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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:02:17 UTC

Update Date

2022-11-23 22:29:20 UTC

HMDB ID

HMDB0259091

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tiletamine

Description

Tiletamine belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Based on a literature review a significant number of articles have been published on Tiletamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tiletamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tiletamine 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

HMDB0259091
     RDKit          3D
TILETAMINE
 32 33  0  0  0  0  0  0  0  0999 V2000
    3.1655   -1.4411    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -0.8244   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -0.5559    0.9457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    0.0333    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    1.3794   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    2.1441   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615    3.3227   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    3.6567   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892    2.3240    0.2429 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350    0.2830    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -0.3112    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -1.8065    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -2.0729   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -0.8627   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -0.6834   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049   -1.5615   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -0.7681    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249   -2.4258    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -1.6012   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691    0.0294   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    0.1098    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    1.7714   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    4.0227   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    4.5760   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    1.3622    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -0.2644    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    0.0749   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -0.0503    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240   -2.3657    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -2.1275    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -2.5198   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -2.8474   -0.1373 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14  4  1  0
  9  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
M  END


  Mrv1533004251513122D          

 15 16  0  0  0  0            999 V2000
    1.8883    0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -0.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -1.3652    0.0000 S   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259091

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC1(CCCCC1=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3

> <INCHI_KEY>
QAXBVGVYDCAVLV-UHFFFAOYSA-N

> <FORMULA>
C12H17NOS

> <MOLECULAR_WEIGHT>
223.33

> <EXACT_MASS>
223.103085345

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.650021020193055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethylamino)-2-(thiophen-2-yl)cyclohexan-1-one

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.0129473173333325

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.69100819911204

> <JCHEM_PKA_STRONGEST_BASIC>
7.558283519256588

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
62.3875

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiletamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259091
     RDKit          3D
TILETAMINE
 32 33  0  0  0  0  0  0  0  0999 V2000
    3.1655   -1.4411    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -0.8244   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -0.5559    0.9457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    0.0333    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    1.3794   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    2.1441   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615    3.3227   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    3.6567   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892    2.3240    0.2429 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350    0.2830    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -0.3112    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -1.8065    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -2.0729   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -0.8627   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -0.6834   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049   -1.5615   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -0.7681    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249   -2.4258    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -1.6012   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691    0.0294   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    0.1098    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    1.7714   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    4.0227   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    4.5760   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    1.3622    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -0.2644    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    0.0749   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -0.0503    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240   -2.3657    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -2.1275    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -2.5198   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -2.8474   -0.1373 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14  4  1  0
  9  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       3.525   0.542   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.008   0.809   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.018  -0.371   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.498  -0.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.015  -0.371   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.005   0.809   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.478   2.256   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.961   2.524   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.028   1.344   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.545   1.611   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.498  -1.643   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.744  -2.548   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.268  -4.013   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.272  -4.013   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       0.748  -2.548   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9   11                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    4   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0259091
HETATM    1  C1  UNL     1       3.166  -1.441   0.698  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.983  -0.824  -0.021  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.935  -0.556   0.946  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.196   0.033   0.259  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.256   1.379  -0.246  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.318   2.144  -1.220  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.262   3.323  -1.508  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.380   3.657  -0.799  1.00  0.00           C  
HETATM    9  S1  UNL     1       1.589   2.324   0.243  1.00  0.00           S  
HETATM   10  C8  UNL     1      -1.335   0.283   1.197  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.606  -0.311   0.595  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.383  -1.807   0.524  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.360  -2.073  -0.532  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.551  -0.863  -0.858  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.231  -0.683  -2.018  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.005  -1.562  -0.016  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.515  -0.768   1.499  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.925  -2.426   1.100  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.566  -1.601  -0.711  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.269   0.029  -0.629  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.235   0.110   1.685  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.230   1.771  -1.733  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.122   4.023  -2.283  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.985   4.576  -0.898  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.497   1.362   1.424  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.201  -0.264   2.174  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.770   0.075  -0.417  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.452  -0.050   1.256  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.324  -2.366   0.342  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.023  -2.127   1.524  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.814  -2.520  -1.438  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.657  -2.847  -0.137  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21
CONECT    4    5   10   14
CONECT    5    6    6    9
CONECT    6    7   22
CONECT    7    8    8   23
CONECT    8    9   24
CONECT   10   11   25   26
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   14   31   32
CONECT   14   15   15
END

HMDB0259091
     RDKit          3D
TILETAMINE
 32 33  0  0  0  0  0  0  0  0999 V2000
    3.1655   -1.4411    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -0.8244   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -0.5559    0.9457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    0.0333    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    1.3794   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    2.1441   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615    3.3227   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    3.6567   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892    2.3240    0.2429 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350    0.2830    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -0.3112    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -1.8065    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -2.0729   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508   -0.8627   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -0.6834   -2.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049   -1.5615   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -0.7681    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249   -2.4258    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -1.6012   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691    0.0294   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    0.1098    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    1.7714   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    4.0227   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    4.5760   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    1.3622    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -0.2644    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    0.0749   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -0.0503    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240   -2.3657    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -2.1275    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -2.5198   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -2.8474   -0.1373 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14  4  1  0
  9  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hydrochloride, tiletamine	MeSH
Tiletamine hydrochloride	MeSH
2-(Ethylamino)-2-(2-thienyl)cyclohexanone	MeSH

Chemical Formula

C₁₂H₁₇NOS

Average Molecular Weight

223.33

Monoisotopic Molecular Weight

223.103085345

IUPAC Name

2-(ethylamino)-2-(thiophen-2-yl)cyclohexan-1-one

Traditional Name

tiletamine

CAS Registry Number

Not Available

SMILES

CCNC1(CCCCC1=O)C1=CC=CS1

InChI Identifier

InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3

InChI Key

QAXBVGVYDCAVLV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Heteroaromatic compound
Thiophene
Cyclic ketone
Ketone
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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)

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	2.58	ALOGPS
logP	3.01	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	18.69	ChemAxon
pKa (Strongest Basic)	7.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.39 m³·mol⁻¹	ChemAxon
Polarizability	24.65 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]+	153.863	30932474
DeepCCS	[M-H]-	151.505	30932474
DeepCCS	[M-2H]-	186.538	30932474
DeepCCS	[M+Na]+	161.928	30932474
AllCCS	[M+H]+	149.2	32859911
AllCCS	[M+H-H2O]+	145.2	32859911
AllCCS	[M+NH4]+	152.9	32859911
AllCCS	[M+Na]+	154.0	32859911
AllCCS	[M-H]-	155.4	32859911
AllCCS	[M+Na-2H]-	155.9	32859911
AllCCS	[M+HCOO]-	156.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
TILETAMINE	CCNC1(CCCCC1=O)C1=CC=CS1	2558.0	Standard polar	33892256
TILETAMINE	CCNC1(CCCCC1=O)C1=CC=CS1	1741.9	Standard non polar	33892256
TILETAMINE	CCNC1(CCCCC1=O)C1=CC=CS1	1734.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
TILETAMINE,1TMS,isomer #1	CCNC1(C2=CC=CS2)CCCC=C1O[Si](C)(C)C	1883.0	Semi standard non polar	33892256
TILETAMINE,1TMS,isomer #1	CCNC1(C2=CC=CS2)CCCC=C1O[Si](C)(C)C	1843.1	Standard non polar	33892256
TILETAMINE,1TMS,isomer #1	CCNC1(C2=CC=CS2)CCCC=C1O[Si](C)(C)C	2371.8	Standard polar	33892256
TILETAMINE,1TMS,isomer #2	CCN(C1(C2=CC=CS2)CCCCC1=O)[Si](C)(C)C	1868.1	Semi standard non polar	33892256
TILETAMINE,1TMS,isomer #2	CCN(C1(C2=CC=CS2)CCCCC1=O)[Si](C)(C)C	1867.0	Standard non polar	33892256
TILETAMINE,1TMS,isomer #2	CCN(C1(C2=CC=CS2)CCCCC1=O)[Si](C)(C)C	2368.7	Standard polar	33892256
TILETAMINE,2TMS,isomer #1	CCN(C1(C2=CC=CS2)CCCC=C1O[Si](C)(C)C)[Si](C)(C)C	1935.7	Semi standard non polar	33892256
TILETAMINE,2TMS,isomer #1	CCN(C1(C2=CC=CS2)CCCC=C1O[Si](C)(C)C)[Si](C)(C)C	1945.2	Standard non polar	33892256
TILETAMINE,2TMS,isomer #1	CCN(C1(C2=CC=CS2)CCCC=C1O[Si](C)(C)C)[Si](C)(C)C	2253.5	Standard polar	33892256
TILETAMINE,1TBDMS,isomer #1	CCNC1(C2=CC=CS2)CCCC=C1O[Si](C)(C)C(C)(C)C	2080.9	Semi standard non polar	33892256
TILETAMINE,1TBDMS,isomer #1	CCNC1(C2=CC=CS2)CCCC=C1O[Si](C)(C)C(C)(C)C	2028.6	Standard non polar	33892256
TILETAMINE,1TBDMS,isomer #1	CCNC1(C2=CC=CS2)CCCC=C1O[Si](C)(C)C(C)(C)C	2509.4	Standard polar	33892256
TILETAMINE,1TBDMS,isomer #2	CCN(C1(C2=CC=CS2)CCCCC1=O)[Si](C)(C)C(C)(C)C	2095.9	Semi standard non polar	33892256
TILETAMINE,1TBDMS,isomer #2	CCN(C1(C2=CC=CS2)CCCCC1=O)[Si](C)(C)C(C)(C)C	2124.8	Standard non polar	33892256
TILETAMINE,1TBDMS,isomer #2	CCN(C1(C2=CC=CS2)CCCCC1=O)[Si](C)(C)C(C)(C)C	2468.4	Standard polar	33892256
TILETAMINE,2TBDMS,isomer #1	CCN(C1(C2=CC=CS2)CCCC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2362.9	Semi standard non polar	33892256
TILETAMINE,2TBDMS,isomer #1	CCN(C1(C2=CC=CS2)CCCC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2304.6	Standard non polar	33892256
TILETAMINE,2TBDMS,isomer #1	CCN(C1(C2=CC=CS2)CCCC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2460.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tiletamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0frl-0900000000-90b59ece6e6661f5772f	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tiletamine 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 - Tiletamine 10V, Positive-QTOF	splash10-00di-1190000000-7b679e9de7b45b6d45f1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiletamine 20V, Positive-QTOF	splash10-0006-3920000000-57ccdbc19743ddbcb6a3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiletamine 40V, Positive-QTOF	splash10-009i-9800000000-e59efd184b58449b2076	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiletamine 10V, Negative-QTOF	splash10-00di-1190000000-e87eed1a2131101648b7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiletamine 20V, Negative-QTOF	splash10-00di-3690000000-5088d43db489b2b1e8a8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tiletamine 40V, Negative-QTOF	splash10-0a4i-9100000000-a466fab1af8e8749ab95	2017-07-26	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

DB11549

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24714

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tiletamine

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 Tiletamine (HMDB0259091)

MOL for HMDB0259091 (Tiletamine)

3D MOL for HMDB0259091 (Tiletamine)

3D SDF for HMDB0259091 (Tiletamine)

3D-SDF for HMDB0259091 (Tiletamine)

PDB for HMDB0259091 (Tiletamine)

3D PDB for HMDB0259091 (Tiletamine)

SMILES for HMDB0259091 (Tiletamine)

INCHI for HMDB0259091 (Tiletamine)

Structure for HMDB0259091 (Tiletamine)

3D Structure for HMDB0259091 (Tiletamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra