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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:47:55 UTC

Update Date

2021-09-26 23:16:43 UTC

HMDB ID

HMDB0259284

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tritiozine

Description

4-(3,4,5-trimethoxybenzenecarbothioyl)morpholine belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 4-(3,4,5-trimethoxybenzenecarbothioyl)morpholine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tritiozine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tritiozine 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

HMDB0259284
     RDKit          3D
Tritiozine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.6169    2.1729   -2.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    1.1259   -1.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    0.7309   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    1.3111   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    0.9052    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    1.5218    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    3.0683    1.2251 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    0.8730    0.4258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -0.4669   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -0.7801   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781   -0.1952   -0.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    0.4436    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    1.5371    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   -0.1055    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -0.6998    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -1.7184    1.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.1964    2.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.2783   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -0.8801   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -2.0107   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    2.4469   -3.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    1.8395   -3.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685    3.0748   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    2.0979   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273   -1.2326    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.5612   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977   -0.5829   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -1.8984   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    0.8919    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -0.2889    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    2.1443    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    2.1614   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -0.4404    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -2.3468    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -3.1912    3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -1.5200    3.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -2.9480   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406   -2.0111   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -1.9935   -1.8739 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18  3  1  0
 13  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
M  END

  Mrv1572004221605102D          

 20 21  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    2.8579   -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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  1  1  0  0  0  0
 16 11  1  0  0  0  0
 17  2  1  0  0  0  0
 17 12  1  0  0  0  0
 18  3  1  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259284

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(=S)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO4S/c1-16-11-8-10(9-12(17-2)13(11)18-3)14(20)15-4-6-19-7-5-15/h8-9H,4-7H2,1-3H3

> <INCHI_KEY>
MVOUIYUWRXPNKD-UHFFFAOYSA-N

> <FORMULA>
C14H19NO4S

> <MOLECULAR_WEIGHT>
297.37

> <EXACT_MASS>
297.10347927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.40961870444267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3,4,5-trimethoxybenzenecarbothioyl)morpholine

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.4695935773333337

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.967697362940686

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
81.38480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3,4,5-trimethoxybenzenecarbothioyl)morpholine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259284
     RDKit          3D
Tritiozine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.6169    2.1729   -2.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    1.1259   -1.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    0.7309   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    1.3111   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    0.9052    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    1.5218    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    3.0683    1.2251 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    0.8730    0.4258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -0.4669   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -0.7801   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781   -0.1952   -0.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    0.4436    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    1.5371    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   -0.1055    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -0.6998    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -1.7184    1.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.1964    2.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.2783   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -0.8801   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -2.0107   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    2.4469   -3.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    1.8395   -3.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685    3.0748   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    2.0979   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273   -1.2326    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.5612   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977   -0.5829   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -1.8984   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    0.8919    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -0.2889    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    2.1443    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    2.1614   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -0.4404    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -2.3468    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -3.1912    3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -1.5200    3.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -2.9480   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406   -2.0111   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -1.9935   -1.8739 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18  3  1  0
 13  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0       2.667   0.000   0.000  0.00  0.00           S+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4    6   15                                                       
CONECT    5    7   15                                                       
CONECT    6    4   19                                                       
CONECT    7    5   19                                                       
CONECT    8   10   11                                                       
CONECT    9   10   12                                                       
CONECT   10    8    9   14                                                  
CONECT   11    8   13   16                                                  
CONECT   12    9   13   17                                                  
CONECT   13   11   12   18                                                  
CONECT   14   10   15   20                                                  
CONECT   15    4    5   14                                                  
CONECT   16    1   11                                                       
CONECT   17    2   12                                                       
CONECT   18    3   13                                                       
CONECT   19    6    7                                                       
CONECT   20   14                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0259284
HETATM    1  C1  UNL     1      -2.617   2.173  -2.806  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.104   1.126  -1.980  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.290   0.731  -0.928  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.053   1.311  -0.668  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.261   0.905   0.379  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.036   1.522   0.642  1.00  0.00           C  
HETATM    7  S1  UNL     1       0.969   3.068   1.225  1.00  0.00           S  
HETATM    8  N1  UNL     1       2.264   0.873   0.426  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.297  -0.467  -0.080  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.532  -0.780  -0.863  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.678  -0.195  -0.405  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.570   0.444   0.802  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.503   1.537   0.705  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.669  -0.105   1.223  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.902  -0.700   0.982  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.338  -1.718   1.815  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.600  -2.196   2.904  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.681  -0.278  -0.074  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.928  -0.880  -0.316  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.927  -2.011  -1.183  1.00  0.00           C  
HETATM   21  H1  UNL     1      -3.437   2.447  -3.496  1.00  0.00           H  
HETATM   22  H2  UNL     1      -1.733   1.840  -3.387  1.00  0.00           H  
HETATM   23  H3  UNL     1      -2.368   3.075  -2.227  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.744   2.098  -1.332  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.127  -1.233   0.713  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.430  -0.561  -0.793  1.00  0.00           H  
HETATM   27  H7  UNL     1       3.398  -0.583  -1.946  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.682  -1.898  -0.793  1.00  0.00           H  
HETATM   29  H9  UNL     1       5.542   0.892   1.067  1.00  0.00           H  
HETATM   30  H10 UNL     1       4.294  -0.289   1.578  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.475   2.144   1.632  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.757   2.161  -0.190  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.063  -0.440   2.053  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.543  -2.347   2.588  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.950  -3.191   3.247  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.606  -1.520   3.779  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.838  -2.948  -0.596  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.841  -2.011  -1.823  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.062  -1.994  -1.874  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5   24
CONECT    5    6   14   14
CONECT    6    7    7    8
CONECT    8    9   13
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12
CONECT   12   13   29   30
CONECT   13   31   32
CONECT   14   15   33
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   34   35   36
CONECT   18   19
CONECT   19   20
CONECT   20   37   38   39
END

HMDB0259284
     RDKit          3D
Tritiozine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.6169    2.1729   -2.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    1.1259   -1.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    0.7309   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    1.3111   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    0.9052    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    1.5218    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691    3.0683    1.2251 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637    0.8730    0.4258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -0.4669   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -0.7801   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781   -0.1952   -0.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    0.4436    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025    1.5371    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   -0.1055    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -0.6998    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -1.7184    1.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.1964    2.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.2783   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -0.8801   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -2.0107   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    2.4469   -3.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    1.8395   -3.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685    3.0748   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    2.0979   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273   -1.2326    0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.5612   -0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977   -0.5829   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -1.8984   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    0.8919    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -0.2889    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    2.1443    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    2.1614   -0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -0.4404    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -2.3468    2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -3.1912    3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -1.5200    3.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378   -2.9480   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406   -2.0111   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -1.9935   -1.8739 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18  3  1  0
 13  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 20 37  1  0
 20 38  1  0
 20 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(3,4,5-Trimethoxythiobenzoyl)tetrahydro-1,4-oxazine	MeSH
Trithiozine	MeSH
Tresanil	MeSH

Chemical Formula

C₁₄H₁₉NO₄S

Average Molecular Weight

297.37

Monoisotopic Molecular Weight

297.10347927

IUPAC Name

4-(3,4,5-trimethoxybenzenecarbothioyl)morpholine

Traditional Name

4-(3,4,5-trimethoxybenzenecarbothioyl)morpholine

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C(=S)N1CCOCC1

InChI Identifier

InChI=1S/C14H19NO4S/c1-16-11-8-10(9-12(17-2)13(11)18-3)14(20)15-4-6-19-7-5-15/h8-9H,4-7H2,1-3H3

InChI Key

MVOUIYUWRXPNKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Morpholine
Oxazinane
Thioamide
Dialkyl ether
Ether
Oxacycle
Azacycle
Thiocarboxylic acid amide
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organopnictogen compound
Thiocarbonyl group
Organic nitrogen compound
Organic oxygen 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	1.95	ALOGPS
logP	1.47	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.16 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.38 m³·mol⁻¹	ChemAxon
Polarizability	31.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	167.15	30932474
DeepCCS	[M-H]-	164.792	30932474
DeepCCS	[M-2H]-	197.678	30932474
DeepCCS	[M+Na]+	173.243	30932474
AllCCS	[M+H]+	166.6	32859911
AllCCS	[M+H-H2O]+	163.2	32859911
AllCCS	[M+NH4]+	169.8	32859911
AllCCS	[M+Na]+	170.7	32859911
AllCCS	[M-H]-	170.8	32859911
AllCCS	[M+Na-2H]-	171.0	32859911
AllCCS	[M+HCOO]-	171.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tritiozine	COC1=CC(=CC(OC)=C1OC)C(=S)N1CCOCC1	3629.9	Standard polar	33892256
Tritiozine	COC1=CC(=CC(OC)=C1OC)C(=S)N1CCOCC1	2392.5	Standard non polar	33892256
Tritiozine	COC1=CC(=CC(OC)=C1OC)C(=S)N1CCOCC1	2549.9	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 - Tritiozine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0j59-2090000000-024b68e787b791c48512	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tritiozine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritiozine 10V, Positive-QTOF	splash10-0002-0090000000-e3b0419797d5945a5992	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritiozine 20V, Positive-QTOF	splash10-0002-0090000000-b9f32681fc33c4ee9921	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritiozine 40V, Positive-QTOF	splash10-000t-9730000000-dcc4bee968ada72062a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritiozine 10V, Negative-QTOF	splash10-0002-0090000000-a40f7770a6972c7b1b26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritiozine 20V, Negative-QTOF	splash10-03ds-0190000000-bf5b91f2643fec47f958	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tritiozine 40V, Negative-QTOF	splash10-0mi2-1950000000-21a4d2c72b1682e0a438	2016-08-03	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

59209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Tritiozine (HMDB0259284)

MOL for HMDB0259284 (Tritiozine)

3D MOL for HMDB0259284 (Tritiozine)

3D SDF for HMDB0259284 (Tritiozine)

3D-SDF for HMDB0259284 (Tritiozine)

PDB for HMDB0259284 (Tritiozine)

3D PDB for HMDB0259284 (Tritiozine)

SMILES for HMDB0259284 (Tritiozine)

INCHI for HMDB0259284 (Tritiozine)

Structure for HMDB0259284 (Tritiozine)

3D Structure for HMDB0259284 (Tritiozine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra