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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:32:17 UTC

Update Date

2021-09-26 23:04:10 UTC

HMDB ID

HMDB0251893

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Eptazocine

Description

Eptazocine belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review a small amount of articles have been published on Eptazocine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Eptazocine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Eptazocine 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

HMDB0251893
     RDKit          3D
Eptazocine
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.0735    0.6314    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.1310    0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241    0.8745   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    0.3978   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -0.7003   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011   -1.8013   -1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -1.2104    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    0.0726    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -0.0301    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    0.0269    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    0.4061    1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    0.4730    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    0.1745   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    0.2517   -1.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -0.1964   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -0.2737   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    0.2243    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349    0.5681    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365    0.0639   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.7043   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047    1.9760   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    0.9737   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    0.1433   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    1.2867   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -2.3450   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -1.3433   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -2.4591   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -2.0295    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.5425   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    1.0087    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -0.9850    2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.7846    2.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    0.6322    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    0.7689    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606    1.1016   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -0.4317   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -0.5484    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    1.2206    1.8068 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17  2  1  0
 16  5  1  0
 16 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
M  END

  Mrv1652309112111322D          

 17 19  0  0  0  0            999 V2000
    0.6486   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199    0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    0.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668    1.7736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    2.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    1.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013    2.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4077    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    0.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    0.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251893

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC2(C)CC(CC3=C2C=C(O)C=C3)C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15/h3-4,8,11,17H,5-7,9-10H2,1-2H3

> <INCHI_KEY>
ZOWQTJXNFTWSCS-UHFFFAOYSA-N

> <FORMULA>
C15H21NO

> <MOLECULAR_WEIGHT>
231.339

> <EXACT_MASS>
231.1623143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.940603343547853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,11-dimethyl-11-azatricyclo[7.4.1.0^{2,7}]tetradeca-2(7),3,5-trien-4-ol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.304831485749208

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.774514872096804

> <JCHEM_PKA_STRONGEST_BASIC>
10.650969704162193

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
70.94030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,11-dimethyl-11-azatricyclo[7.4.1.0^{2,7}]tetradeca-2(7),3,5-trien-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251893
     RDKit          3D
Eptazocine
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.0735    0.6314    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.1310    0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241    0.8745   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    0.3978   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -0.7003   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011   -1.8013   -1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -1.2104    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    0.0726    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -0.0301    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    0.0269    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    0.4061    1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    0.4730    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    0.1745   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    0.2517   -1.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -0.1964   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -0.2737   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    0.2243    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349    0.5681    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365    0.0639   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.7043   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047    1.9760   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    0.9737   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    0.1433   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    1.2867   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -2.3450   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -1.3433   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -2.4591   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -2.0295    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.5425   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    1.0087    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -0.9850    2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.7846    2.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    0.6322    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    0.7689    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606    1.1016   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -0.4317   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -0.5484    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    1.2206    1.8068 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17  2  1  0
 16  5  1  0
 16 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.211  -0.203   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.904   1.172   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.433   0.992   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.721   1.836   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.165   3.311   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.557   4.726   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.181   5.419   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.012   3.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.682   5.066   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.761   3.832   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.849   2.294   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.439   1.450   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.815   2.143   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.902   3.680   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.614   4.525   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.102   1.298   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.702   3.398   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
CONECT   17    5                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0251893
HETATM    1  C1  UNL     1      -4.074   0.631   0.039  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.716   0.131   0.017  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.924   0.874  -0.903  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.658   0.398  -1.432  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.134  -0.700  -0.833  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.501  -1.801  -1.792  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.687  -1.210   0.332  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.805   0.073   1.182  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.287  -0.030   2.119  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.481   0.027   1.199  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.721   0.406   1.726  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.826   0.473   0.914  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.748   0.175  -0.419  1.00  0.00           C  
HETATM   14  O1  UNL     1       4.875   0.252  -1.207  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.548  -0.196  -0.947  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.408  -0.274  -0.148  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.226   0.224   1.427  1.00  0.00           C  
HETATM   18  H1  UNL     1      -4.535   0.568   1.029  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.636   0.064  -0.743  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.019   1.704  -0.302  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.905   1.976  -0.598  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.630   0.974  -1.801  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.718   0.143  -2.539  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.052   1.287  -1.457  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.362  -2.345  -1.357  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.824  -1.343  -2.731  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.379  -2.459  -1.938  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.195  -2.030   0.871  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.640  -1.542  -0.079  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.570   1.009   0.578  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.331  -0.985   2.719  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.313   0.785   2.863  1.00  0.00           H  
HETATM   33  H16 UNL     1       2.742   0.632   2.774  1.00  0.00           H  
HETATM   34  H17 UNL     1       4.786   0.769   1.332  1.00  0.00           H  
HETATM   35  H18 UNL     1       5.161   1.102  -1.702  1.00  0.00           H  
HETATM   36  H19 UNL     1       2.496  -0.432  -2.008  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.722  -0.548   2.007  1.00  0.00           H  
HETATM   38  H21 UNL     1      -2.558   1.221   1.807  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   17
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6    7   16
CONECT    6   25   26   27
CONECT    7    8   28   29
CONECT    8    9   17   30
CONECT    9   10   31   32
CONECT   10   11   11   16
CONECT   11   12   33
CONECT   12   13   13   34
CONECT   13   14   15
CONECT   14   35
CONECT   15   16   16   36
CONECT   17   37   38
END

HMDB0251893
     RDKit          3D
Eptazocine
 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.0735    0.6314    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.1310    0.0174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241    0.8745   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    0.3978   -1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -0.7003   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011   -1.8013   -1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -1.2104    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    0.0726    1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -0.0301    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    0.0269    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    0.4061    1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    0.4730    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    0.1745   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    0.2517   -1.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -0.1964   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -0.2737   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    0.2243    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349    0.5681    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365    0.0639   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.7043   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047    1.9760   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    0.9737   -1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    0.1433   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    1.2867   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -2.3450   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -1.3433   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -2.4591   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -2.0295    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.5425   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    1.0087    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -0.9850    2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.7846    2.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    0.6322    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    0.7689    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606    1.1016   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -0.4317   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -0.5484    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    1.2206    1.8068 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  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8 17  1  0
 17  2  1  0
 16  5  1  0
 16 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  6 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₁NO

Average Molecular Weight

231.339

Monoisotopic Molecular Weight

231.1623143

IUPAC Name

1,11-dimethyl-11-azatricyclo[7.4.1.0^{2,7}]tetradeca-2(7),3,5-trien-4-ol

Traditional Name

1,11-dimethyl-11-azatricyclo[7.4.1.0^{2,7}]tetradeca-2(7),3,5-trien-4-ol

CAS Registry Number

Not Available

SMILES

CN1CCC2(C)CC(CC3=C2C=C(O)C=C3)C1

InChI Identifier

InChI=1S/C15H21NO/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15/h3-4,8,11,17H,5-7,9-10H2,1-2H3

InChI Key

ZOWQTJXNFTWSCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Azepane
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.82	ALOGPS
logP	2.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.77	ChemAxon
pKa (Strongest Basic)	10.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	70.94 m³·mol⁻¹	ChemAxon
Polarizability	26.94 Å³	ChemAxon
Number of Rings	3	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]+	160.464	30932474
DeepCCS	[M-H]-	158.106	30932474
DeepCCS	[M-2H]-	191.907	30932474
DeepCCS	[M+Na]+	166.803	30932474
AllCCS	[M+H]+	153.6	32859911
AllCCS	[M+H-H2O]+	149.7	32859911
AllCCS	[M+NH4]+	157.2	32859911
AllCCS	[M+Na]+	158.3	32859911
AllCCS	[M-H]-	162.1	32859911
AllCCS	[M+Na-2H]-	162.0	32859911
AllCCS	[M+HCOO]-	162.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eptazocine	CN1CCC2(C)CC(CC3=C2C=C(O)C=C3)C1	3104.6	Standard polar	33892256
Eptazocine	CN1CCC2(C)CC(CC3=C2C=C(O)C=C3)C1	1985.5	Standard non polar	33892256
Eptazocine	CN1CCC2(C)CC(CC3=C2C=C(O)C=C3)C1	2029.2	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 - Eptazocine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0609-1940000000-9d96baa044ff6d15391f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eptazocine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eptazocine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eptazocine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Eptazocine 10V, Positive-QTOF	splash10-001i-0090000000-5cfd05ea747f651278e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eptazocine 20V, Positive-QTOF	splash10-001i-0590000000-8efbbf13667571f7131d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eptazocine 40V, Positive-QTOF	splash10-00fr-5910000000-fe0ea076c0dfa1509d2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eptazocine 10V, Negative-QTOF	splash10-001i-0090000000-cf41a937501d1092930e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eptazocine 20V, Negative-QTOF	splash10-001i-0090000000-cf41a937501d1092930e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eptazocine 40V, Negative-QTOF	splash10-00di-0940000000-bbd50053ee7e21b70897	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

3133

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Eptazocine

METLIN ID

Not Available

PubChem Compound

3246

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 Eptazocine (HMDB0251893)

MOL for HMDB0251893 (Eptazocine)

3D MOL for HMDB0251893 (Eptazocine)

3D SDF for HMDB0251893 (Eptazocine)

3D-SDF for HMDB0251893 (Eptazocine)

PDB for HMDB0251893 (Eptazocine)

3D PDB for HMDB0251893 (Eptazocine)

SMILES for HMDB0251893 (Eptazocine)

INCHI for HMDB0251893 (Eptazocine)

Structure for HMDB0251893 (Eptazocine)

3D Structure for HMDB0251893 (Eptazocine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra