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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:57:33 UTC

Update Date

2021-09-26 23:16:55 UTC

HMDB ID

HMDB0259401

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ultram

Description

2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol 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 a significant number of articles have been published on 2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ultram is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ultram 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

HMDB0259401
     RDKit          3D
Ultram
 44 45  0  0  0  0  0  0  0  0999 V2000
    5.0161    2.1826   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    1.7520   -1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    0.8737   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    0.4174    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -0.4387    1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -0.8353    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.3889    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -0.9325    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.8650    1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -2.4648   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -3.1753    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -2.5017   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -1.5165   -1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -0.3824   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    0.4328   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    1.6316    0.5293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    2.5362   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770    2.2451    1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    0.4601   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390    1.3622   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390    3.0869   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957    2.4435    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    0.7087    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.7858    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -1.5078    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.0834    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -2.7804    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -2.6865   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -3.2542    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -4.1985   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -3.2770   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -2.0672    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -1.1071   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -2.0674   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804    0.2921   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549   -0.1431    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    0.7979   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    3.5892   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    2.3897   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    2.3437   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386    2.1531    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    1.6488    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384    3.2916    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    0.8203   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  7 19  2  0
 19  3  1  0
 14  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
M  END


  Mrv1652309112123312D          

 19 20  0  0  0  0            999 V2000
    3.1850   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -1.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    0.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   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
  2  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
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 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
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259401

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(=C1)C1(O)CCCCC1CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3

> <INCHI_KEY>
TVYLLZQTGLZFBW-UHFFFAOYSA-N

> <FORMULA>
C16H25NO2

> <MOLECULAR_WEIGHT>
263.381

> <EXACT_MASS>
263.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.54059590024398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.4498614993333323

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.79521779464169

> <JCHEM_PKA_STRONGEST_BASIC>
9.231111081713522

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
78.2692

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tramadol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259401
     RDKit          3D
Ultram
 44 45  0  0  0  0  0  0  0  0999 V2000
    5.0161    2.1826   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    1.7520   -1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    0.8737   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    0.4174    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -0.4387    1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -0.8353    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.3889    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -0.9325    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.8650    1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -2.4648   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -3.1753    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -2.5017   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -1.5165   -1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -0.3824   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    0.4328   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    1.6316    0.5293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    2.5362   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770    2.2451    1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    0.4601   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390    1.3622   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390    3.0869   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957    2.4435    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    0.7087    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.7858    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -1.5078    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.0834    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -2.7804    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -2.6865   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -3.2542    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -4.1985   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -3.2770   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -2.0672    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -1.1071   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -2.0674   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804    0.2921   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549   -0.1431    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    0.7979   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    3.5892   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    2.3897   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    2.3437   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386    2.1531    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    1.6488    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384    3.2916    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    0.8203   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  7 19  2  0
 19  3  1  0
 14  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  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       5.945  -2.130   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.612  -2.900   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.612  -4.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.278  -2.130   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.944  -2.900   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.611  -5.210   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.723  -4.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.723  -2.900   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.611  -2.130   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.112  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.651  -0.716   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.374   0.643   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.558   1.949   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.019   1.896   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.704   0.536   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.913   0.697   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.729  -0.609   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11   19                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   13   18                                                       
CONECT   18   17                                                            
CONECT   19   10                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0259401
HETATM    1  C1  UNL     1       5.016   2.183  -0.971  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.686   1.752  -1.194  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.051   0.874  -0.317  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.739   0.417   0.791  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.091  -0.439   1.644  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.803  -0.835   1.409  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.077  -0.389   0.284  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.261  -0.933   0.172  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.850  -0.865   1.465  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.085  -2.465  -0.023  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.384  -3.175   0.178  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.504  -2.502  -0.606  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.874  -1.517  -1.558  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.231  -0.382  -0.784  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.353   0.433  -0.172  1.00  0.00           C  
HETATM   16  N1  UNL     1      -1.861   1.632   0.529  1.00  0.00           N  
HETATM   17  C14 UNL     1      -1.438   2.536  -0.561  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.077   2.245   1.089  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.737   0.460  -0.548  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.739   1.362  -1.203  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.239   3.087  -1.604  1.00  0.00           H  
HETATM   22  H3  UNL     1       5.196   2.444   0.115  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.776   0.709   1.017  1.00  0.00           H  
HETATM   24  H5  UNL     1       3.659  -0.786   2.516  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.361  -1.508   2.139  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.438  -0.083   1.938  1.00  0.00           H  
HETATM   27  H8  UNL     1       0.590  -2.780   0.791  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.427  -2.687  -0.976  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.660  -3.254   1.254  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.260  -4.198  -0.258  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.094  -3.277  -1.157  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.203  -2.067   0.107  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.664  -1.107  -2.260  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.109  -2.067  -2.153  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.780   0.292  -1.555  1.00  0.00           H  
HETATM   36  H17 UNL     1      -2.955  -0.143   0.548  1.00  0.00           H  
HETATM   37  H18 UNL     1      -3.059   0.798  -0.939  1.00  0.00           H  
HETATM   38  H19 UNL     1      -1.544   3.589  -0.265  1.00  0.00           H  
HETATM   39  H20 UNL     1      -2.181   2.390  -1.417  1.00  0.00           H  
HETATM   40  H21 UNL     1      -0.442   2.344  -0.940  1.00  0.00           H  
HETATM   41  H22 UNL     1      -3.939   2.153   0.392  1.00  0.00           H  
HETATM   42  H23 UNL     1      -3.347   1.649   1.993  1.00  0.00           H  
HETATM   43  H24 UNL     1      -2.838   3.292   1.347  1.00  0.00           H  
HETATM   44  H25 UNL     1       1.245   0.820  -1.415  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   23
CONECT    5    6    6   24
CONECT    6    7   25
CONECT    7    8   19   19
CONECT    8    9   10   14
CONECT    9   26
CONECT   10   11   27   28
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   14   33   34
CONECT   14   15   35
CONECT   15   16   36   37
CONECT   16   17   18
CONECT   17   38   39   40
CONECT   18   41   42   43
CONECT   19   44
END

HMDB0259401
     RDKit          3D
Ultram
 44 45  0  0  0  0  0  0  0  0999 V2000
    5.0161    2.1826   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863    1.7520   -1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    0.8737   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    0.4174    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -0.4387    1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -0.8353    1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -0.3889    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -0.9325    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -0.8650    1.4648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -2.4648   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -3.1753    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -2.5017   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -1.5165   -1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -0.3824   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    0.4328   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    1.6316    0.5293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384    2.5362   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0770    2.2451    1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    0.4601   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390    1.3622   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390    3.0869   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957    2.4435    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    0.7087    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.7858    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -1.5078    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378   -0.0834    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -2.7804    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -2.6865   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -3.2542    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -4.1985   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -3.2770   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -2.0672    0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -1.1071   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -2.0674   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804    0.2921   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549   -0.1431    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    0.7979   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    3.5892   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    2.3897   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    2.3437   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386    2.1531    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    1.6488    1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384    3.2916    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    0.8203   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  7 19  2  0
 19  3  1  0
 14  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Adolonta	MeSH
Amadol	MeSH
Biodalgic	MeSH
Biokanol	MeSH
Contramal	MeSH
Jutadol	MeSH
MTW Tramadol	MeSH
MTW-Tramadol	MeSH
MTWTramadol	MeSH
Nobligan	MeSH
Prontofort	MeSH
Ranitidin 1a pharma	MeSH
Takadol	MeSH
Theradol	MeSH
Tiral	MeSH
Topalgic	MeSH
Tradol	MeSH
Tradol puren	MeSH
Tradol-puren	MeSH
TradolPuren	MeSH
Tradonal	MeSH
Tralgiol	MeSH
Trama 1a pharma	MeSH
Trama abz	MeSH
Trama dorsch	MeSH
Trama KD	MeSH
Trama-dorsch	MeSH
TramaDorsch	MeSH
Tramabeta	MeSH
Tramadin	MeSH
Tramadoc	MeSH
Tramadol	MeSH
Tramadol 1a	MeSH
Tramadol al	MeSH
Tramadol asta medica	MeSH
Tramadol basics	MeSH
Tramadol bayvit	MeSH
Tramadol bexal	MeSH
Tramadol cinfa	MeSH
Tramadol dolgit	MeSH
Tramadol edigen	MeSH
Tramadol hameln	MeSH
Tramadol heumann	MeSH
Tramadol hydrochloride	MeSH
Tramadol kern	MeSH
Tramadol lichtenstein	MeSH
Tramadol lindo	MeSH
Tramadol mabo	MeSH
Tramadol normon	MeSH
Tramadol PB	MeSH
Tramadol ratiopharm	MeSH
Tramadol stada	MeSH
Tramadol acis	MeSH
Tramadol-dolgit	MeSH
Tramadol-hameln	MeSH
Tramadol-ratiopharm	MeSH
TramadolDolgit	MeSH
TramadolHameln	MeSH
Tramadolor	MeSH
Tramadolratiopharm	MeSH
Tramadura	MeSH
Tramagetic	MeSH
Tramagit	MeSH
Tramake	MeSH
Tramal	MeSH
Tramex	MeSH
Tramundin	MeSH
Trasedal	MeSH
Xymel 50	MeSH
Zamudol	MeSH
Zumalgic	MeSH
Zydol	MeSH
Zytram	MeSH

Chemical Formula

C₁₆H₂₅NO₂

Average Molecular Weight

263.381

Monoisotopic Molecular Weight

263.188529049

IUPAC Name

2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol

Traditional Name

tramadol

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(=C1)C1(O)CCCCC1CN(C)C

InChI Identifier

InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3

InChI Key

TVYLLZQTGLZFBW-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
Cyclohexanol
Aralkylamine
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Ether
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Alcohol
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tertiary alcohol (CHEBI:75722 )
tertiary amino compound (CHEBI:75722 )
aromatic ether (CHEBI:75722 )

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	2.71	ALOGPS
logP	2.45	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	13.8	ChemAxon
pKa (Strongest Basic)	9.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.7 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	78.27 m³·mol⁻¹	ChemAxon
Polarizability	30.54 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]+	168.41	30932474
DeepCCS	[M-H]-	166.052	30932474
DeepCCS	[M-2H]-	198.938	30932474
DeepCCS	[M+Na]+	174.503	30932474
AllCCS	[M+H]+	164.3	32859911
AllCCS	[M+H-H2O]+	160.9	32859911
AllCCS	[M+NH4]+	167.6	32859911
AllCCS	[M+Na]+	168.5	32859911
AllCCS	[M-H]-	167.3	32859911
AllCCS	[M+Na-2H]-	167.7	32859911
AllCCS	[M+HCOO]-	168.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ultram	COC1=CC=CC(=C1)C1(O)CCCCC1CN(C)C	2605.5	Standard polar	33892256
Ultram	COC1=CC=CC(=C1)C1(O)CCCCC1CN(C)C	1993.7	Standard non polar	33892256
Ultram	COC1=CC=CC(=C1)C1(O)CCCCC1CN(C)C	1965.3	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 - Ultram GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9650000000-250d842ef06233328170	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ultram GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ultram GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ultram GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ultram 10V, Positive-QTOF	splash10-0a4i-9020000000-e4f770c6110d66797727	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ultram 20V, Positive-QTOF	splash10-0a4i-9000000000-0bc53c20c7d80cdbb09c	2021-09-20	HMDB team, MONA	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

5322

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

75722

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 Ultram (HMDB0259401)

MOL for HMDB0259401 (Ultram)

3D MOL for HMDB0259401 (Ultram)

3D SDF for HMDB0259401 (Ultram)

3D-SDF for HMDB0259401 (Ultram)

PDB for HMDB0259401 (Ultram)

3D PDB for HMDB0259401 (Ultram)

SMILES for HMDB0259401 (Ultram)

INCHI for HMDB0259401 (Ultram)

Structure for HMDB0259401 (Ultram)

3D Structure for HMDB0259401 (Ultram)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra