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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:03:29 UTC

Update Date

2021-09-14 15:45:14 UTC

HMDB ID

HMDB0060852

Secondary Accession Numbers

HMDB60852

Metabolite Identification

Common Name

N,O-Didesmethylvenlafaxine

Description

N,O-Didesmethylvenlafaxine, also known as N,O-didesvenlafaxine, belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. N,O-Didesmethylvenlafaxine is a very strong basic compound (based on its pKa). Within humans, N,O-didesmethylvenlafaxine participates in a number of enzymatic reactions. In particular, N,O-didesmethylvenlafaxine and formaldehyde can be biosynthesized from O-desmethylvenlafaxine; which is catalyzed by the enzymes cytochrome P450 3A4 and cytochrome P450 2C19. In addition, N,O-didesmethylvenlafaxine and formaldehyde can be biosynthesized from N-desmethylvenlafaxine through its interaction with the enzymes cytochrome P450 2C19 and cytochrome P450 2D6. In humans, N,O-didesmethylvenlafaxine is involved in venlafaxine metabolism pathway. It works by blocking the transporter reuptake proteins for key neurotransmitters affecting mood, thereby leaving more active neurotransmitters in the synapse.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0060852
     RDKit          3D
N,O-Didesmethylvenlafaxine
 41 42  0  0  0  0  0  0  0  0999 V2000
   -1.2543    3.5097   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    2.4501   -1.6613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    1.1583   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    0.5551   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.7803    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -1.7271   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -2.9521   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -3.2870    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742   -4.5178    1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492   -2.3463    1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -1.1205    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.6172   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    1.9818   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -0.1801   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888   -0.6165   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.4454    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    0.5915    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332    0.1807    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    3.9854   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    3.1693    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    4.2396   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.7197   -2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    1.2888   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    0.4549   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100    1.2336    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -1.5443   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831   -3.7429   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -4.7714    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -2.5417    2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -0.3996    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    2.2250   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -1.1335   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.4332   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -0.8956   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -1.5097   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    1.4040   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    0.0434    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336   -0.0791    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    1.6317    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.7210    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -0.8939    1.3558 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
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11  5  1  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
M  END

  Mrv1652305211922512D          

 18 19  0  0  1  0            999 V2000
    2.1624    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060852

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCC(C1=CC=C(O)C=C1)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3

> <INCHI_KEY>
MMSWXJSQCAEDLK-UHFFFAOYSA-N

> <FORMULA>
C15H23NO2

> <MOLECULAR_WEIGHT>
249.3486

> <EXACT_MASS>
249.172878985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.62221693676841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.739223776213453

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.45698467892566

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.28688461570044

> <JCHEM_PKA_STRONGEST_BASIC>
9.566673673388248

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
73.24719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060852
     RDKit          3D
N,O-Didesmethylvenlafaxine
 41 42  0  0  0  0  0  0  0  0999 V2000
   -1.2543    3.5097   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    2.4501   -1.6613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    1.1583   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    0.5551   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.7803    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -1.7271   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -2.9521   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -3.2870    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742   -4.5178    1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492   -2.3463    1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -1.1205    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.6172   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    1.9818   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -0.1801   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888   -0.6165   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.4454    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    0.5915    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332    0.1807    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    3.9854   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    3.1693    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    4.2396   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.7197   -2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    1.2888   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    0.4549   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100    1.2336    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -1.5443   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831   -3.7429   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -4.7714    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -2.5417    2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -0.3996    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    2.2250   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -1.1335   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.4332   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -0.8956   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -1.5097   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    1.4040   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    0.0434    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336   -0.0791    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    1.6317    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.7210    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -0.8939    1.3558 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
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11  5  1  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
M  END

HEADER    PROTEIN                                 21-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAY-19         0                                  
HETATM    1  O   UNK     0       4.037   0.206   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      11.737   0.206   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       5.577   2.874   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.807  -1.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.577   0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.473  -1.898   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.140  -1.898   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.473  -3.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.140  -3.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.807  -4.208   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.807   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.117   0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.887   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.887  -1.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.807   4.208   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.427   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.427  -1.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.197   0.206   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2   18                                                            
CONECT    3   11   15                                                       
CONECT    4    1    5    6    7                                             
CONECT    5    4   11   12                                                  
CONECT    6    4    8                                                       
CONECT    7    4    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   10                                                       
CONECT   10    8    9                                                       
CONECT   11    3    5                                                       
CONECT   12    5   13   14                                                  
CONECT   13   12   16                                                       
CONECT   14   12   17                                                       
CONECT   15    3                                                            
CONECT   16   13   18                                                       
CONECT   17   14   18                                                       
CONECT   18    2   16   17                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0060852
HETATM    1  C1  UNL     1      -1.254   3.510  -0.781  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.903   2.450  -1.661  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.407   1.158  -1.346  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.802   0.555  -0.107  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.353  -0.780   0.184  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.582  -1.727  -0.777  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.083  -2.952  -0.415  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.372  -3.287   0.885  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.874  -4.518   1.245  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.149  -2.346   1.869  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.646  -1.121   1.489  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.697   0.617  -0.111  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.042   1.982  -0.190  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.389  -0.180  -1.149  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.789  -0.617  -0.683  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.456   0.445   0.144  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.671   0.592   1.427  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.233   0.181   1.260  1.00  0.00           C  
HETATM   19  H1  UNL     1      -2.186   3.985  -1.162  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.389   3.169   0.260  1.00  0.00           H  
HETATM   21  H3  UNL     1      -0.418   4.240  -0.772  1.00  0.00           H  
HETATM   22  H4  UNL     1      -0.855   2.720  -2.644  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.512   1.289  -1.137  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.388   0.455  -2.207  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.110   1.234   0.745  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.389  -1.544  -1.824  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.283  -3.743  -1.147  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.087  -4.771   2.179  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.354  -2.542   2.911  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.483  -0.400   2.309  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.413   2.225  -1.073  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.893  -1.133  -1.396  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.589   0.433  -2.070  1.00  0.00           H  
HETATM   34  H16 UNL     1       3.383  -0.896  -1.585  1.00  0.00           H  
HETATM   35  H17 UNL     1       2.671  -1.510  -0.035  1.00  0.00           H  
HETATM   36  H18 UNL     1       3.585   1.404  -0.390  1.00  0.00           H  
HETATM   37  H19 UNL     1       4.482   0.043   0.372  1.00  0.00           H  
HETATM   38  H20 UNL     1       3.134  -0.079   2.178  1.00  0.00           H  
HETATM   39  H21 UNL     1       2.760   1.632   1.842  1.00  0.00           H  
HETATM   40  H22 UNL     1       0.627   0.721   2.010  1.00  0.00           H  
HETATM   41  H23 UNL     1       1.067  -0.894   1.356  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22
CONECT    3    4   23   24
CONECT    4    5   12   25
CONECT    5    6    6   11
CONECT    6    7   26
CONECT    7    8    8   27
CONECT    8    9   10
CONECT    9   28
CONECT   10   11   11   29
CONECT   11   30
CONECT   12   13   14   18
CONECT   13   31
CONECT   14   15   32   33
CONECT   15   16   34   35
CONECT   16   17   36   37
CONECT   17   18   38   39
CONECT   18   40   41
END

HMDB0060852
     RDKit          3D
N,O-Didesmethylvenlafaxine
 41 42  0  0  0  0  0  0  0  0999 V2000
   -1.2543    3.5097   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    2.4501   -1.6613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    1.1583   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    0.5551   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.7803    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -1.7271   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -2.9521   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -3.2870    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742   -4.5178    1.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492   -2.3463    1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -1.1205    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.6172   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    1.9818   -0.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -0.1801   -1.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888   -0.6165   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.4454    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    0.5915    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332    0.1807    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    3.9854   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    3.1693    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    4.2396   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.7197   -2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    1.2888   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    0.4549   -2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100    1.2336    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -1.5443   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831   -3.7429   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -4.7714    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -2.5417    2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -0.3996    2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    2.2250   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -1.1335   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    0.4332   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -0.8956   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -1.5097   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    1.4040   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    0.0434    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336   -0.0791    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    1.6317    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.7210    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -0.8939    1.3558 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
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11  5  1  0
 18 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Desmethyldesvenlafaxine	ChEBI
4-[1-(1-Hydroxycyclohexyl)-2-(methylamino)ethyl]phenol	HMDB
N,O-Didesvenlafaxine	HMDB
N,O-Didesmethylvenlafaxine	HMDB

Chemical Formula

C₁₅H₂₃NO₂

Average Molecular Weight

249.3486

Monoisotopic Molecular Weight

249.172878985

IUPAC Name

4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol

Traditional Name

4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol

CAS Registry Number

135308-74-6

SMILES

CNCC(C1=CC=C(O)C=C1)C1(O)CCCCC1

InChI Identifier

InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3

InChI Key

MMSWXJSQCAEDLK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclohexanols

Alternative Parents

Substituents

Cyclohexanol
Phenol
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
1,3-aminoalcohol
Cyclic alcohol
Secondary amine
Secondary aliphatic amine
Amine
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:83529 )
secondary amino compound (CHEBI:83529 )
cyclohexanols (CHEBI:83529 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060852)

Organ

Kidney (HMDB: HMDB0060852)
Liver (HMDB: HMDB0060852)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060852)

Cellular substructure

Cytoplasm (HMDB: HMDB0060852)

Source

Endogenous

Endogenous (HMDB: HMDB0060852)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Venlafaxine Metabolism Pathway (PathBank: SMP0000636)

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
Water Solubility	0.3 g/L	ALOGPS
logP	2.08	ALOGPS
logP	1.74	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	52.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.25 m³·mol⁻¹	ChemAxon
Polarizability	28.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	160.167	31661259
DarkChem	[M-H]-	158.39	31661259
DeepCCS	[M+H]+	161.763	30932474
DeepCCS	[M-H]-	159.405	30932474
DeepCCS	[M-2H]-	192.317	30932474
DeepCCS	[M+Na]+	167.856	30932474
AllCCS	[M+H]+	160.0	32859911
AllCCS	[M+H-H2O]+	156.3	32859911
AllCCS	[M+NH4]+	163.5	32859911
AllCCS	[M+Na]+	164.5	32859911
AllCCS	[M-H]-	164.9	32859911
AllCCS	[M+Na-2H]-	165.2	32859911
AllCCS	[M+HCOO]-	165.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,O-Didesmethylvenlafaxine	CNCC(C1=CC=C(O)C=C1)C1(O)CCCCC1	2566.5	Standard polar	33892256
N,O-Didesmethylvenlafaxine	CNCC(C1=CC=C(O)C=C1)C1(O)CCCCC1	2144.5	Standard non polar	33892256
N,O-Didesmethylvenlafaxine	CNCC(C1=CC=C(O)C=C1)C1(O)CCCCC1	2161.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N,O-Didesmethylvenlafaxine,1TMS,isomer #1	CNCC(C1=CC=C(O[Si](C)(C)C)C=C1)C1(O)CCCCC1	2195.3	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine,1TMS,isomer #2	CNCC(C1=CC=C(O)C=C1)C1(O[Si](C)(C)C)CCCCC1	2215.4	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine,1TMS,isomer #3	CN(CC(C1=CC=C(O)C=C1)C1(O)CCCCC1)[Si](C)(C)C	2384.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine,2TMS,isomer #1	CNCC(C1=CC=C(O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1	2147.0	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine,2TMS,isomer #2	CN(CC(C1=CC=C(O[Si](C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C	2330.1	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine,2TMS,isomer #3	CN(CC(C1=CC=C(O)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	2387.4	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine,3TMS,isomer #1	CN(CC(C1=CC=C(O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	2337.6	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine,3TMS,isomer #1	CN(CC(C1=CC=C(O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	2314.4	Standard non polar	33892256
N,O-Didesmethylvenlafaxine,3TMS,isomer #1	CN(CC(C1=CC=C(O[Si](C)(C)C)C=C1)C1(O[Si](C)(C)C)CCCCC1)[Si](C)(C)C	2466.8	Standard polar	33892256
N,O-Didesmethylvenlafaxine,1TBDMS,isomer #1	CNCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1	2464.7	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine,1TBDMS,isomer #2	CNCC(C1=CC=C(O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	2459.0	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine,1TBDMS,isomer #3	CN(CC(C1=CC=C(O)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	2606.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine,2TBDMS,isomer #1	CNCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1	2647.4	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine,2TBDMS,isomer #2	CN(CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1(O)CCCCC1)[Si](C)(C)C(C)(C)C	2820.0	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine,2TBDMS,isomer #3	CN(CC(C1=CC=C(O)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1)[Si](C)(C)C(C)(C)C	2867.8	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine,3TBDMS,isomer #1	CN(CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1)[Si](C)(C)C(C)(C)C	3074.3	Semi standard non polar	33892256
N,O-Didesmethylvenlafaxine,3TBDMS,isomer #1	CN(CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1)[Si](C)(C)C(C)(C)C	2918.4	Standard non polar	33892256
N,O-Didesmethylvenlafaxine,3TBDMS,isomer #1	CN(CC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C1(O[Si](C)(C)C(C)(C)C)CCCCC1)[Si](C)(C)C(C)(C)C	2748.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N,O-Didesmethylvenlafaxine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9110000000-cbd10b1dd6d4905b23e7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,O-Didesmethylvenlafaxine GC-MS (2 TMS) - 70eV, Positive	splash10-0096-9426000000-61a7872d2c122cd397a7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,O-Didesmethylvenlafaxine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-QTOF , positive-QTOF	splash10-0udi-0090000000-18b0ff9f4effb427c850	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-QTOF , positive-QTOF	splash10-0f89-0690000000-76320180caa85165ea30	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-QTOF , positive-QTOF	splash10-001i-0900000000-972812599a864da2c2d6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-QTOF , positive-QTOF	splash10-001i-0900000000-71e0dd0536493974cab3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-QTOF , positive-QTOF	splash10-001l-0900000000-128aee8e6952b29a0c04	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-ITFT , positive-QTOF	splash10-001i-0090000000-53bef76e53f1bb71dc48	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-ITFT , positive-QTOF	splash10-0udi-0090000000-a2152632c4f5d9dd0fdc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-ITFT , positive-QTOF	splash10-0f89-0190000000-14f268c2233e093057be	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-ITFT , positive-QTOF	splash10-0kai-0930000000-492c20d8ef104c812bc4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-ITFT , positive-QTOF	splash10-0a59-0900000000-270526729348694faec5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-ITFT , positive-QTOF	splash10-0a4i-0900000000-49d9cecee89a0891f2a4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-ITFT , positive-QTOF	splash10-0a4i-1900000000-98ff40e65ce934d72ad7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-ITFT , positive-QTOF	splash10-0udi-0090000000-f48491c9fc80a5afefe2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-ITFT , positive-QTOF	splash10-0ue9-0190000000-fd853c2050c38ad4402e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-ITFT , positive-QTOF	splash10-0kai-0940000000-15959e593351a407bd4c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-ITFT , positive-QTOF	splash10-0a59-0900000000-e5e2cf0da0edf47ab09a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-ITFT , positive-QTOF	splash10-0a59-1900000000-8094ea6607b59d8d36b9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-ITFT , positive-QTOF	splash10-0a4i-1900000000-1e5db5ab45ceb1c314da	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine LC-ESI-ITFT , positive-QTOF	splash10-001i-0090000000-b79dbb6b27e563ee2ea2	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine 10V, Positive-QTOF	splash10-0ue9-0090000000-79c59109bf3cfab20db1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine 20V, Positive-QTOF	splash10-0uxr-3190000000-c1cae5e86c59e8ff41f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine 40V, Positive-QTOF	splash10-1003-9120000000-b8993698d8a165df7822	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine 10V, Negative-QTOF	splash10-0002-1090000000-5e188699f1113797b84d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine 20V, Negative-QTOF	splash10-0f7k-1490000000-4c22c19ddc61f12e910d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,O-Didesmethylvenlafaxine 40V, Negative-QTOF	splash10-0536-9820000000-a44af91c9bb5b55cb2a5	2016-08-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Venlafaxine Metabolism Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3451347

PDB ID

Not Available

ChEBI ID

83529

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

Not Available

Showing metabocard for N,O-Didesmethylvenlafaxine (HMDB0060852)

MOL for HMDB0060852 (N,O-Didesmethylvenlafaxine)

3D MOL for HMDB0060852 (N,O-Didesmethylvenlafaxine)

3D SDF for HMDB0060852 (N,O-Didesmethylvenlafaxine)

3D-SDF for HMDB0060852 (N,O-Didesmethylvenlafaxine)

PDB for HMDB0060852 (N,O-Didesmethylvenlafaxine)

3D PDB for HMDB0060852 (N,O-Didesmethylvenlafaxine)

SMILES for HMDB0060852 (N,O-Didesmethylvenlafaxine)

INCHI for HMDB0060852 (N,O-Didesmethylvenlafaxine)

Structure for HMDB0060852 (N,O-Didesmethylvenlafaxine)

3D Structure for HMDB0060852 (N,O-Didesmethylvenlafaxine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra