
Average Molecular Weight197.66
Monoisotopic Molecular Weight197.0607417
IUPAC Name1-(4-chlorophenyl)-2-(methylamino)propan-1-one
Traditional Name1-(4-chlorophenyl)-2-(methylamino)propan-1-one
CAS Registry NumberNot Available
SMILES
CNC(C)C(=O)C1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C10H12ClNO/c1-7(12-2)10(13)8-3-5-9(11)6-4-8/h3-7,12H,1-2H3
InChI KeyUEJBEYOXRNGPEI-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
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Alpha-aminoketone
  • Secondary aliphatic amine
  • Secondary amine
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Amine
  • Organochloride
  • Organonitrogen compound
  • 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
PropertyValueSource
logP1.75ALOGPS
logP2.21ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)18.47ChemAxon
pKa (Strongest Basic)7.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.89 m³·mol⁻¹ChemAxon
Polarizability20.53 ųChemAxon
Number of Rings1ChemAxon
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]+142.59830932474
DeepCCS[M-H]-139.77530932474
DeepCCS[M-2H]-175.94530932474
DeepCCS[M+Na]+151.48330932474
AllCCS[M+H]+142.232859911
AllCCS[M+H-H2O]+138.132859911
AllCCS[M+NH4]+146.132859911
AllCCS[M+Na]+147.232859911
AllCCS[M-H]-142.932859911
AllCCS[M+Na-2H]-143.932859911
AllCCS[M+HCOO]-145.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.8037 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.14 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1342.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid326.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid123.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid197.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid93.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid311.4 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 Acid374.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)117.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid910.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid358.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid972.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid237.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid287.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate347.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA191.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water31.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ClephedroneCNC(C)C(=O)C1=CC=C(Cl)C=C12112.1Standard polar33892256
ClephedroneCNC(C)C(=O)C1=CC=C(Cl)C=C11518.4Standard non polar33892256
ClephedroneCNC(C)C(=O)C1=CC=C(Cl)C=C11531.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Clephedrone,1TMS,isomer #1CC(C(=O)C1=CC=C(Cl)C=C1)N(C)[Si](C)(C)C1649.1Semi standard non polar33892256
Clephedrone,1TMS,isomer #1CC(C(=O)C1=CC=C(Cl)C=C1)N(C)[Si](C)(C)C1763.3Standard non polar33892256
Clephedrone,1TMS,isomer #1CC(C(=O)C1=CC=C(Cl)C=C1)N(C)[Si](C)(C)C1990.2Standard polar33892256
Clephedrone,1TBDMS,isomer #1CC(C(=O)C1=CC=C(Cl)C=C1)N(C)[Si](C)(C)C(C)(C)C1909.7Semi standard non polar33892256
Clephedrone,1TBDMS,isomer #1CC(C(=O)C1=CC=C(Cl)C=C1)N(C)[Si](C)(C)C(C)(C)C1951.6Standard non polar33892256
Clephedrone,1TBDMS,isomer #1CC(C(=O)C1=CC=C(Cl)C=C1)N(C)[Si](C)(C)C(C)(C)C2128.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Clephedrone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9600000000-cd6abed4be3fd528f08e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Clephedrone 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 - Clephedrone 10V, Negative-QTOFsplash10-0002-0900000000-817d14b7bbb8cd48b0f32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clephedrone 20V, Negative-QTOFsplash10-015a-2900000000-3d44c75162696b8ecdb52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clephedrone 40V, Negative-QTOFsplash10-001i-9100000000-1a5511ac408623d0e6a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clephedrone 10V, Positive-QTOFsplash10-001i-0900000000-a04fc1fb2360685ff9612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clephedrone 20V, Positive-QTOFsplash10-001i-0900000000-21385c3fa903ba6d47e62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Clephedrone 40V, Positive-QTOFsplash10-03di-0900000000-08f6848bc2a4e8cff8512021-10-12Wishart 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 ID25630416
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Chloromethcathinone
METLIN IDNot Available
PubChem Compound82100418
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 ]