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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:54:00 UTC

Update Date

2021-09-26 23:08:36 UTC

HMDB ID

HMDB0254541

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methoxetamine

Description

2-(ethylamino)-2-(3-methoxyphenyl)cyclohexan-1-one 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 2-(ethylamino)-2-(3-methoxyphenyl)cyclohexan-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methoxetamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methoxetamine 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

HMDB0254541
     RDKit          3D
Methoxetamine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.7671    3.0847    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627    2.3532   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    1.0300   -1.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -0.0326   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.0375    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.4456    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    0.4990    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809    0.1381    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -0.2773   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -0.6452   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -0.6195   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.3212   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -0.0125    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -0.9113    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -2.3683    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225   -2.5225   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -1.3511   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -1.4956   -2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    3.0049    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    2.9319   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    4.2109   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864    2.5539   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    2.9718   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    0.7779   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    0.7249    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    0.8196    3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939    0.1969    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962    0.3894   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.3640   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9535    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -0.6533   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -0.4885    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    0.9363    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   -0.7803    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733   -0.6452   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -3.0038   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -2.7418    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -2.4256    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -3.4933   -0.4756 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
  9 10  1  0
 10 11  1  0
  9 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17  4  1  0
 12  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
M  END


  Mrv1652306031609472D          

 18 19  0  0  0  0            999 V2000
    1.0828    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    1.1877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    1.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  2  0  0  0  0
 18  2  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254541

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2/c1-3-16-15(10-5-4-9-14(15)17)12-7-6-8-13(11-12)18-2/h6-8,11,16H,3-5,9-10H2,1-2H3

> <INCHI_KEY>
LPKTWLVEGBNOOX-UHFFFAOYSA-N

> <FORMULA>
C15H21NO2

> <MOLECULAR_WEIGHT>
247.338

> <EXACT_MASS>
247.15722892

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.948146832951693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethylamino)-2-(3-methoxyphenyl)cyclohexan-1-one

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.9423946786666653

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.77203470614383

> <JCHEM_PKA_STRONGEST_BASIC>
7.831884930069502

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
71.9608

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxetamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254541
     RDKit          3D
Methoxetamine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.7671    3.0847    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627    2.3532   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    1.0300   -1.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -0.0326   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.0375    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.4456    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    0.4990    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809    0.1381    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -0.2773   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -0.6452   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -0.6195   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.3212   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -0.0125    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -0.9113    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -2.3683    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225   -2.5225   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -1.3511   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -1.4956   -2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    3.0049    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    2.9319   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    4.2109   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864    2.5539   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    2.9718   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    0.7779   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    0.7249    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    0.8196    3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939    0.1969    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962    0.3894   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.3640   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9535    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -0.6533   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -0.4885    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    0.9363    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   -0.7803    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733   -0.6452   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -3.0038   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -2.7418    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -2.4256    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -3.4933   -0.4756 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
  9 10  1  0
 10 11  1  0
  9 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17  4  1  0
 12  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       2.021   3.129   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.521   4.042   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.011   1.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.518  -2.043   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.851  -1.273   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.971   4.844   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.981   3.664   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.487   4.577   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.184  -1.273   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.851   0.267   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.024   1.950   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.508   2.217   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.014   3.129   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.184   0.267   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.518   1.037   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.528   2.217   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       2.850   1.037   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.531   2.862   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   18                                                            
CONECT    3    1   16                                                       
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    7    8                                                       
CONECT    7    6   12                                                       
CONECT    8    6   13                                                       
CONECT    9    4   14                                                       
CONECT   10    5   15                                                       
CONECT   11   12   13                                                       
CONECT   12    7   11   15                                                  
CONECT   13    8   11   18                                                  
CONECT   14    9   15   17                                                  
CONECT   15   10   12   14   16                                             
CONECT   16    3   15                                                       
CONECT   17   14                                                            
CONECT   18    2   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0254541
HETATM    1  C1  UNL     1      -1.767   3.085   0.165  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.863   2.353  -0.752  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.099   1.030  -1.100  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.969  -0.033  -0.175  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.421   0.037   0.378  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.654   0.446   1.648  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.954   0.499   2.090  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.981   0.138   1.230  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.767  -0.277  -0.059  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.779  -0.645  -0.937  1.00  0.00           O  
HETATM   11  C9  UNL     1       5.139  -0.620  -0.570  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.430  -0.321  -0.479  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.007  -0.012   0.865  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.163  -0.911   0.372  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.761  -2.368   0.510  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.323  -2.523  -0.009  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.031  -1.351  -0.870  1.00  0.00           C  
HETATM   18  O2  UNL     1      -0.862  -1.496  -2.047  1.00  0.00           O  
HETATM   19  H1  UNL     1      -1.482   3.005   1.253  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.820   2.932  -0.034  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.597   4.211  -0.021  1.00  0.00           H  
HETATM   22  H4  UNL     1       0.186   2.554  -0.377  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.857   2.972  -1.718  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.723   0.778  -2.026  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.167   0.725   2.308  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.165   0.820   3.103  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.994   0.197   1.611  1.00  0.00           H  
HETATM   28  H10 UNL     1       5.596   0.389  -0.601  1.00  0.00           H  
HETATM   29  H11 UNL     1       5.746  -1.364  -1.149  1.00  0.00           H  
HETATM   30  H12 UNL     1       5.222  -0.953   0.483  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.256  -0.653  -1.508  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.731  -0.489   1.830  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.479   0.936   1.111  1.00  0.00           H  
HETATM   34  H16 UNL     1      -4.036  -0.780   1.056  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.473  -0.645  -0.631  1.00  0.00           H  
HETATM   36  H18 UNL     1      -3.451  -3.004  -0.121  1.00  0.00           H  
HETATM   37  H19 UNL     1      -2.840  -2.742   1.545  1.00  0.00           H  
HETATM   38  H20 UNL     1      -0.634  -2.426   0.876  1.00  0.00           H  
HETATM   39  H21 UNL     1      -1.154  -3.493  -0.476  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24
CONECT    4    5   13   17
CONECT    5    6    6   12
CONECT    6    7   25
CONECT    7    8    8   26
CONECT    8    9   27
CONECT    9   10   12   12
CONECT   10   11
CONECT   11   28   29   30
CONECT   12   31
CONECT   13   14   32   33
CONECT   14   15   34   35
CONECT   15   16   36   37
CONECT   16   17   38   39
CONECT   17   18   18
END

HMDB0254541
     RDKit          3D
Methoxetamine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.7671    3.0847    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627    2.3532   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986    1.0300   -1.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695   -0.0326   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.0375    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.4456    1.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    0.4990    2.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809    0.1381    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -0.2773   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -0.6452   -0.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -0.6195   -0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.3212   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -0.0125    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629   -0.9113    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -2.3683    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225   -2.5225   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -1.3511   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -1.4956   -2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    3.0049    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    2.9319   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    4.2109   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864    2.5539   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    2.9718   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    0.7779   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    0.7249    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    0.8196    3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939    0.1969    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962    0.3894   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.3640   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9535    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561   -0.6533   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -0.4885    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    0.9363    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   -0.7803    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733   -0.6452   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -3.0038   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -2.7418    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -2.4256    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -3.4933   -0.4756 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
  9 10  1  0
 10 11  1  0
  9 12  2  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17  4  1  0
 12  5  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3-Methoxyphenyl)-2-(ethylamino)cyclohexanone	MeSH

Chemical Formula

C₁₅H₂₁NO₂

Average Molecular Weight

247.338

Monoisotopic Molecular Weight

247.15722892

IUPAC Name

2-(ethylamino)-2-(3-methoxyphenyl)cyclohexan-1-one

Traditional Name

methoxetamine

CAS Registry Number

Not Available

SMILES

CCNC1(CCCCC1=O)C1=CC(OC)=CC=C1

InChI Identifier

InChI=1S/C15H21NO2/c1-3-16-15(10-5-4-9-14(15)17)12-7-6-8-13(11-12)18-2/h6-8,11,16H,3-5,9-10H2,1-2H3

InChI Key

LPKTWLVEGBNOOX-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
Aralkylamine
Monocyclic benzene moiety
Cyclic ketone
Ketone
Secondary aliphatic amine
Ether
Secondary amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.3	ALOGPS
logP	2.94	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	18.77	ChemAxon
pKa (Strongest Basic)	7.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.33 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.96 m³·mol⁻¹	ChemAxon
Polarizability	27.95 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]+	161.303	30932474
DeepCCS	[M-H]-	158.945	30932474
DeepCCS	[M-2H]-	191.872	30932474
DeepCCS	[M+Na]+	167.396	30932474
AllCCS	[M+H]+	158.1	32859911
AllCCS	[M+H-H2O]+	154.3	32859911
AllCCS	[M+NH4]+	161.7	32859911
AllCCS	[M+Na]+	162.7	32859911
AllCCS	[M-H]-	163.9	32859911
AllCCS	[M+Na-2H]-	164.1	32859911
AllCCS	[M+HCOO]-	164.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methoxetamine	CCNC1(CCCCC1=O)C1=CC(OC)=CC=C1	2844.4	Standard polar	33892256
Methoxetamine	CCNC1(CCCCC1=O)C1=CC(OC)=CC=C1	2025.0	Standard non polar	33892256
Methoxetamine	CCNC1(CCCCC1=O)C1=CC(OC)=CC=C1	1869.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methoxetamine,1TMS,isomer #1	CCNC1(C2=CC=CC(OC)=C2)CCCC=C1O[Si](C)(C)C	2039.3	Semi standard non polar	33892256
Methoxetamine,1TMS,isomer #1	CCNC1(C2=CC=CC(OC)=C2)CCCC=C1O[Si](C)(C)C	2054.0	Standard non polar	33892256
Methoxetamine,1TMS,isomer #1	CCNC1(C2=CC=CC(OC)=C2)CCCC=C1O[Si](C)(C)C	2624.1	Standard polar	33892256
Methoxetamine,1TMS,isomer #2	CCN(C1(C2=CC=CC(OC)=C2)CCCCC1=O)[Si](C)(C)C	2053.5	Semi standard non polar	33892256
Methoxetamine,1TMS,isomer #2	CCN(C1(C2=CC=CC(OC)=C2)CCCCC1=O)[Si](C)(C)C	2136.9	Standard non polar	33892256
Methoxetamine,1TMS,isomer #2	CCN(C1(C2=CC=CC(OC)=C2)CCCCC1=O)[Si](C)(C)C	2667.2	Standard polar	33892256
Methoxetamine,2TMS,isomer #1	CCN(C1(C2=CC=CC(OC)=C2)CCCC=C1O[Si](C)(C)C)[Si](C)(C)C	2098.8	Semi standard non polar	33892256
Methoxetamine,2TMS,isomer #1	CCN(C1(C2=CC=CC(OC)=C2)CCCC=C1O[Si](C)(C)C)[Si](C)(C)C	2101.6	Standard non polar	33892256
Methoxetamine,2TMS,isomer #1	CCN(C1(C2=CC=CC(OC)=C2)CCCC=C1O[Si](C)(C)C)[Si](C)(C)C	2567.7	Standard polar	33892256
Methoxetamine,1TBDMS,isomer #1	CCNC1(C2=CC=CC(OC)=C2)CCCC=C1O[Si](C)(C)C(C)(C)C	2268.7	Semi standard non polar	33892256
Methoxetamine,1TBDMS,isomer #1	CCNC1(C2=CC=CC(OC)=C2)CCCC=C1O[Si](C)(C)C(C)(C)C	2247.5	Standard non polar	33892256
Methoxetamine,1TBDMS,isomer #1	CCNC1(C2=CC=CC(OC)=C2)CCCC=C1O[Si](C)(C)C(C)(C)C	2751.6	Standard polar	33892256
Methoxetamine,1TBDMS,isomer #2	CCN(C1(C2=CC=CC(OC)=C2)CCCCC1=O)[Si](C)(C)C(C)(C)C	2300.0	Semi standard non polar	33892256
Methoxetamine,1TBDMS,isomer #2	CCN(C1(C2=CC=CC(OC)=C2)CCCCC1=O)[Si](C)(C)C(C)(C)C	2374.0	Standard non polar	33892256
Methoxetamine,1TBDMS,isomer #2	CCN(C1(C2=CC=CC(OC)=C2)CCCCC1=O)[Si](C)(C)C(C)(C)C	2761.9	Standard polar	33892256
Methoxetamine,2TBDMS,isomer #1	CCN(C1(C2=CC=CC(OC)=C2)CCCC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2556.5	Semi standard non polar	33892256
Methoxetamine,2TBDMS,isomer #1	CCN(C1(C2=CC=CC(OC)=C2)CCCC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2453.1	Standard non polar	33892256
Methoxetamine,2TBDMS,isomer #1	CCN(C1(C2=CC=CC(OC)=C2)CCCC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2760.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methoxetamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-1900000000-5d22df9f974e65a7030c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methoxetamine 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 - Methoxetamine 10V, Positive-QTOF	splash10-0002-0090000000-2bcd4f577430b36f2e7c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxetamine 20V, Positive-QTOF	splash10-000t-1490000000-385a430dee2e53eb8457	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxetamine 40V, Positive-QTOF	splash10-03gi-1900000000-593689cfb2b178fdcbc3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxetamine 10V, Negative-QTOF	splash10-0002-0090000000-68f4fe45a8098024741f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxetamine 20V, Negative-QTOF	splash10-0002-0390000000-cb34f934df2cc4c1497f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxetamine 40V, Negative-QTOF	splash10-0006-8930000000-ca03fb0bb66277ac416e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxetamine 10V, Positive-QTOF	splash10-0udi-0390000000-0052ae5f53e425dc5a40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxetamine 20V, Positive-QTOF	splash10-0uds-3960000000-52a4ba61fd9b693b41da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxetamine 40V, Positive-QTOF	splash10-0fdt-6910000000-9ae5a69bbeefb3930bd6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxetamine 10V, Negative-QTOF	splash10-0002-0090000000-733a4d1b5ecb009c2abe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxetamine 20V, Negative-QTOF	splash10-0uki-2950000000-021008687ebe6201a9fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxetamine 40V, Negative-QTOF	splash10-03dr-3910000000-99a3ede645c66017e096	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

24721792

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52911279

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 Methoxetamine (HMDB0254541)

MOL for HMDB0254541 (Methoxetamine)

3D MOL for HMDB0254541 (Methoxetamine)

3D SDF for HMDB0254541 (Methoxetamine)

3D-SDF for HMDB0254541 (Methoxetamine)

PDB for HMDB0254541 (Methoxetamine)

3D PDB for HMDB0254541 (Methoxetamine)

SMILES for HMDB0254541 (Methoxetamine)

INCHI for HMDB0254541 (Methoxetamine)

Structure for HMDB0254541 (Methoxetamine)

3D Structure for HMDB0254541 (Methoxetamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra