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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:19:21 UTC

Update Date

2021-09-26 22:56:57 UTC

HMDB ID

HMDB0247316

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Methyl-4'-(methylthio)-2-morpholinopropiophenone

Description

2-Methyl-4'-(methylthio)-2-morpholinopropiophenone, also known as mTMP CPD, 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 very few articles have been published on 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methyl-4'-(methylthio)-2-morpholinopropiophenone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 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

HMDB0247316
     RDKit          3D
2-Methyl-4'-(methylthio)-2-morpholinopropiophenone
 40 41  0  0  0  0  0  0  0  0999 V2000
    6.8296   -0.4129    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    0.7937    0.8436 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    0.4364    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367   -0.6294   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -0.8861   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -0.0693   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -0.3627   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795   -1.3624   -1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    0.4063   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    1.8038   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    0.4545    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069   -0.1949   -0.6844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -1.5240   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533   -1.8314    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003   -0.7759    0.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    0.1266   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    0.6814   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    0.9911    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    1.2658    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384   -1.4501    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724   -0.1619    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388   -0.3591   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617   -1.2302   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -1.7242   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.9033   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    2.5542    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    2.0207   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    0.0143    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -0.0959    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5008    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -1.8573    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -2.1785   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294   -2.2666    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942   -2.6766   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -0.2888   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651    0.9969   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748    0.9776   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    1.6555   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    1.6567    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206    2.0986    1.5617 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  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
M  END

  Mrv1572004221604022D          

 19 20  0  0  0  0            999 V2000
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   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
   -2.1434    3.7125    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    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
    1.4289    0.8250    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    4.1250    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   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
   -1.4289    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  2  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  3  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247316

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=CC=C(C=C1)C(=O)C(C)(C)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3

> <INCHI_KEY>
LWRBVKNFOYUCNP-UHFFFAOYSA-N

> <FORMULA>
C15H21NO2S

> <MOLECULAR_WEIGHT>
279.4

> <EXACT_MASS>
279.129300094

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.46729002156988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-[4-(methylsulfanyl)phenyl]-2-(morpholin-4-yl)propan-1-one

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.833638637999999

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.271670660794755

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
80.93039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-[4-(methylsulfanyl)phenyl]-2-(morpholin-4-yl)propan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247316
     RDKit          3D
2-Methyl-4'-(methylthio)-2-morpholinopropiophenone
 40 41  0  0  0  0  0  0  0  0999 V2000
    6.8296   -0.4129    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    0.7937    0.8436 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    0.4364    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367   -0.6294   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -0.8861   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -0.0693   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -0.3627   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795   -1.3624   -1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    0.4063   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    1.8038   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    0.4545    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069   -0.1949   -0.6844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -1.5240   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533   -1.8314    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003   -0.7759    0.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    0.1266   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    0.6814   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    0.9911    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    1.2658    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384   -1.4501    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724   -0.1619    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388   -0.3591   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617   -1.2302   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -1.7242   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.9033   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    2.5542    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    2.0207   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    0.0143    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -0.0959    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5008    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -1.8573    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -2.1785   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294   -2.2666    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942   -2.6766   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -0.2888   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651    0.9969   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748    0.9776   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    1.6555   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    1.6567    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206    2.0986    1.5617 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  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.564   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      -2.667   9.240   0.000  0.00  0.00           S+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   19                                                            
CONECT    4    6   12                                                       
CONECT    5    7   12                                                       
CONECT    6    4   13                                                       
CONECT    7    5   13                                                       
CONECT    8   10   16                                                       
CONECT    9   11   16                                                       
CONECT   10    8   18                                                       
CONECT   11    9   18                                                       
CONECT   12    4    5   14                                                  
CONECT   13    6    7   19                                                  
CONECT   14   12   15   17                                                  
CONECT   15    1    2   14   16                                             
CONECT   16    8    9   15                                                  
CONECT   17   14                                                            
CONECT   18   10   11                                                       
CONECT   19    3   13                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0247316
HETATM    1  C1  UNL     1       6.830  -0.413   0.057  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.738   0.794   0.844  1.00  0.00           S  
HETATM    3  C2  UNL     1       4.048   0.436   0.415  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.737  -0.629  -0.397  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.434  -0.886  -0.716  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.431  -0.069  -0.217  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.055  -0.363  -0.575  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.179  -1.362  -1.346  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.124   0.406  -0.118  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.036   1.804  -0.708  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.186   0.455   1.389  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.307  -0.195  -0.684  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.551  -1.524  -0.279  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.853  -1.831   0.359  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.700  -0.776   0.574  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.750   0.127  -0.479  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.403   0.681  -0.838  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.727   0.991   0.590  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.063   1.266   0.925  1.00  0.00           C  
HETATM   20  H1  UNL     1       6.638  -1.450   0.372  1.00  0.00           H  
HETATM   21  H2  UNL     1       7.872  -0.162   0.336  1.00  0.00           H  
HETATM   22  H3  UNL     1       6.739  -0.359  -1.031  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.562  -1.230  -0.755  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.178  -1.724  -1.356  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.692   1.903  -1.625  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.306   2.554   0.053  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.005   2.021  -1.111  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.172   0.014   1.723  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.353  -0.096   1.852  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.242   1.501   1.749  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.675  -1.857   0.353  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.458  -2.178  -1.195  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.629  -2.267   1.380  1.00  0.00           H  
HETATM   34  H15 UNL     1      -4.394  -2.677  -0.159  1.00  0.00           H  
HETATM   35  H16 UNL     1      -5.311  -0.289  -1.340  1.00  0.00           H  
HETATM   36  H17 UNL     1      -5.365   0.997  -0.103  1.00  0.00           H  
HETATM   37  H18 UNL     1      -3.475   0.978  -1.922  1.00  0.00           H  
HETATM   38  H19 UNL     1      -3.199   1.656  -0.299  1.00  0.00           H  
HETATM   39  H20 UNL     1       0.994   1.657   1.001  1.00  0.00           H  
HETATM   40  H21 UNL     1       3.321   2.099   1.562  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   23
CONECT    5    6    6   24
CONECT    6    7   18
CONECT    7    8    8    9
CONECT    9   10   11   12
CONECT   10   25   26   27
CONECT   11   28   29   30
CONECT   12   13   17
CONECT   13   14   31   32
CONECT   14   15   33   34
CONECT   15   16
CONECT   16   17   35   36
CONECT   17   37   38
CONECT   18   19   19   39
CONECT   19   40
END

HMDB0247316
     RDKit          3D
2-Methyl-4'-(methylthio)-2-morpholinopropiophenone
 40 41  0  0  0  0  0  0  0  0999 V2000
    6.8296   -0.4129    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    0.7937    0.8436 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    0.4364    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367   -0.6294   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -0.8861   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -0.0693   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -0.3627   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795   -1.3624   -1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    0.4063   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    1.8038   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    0.4545    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069   -0.1949   -0.6844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -1.5240   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533   -1.8314    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003   -0.7759    0.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    0.1266   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    0.6814   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    0.9911    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    1.2658    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384   -1.4501    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724   -0.1619    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388   -0.3591   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617   -1.2302   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -1.7242   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.9033   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061    2.5542    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    2.0207   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    0.0143    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -0.0959    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    1.5008    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -1.8573    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -2.1785   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294   -2.2666    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942   -2.6766   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -0.2888   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651    0.9969   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748    0.9776   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    1.6555   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    1.6567    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206    2.0986    1.5617 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  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-1-[4-(methylsulphanyl)phenyl]-2-(morpholin-4-yl)propan-1-one	HMDB
mTMP CPD	HMDB
2-Methyl-4'-(methylthio)-2-morpholinopropiophenone	MeSH

Chemical Formula

C₁₅H₂₁NO₂S

Average Molecular Weight

279.4

Monoisotopic Molecular Weight

279.129300094

IUPAC Name

2-methyl-1-[4-(methylsulfanyl)phenyl]-2-(morpholin-4-yl)propan-1-one

Traditional Name

2-methyl-1-[4-(methylsulfanyl)phenyl]-2-(morpholin-4-yl)propan-1-one

CAS Registry Number

Not Available

SMILES

CSC1=CC=C(C=C1)C(=O)C(C)(C)N1CCOCC1

InChI Identifier

InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3

InChI Key

LWRBVKNFOYUCNP-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenylpropane
Aryl thioether
Benzoyl
Thiophenol ether
Aryl alkyl ketone
Alkylarylthioether
Monocyclic benzene moiety
Morpholine
Oxazinane
Benzenoid
Alpha-aminoketone
Tertiary amine
Tertiary aliphatic amine
Thioether
Azacycle
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Sulfenyl compound
Amine
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.96	ALOGPS
logP	2.83	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	5.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	80.93 m³·mol⁻¹	ChemAxon
Polarizability	31.47 Å³	ChemAxon
Number of Rings	2	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]+	166.954	30932474
DeepCCS	[M-H]-	164.596	30932474
DeepCCS	[M-2H]-	197.482	30932474
DeepCCS	[M+Na]+	173.048	30932474
AllCCS	[M+H]+	163.4	32859911
AllCCS	[M+H-H2O]+	159.8	32859911
AllCCS	[M+NH4]+	166.7	32859911
AllCCS	[M+Na]+	167.6	32859911
AllCCS	[M-H]-	170.3	32859911
AllCCS	[M+Na-2H]-	170.5	32859911
AllCCS	[M+HCOO]-	170.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-4'-(methylthio)-2-morpholinopropiophenone	CSC1=CC=C(C=C1)C(=O)C(C)(C)N1CCOCC1	2853.7	Standard polar	33892256
2-Methyl-4'-(methylthio)-2-morpholinopropiophenone	CSC1=CC=C(C=C1)C(=O)C(C)(C)N1CCOCC1	2255.0	Standard non polar	33892256
2-Methyl-4'-(methylthio)-2-morpholinopropiophenone	CSC1=CC=C(C=C1)C(=O)C(C)(C)N1CCOCC1	2239.8	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 - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3910000000-268ee5e5eafb9a2a156a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 90V, Positive-QTOF	splash10-014r-2900000000-1307918a800be5c29fc0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 45V, Positive-QTOF	splash10-014i-3900000000-a3361ed1966cca154f2d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 30V, Positive-QTOF	splash10-0159-2950000000-4bdb6008d9ba8e88f5fe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 75V, Positive-QTOF	splash10-014r-2900000000-5b7e93917600df30b8f9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 15V, Positive-QTOF	splash10-001i-0090000000-f0d3a1e8bfa321109d99	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 90V, Positive-QTOF	splash10-014r-2900000000-acc89f2dc8356dd02c52	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 60V, Positive-QTOF	splash10-014r-2900000000-d5cb7bb6efa941fdf1aa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 75V, Positive-QTOF	splash10-014r-2900000000-627204cbce490102bcd0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 15V, Positive-QTOF	splash10-001i-0090000000-45928ebb4fda4f5c508b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 10V, Positive-QTOF	splash10-001i-0390000000-9344b4380660f503171d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 20V, Positive-QTOF	splash10-0059-1950000000-3d46a79ace5c99d3be7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 40V, Positive-QTOF	splash10-004r-9700000000-286fba992e8b566e7f47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 10V, Negative-QTOF	splash10-003s-3090000000-22734b3a1c6497bdd97b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 20V, Negative-QTOF	splash10-001i-3190000000-39165f78572816b99f1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 40V, Negative-QTOF	splash10-0002-9100000000-d468a839cca36a2f02bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 10V, Positive-QTOF	splash10-001i-0490000000-9c7644bf74dadf451ced	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 20V, Positive-QTOF	splash10-0f7p-3940000000-7700659c1fe6f5e29e0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 40V, Positive-QTOF	splash10-0fb9-5920000000-b623d544f09f36a764be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 10V, Negative-QTOF	splash10-0006-0910000000-c6d34df7a25770e8dd14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 20V, Negative-QTOF	splash10-004j-2590000000-033adebb0554b7086386	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone 40V, Negative-QTOF	splash10-0002-3950000000-8abb6695b90862e2d0a4	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

83409

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92387

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 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone (HMDB0247316)

MOL for HMDB0247316 (2-Methyl-4'-(methylthio)-2-morpholinopropiophenone)

3D MOL for HMDB0247316 (2-Methyl-4'-(methylthio)-2-morpholinopropiophenone)

3D SDF for HMDB0247316 (2-Methyl-4'-(methylthio)-2-morpholinopropiophenone)

3D-SDF for HMDB0247316 (2-Methyl-4'-(methylthio)-2-morpholinopropiophenone)

PDB for HMDB0247316 (2-Methyl-4'-(methylthio)-2-morpholinopropiophenone)

3D PDB for HMDB0247316 (2-Methyl-4'-(methylthio)-2-morpholinopropiophenone)

SMILES for HMDB0247316 (2-Methyl-4'-(methylthio)-2-morpholinopropiophenone)

INCHI for HMDB0247316 (2-Methyl-4'-(methylthio)-2-morpholinopropiophenone)

Structure for HMDB0247316 (2-Methyl-4'-(methylthio)-2-morpholinopropiophenone)

3D Structure for HMDB0247316 (2-Methyl-4'-(methylthio)-2-morpholinopropiophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra