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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5)transporters (1) Show 6 proteins XML

enzymes (5)transporters (1) Show 6 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-10-16 12:40:06 UTC

Update Date

2022-03-07 02:49:25 UTC

HMDB ID

HMDB0005010

Secondary Accession Numbers

HMDB05010

Metabolite Identification

Common Name

Sertraline

Description

Sertraline is a selective serotonin uptake inhibitor that is used in the treatment of depression. Sertraline hydrochloride (also labeled under numerous brand names: Zoloft, Sertralin, Lustral, Apo-Sertral, Asentra, Gladem, Serlift, Stimuloton, Xydep, Serlain, Concorz) is an orally administered antidepressant of the selective serotonin reuptake inhibitor (SSRI) type. It was first approved by the Food and Drug Administration (FDA) in 1991. Sertraline is an odorless, white, sparingly soluble crystalline solid. The minimum effective dose is usually 50 mg per day (it can be still effective at 25 mg or 37.5 mg), but lower doses may be used in the initial weeks of treatment to acclimate the patient's body, especially the liver, to the drug and to minimize the severity of any side effects. Patients who do not experience relief of symptoms at 50 mg a day may have their dose increased, up to 200 mg a day. Sertraline (HCl) is used medically mainly to treat the symptoms of depression and anxiety. It is also prescribed for the treatment of obsessive-compulsive disorder (OCD), post-traumatic stress disorder (PTSD), premenstrual dysphoric disorder (PMDD), panic disorder (PD) and social phobia/social anxiety disorder. A study has shown that sertraline is an effective treatment for impulsive aggressive behavior in personality disordered patients.

Structure

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

HMDB0005010
     RDKit          3D
Sertraline
 37 39  0  0  0  0  0  0  0  0999 V2000
    4.2072   -1.3734   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -0.6247    0.4813 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    0.1160   -0.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6864   -0.8144   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -1.2506   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -0.0533   -0.8066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9395   -0.3537   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -1.2575    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -1.5232    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -0.8968    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3318   -1.2610    0.4907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    0.0082   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043    0.8126   -1.7690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    0.2619   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543    0.9471    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    1.7918    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    2.6845    1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    2.7528    1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    1.9001    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.9744    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -2.3616   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -0.7823   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -1.5159    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.2542    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    0.7640   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -1.6903   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -0.2257   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -1.5700    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -2.1201   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    0.4100   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -1.7382    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733   -2.2240    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    0.9738   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    1.6947    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    3.3606    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    3.4708    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.9675    1.2447 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 14  7  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  6
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  6
  8 31  1  0
  9 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
M  END

1104
  Mrv0541 02231215152D          

 20 22  0  0  1  0            999 V2000
    1.6498   -2.2685    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -3.0934    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3641    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.8561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3641    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304    1.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  6  3  1  6  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005010

> <DATABASE_NAME>
hmdb

> <SMILES>
CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1

> <INCHI_KEY>
VGKDLMBJGBXTGI-SJCJKPOMSA-N

> <FORMULA>
C17H17Cl2N

> <MOLECULAR_WEIGHT>
306.23

> <EXACT_MASS>
305.073804963

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.442850025091104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.1492999736666665

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.853307918944921

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
85.741

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sertraline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0005010
     RDKit          3D
Sertraline
 37 39  0  0  0  0  0  0  0  0999 V2000
    4.2072   -1.3734   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -0.6247    0.4813 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    0.1160   -0.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6864   -0.8144   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -1.2506   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -0.0533   -0.8066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9395   -0.3537   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -1.2575    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -1.5232    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -0.8968    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3318   -1.2610    0.4907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    0.0082   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043    0.8126   -1.7690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    0.2619   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543    0.9471    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    1.7918    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    2.6845    1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    2.7528    1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    1.9001    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.9744    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -2.3616   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -0.7823   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -1.5159    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.2542    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    0.7640   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -1.6903   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -0.2257   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -1.5700    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -2.1201   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    0.4100   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -1.7382    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733   -2.2240    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    0.9738   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    1.6947    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    3.3606    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    3.4708    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.9675    1.2447 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 14  7  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  6
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  6
  8 31  1  0
  9 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1104                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       3.080  -4.235   0.000  0.00  0.00          Cl+0
HETATM    2 Cl   UNK     0       5.747  -5.774   0.000  0.00  0.00          Cl+0
HETATM    3  N   UNK     0       5.747   5.004   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.413   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747   3.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.413   2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.080   1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.080   2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.747  -1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.457   0.331   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.457   3.518   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.413  -1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.080  -1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.852   1.123   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.852   2.727   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.413   5.774   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.413  -3.465   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.080  -3.465   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.747  -4.235   0.000  0.00  0.00           C+0
CONECT    1   18                                                            
CONECT    2   20                                                            
CONECT    3    6   17                                                       
CONECT    4    5    8   10                                                  
CONECT    5    4    7                                                       
CONECT    6    3    7    9                                                  
CONECT    7    5    6                                                       
CONECT    8    4    9   11                                                  
CONECT    9    6    8   12                                                  
CONECT   10    4   13   14                                                  
CONECT   11    8   15                                                       
CONECT   12    9   16                                                       
CONECT   13   10   18                                                       
CONECT   14   10   19                                                       
CONECT   15   11   16                                                       
CONECT   16   12   15                                                       
CONECT   17    3                                                            
CONECT   18    1   13   20                                                  
CONECT   19   14   20                                                       
CONECT   20    2   18   19                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0005010
HETATM    1  C1  UNL     1       4.207  -1.373  -0.123  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.143  -0.625   0.481  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.365   0.116  -0.487  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.686  -0.814  -1.454  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.362  -1.251  -0.812  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.525  -0.053  -0.807  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.939  -0.354  -0.481  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.283  -1.258   0.505  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.628  -1.523   0.789  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.643  -0.897   0.101  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -6.332  -1.261   0.491  1.00  0.00          CL  
HETATM   12  C10 UNL     1      -4.311   0.008  -0.886  1.00  0.00           C  
HETATM   13 CL2  UNL     1      -5.604   0.813  -1.769  1.00  0.00          CL  
HETATM   14  C11 UNL     1      -2.968   0.262  -1.157  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.054   0.947   0.135  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.770   1.792   0.857  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.179   2.685   1.708  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.189   2.753   1.852  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.972   1.900   1.119  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.427   0.974   0.241  1.00  0.00           C  
HETATM   21  H1  UNL     1       3.866  -2.362  -0.478  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.639  -0.782  -0.963  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.996  -1.516   0.669  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.535  -1.254   1.049  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.085   0.764  -1.040  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.306  -1.690  -1.677  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.409  -0.226  -2.359  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.530  -1.570   0.241  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.071  -2.120  -1.349  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.496   0.410  -1.818  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.483  -1.738   1.034  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.873  -2.224   1.554  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.735   0.974  -1.936  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.837   1.695   0.702  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.801   3.361   2.289  1.00  0.00           H  
HETATM   36  H16 UNL     1       1.662   3.471   2.535  1.00  0.00           H  
HETATM   37  H17 UNL     1       3.044   1.967   1.245  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24
CONECT    3    4   20   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   15   30
CONECT    7    8    8   14
CONECT    8    9   31
CONECT    9   10   10   32
CONECT   10   11   12
CONECT   12   13   14   14
CONECT   14   33
CONECT   15   16   16   20
CONECT   16   17   34
CONECT   17   18   18   35
CONECT   18   19   36
CONECT   19   20   20   37
END

HMDB0005010
     RDKit          3D
Sertraline
 37 39  0  0  0  0  0  0  0  0999 V2000
    4.2072   -1.3734   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -0.6247    0.4813 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    0.1160   -0.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6864   -0.8144   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -1.2506   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -0.0533   -0.8066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9395   -0.3537   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -1.2575    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -1.5232    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -0.8968    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3318   -1.2610    0.4907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109    0.0082   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6043    0.8126   -1.7690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    0.2619   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543    0.9471    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    1.7918    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    2.6845    1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    2.7528    1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    1.9001    1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.9744    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664   -2.3616   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -0.7823   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -1.5159    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.2542    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    0.7640   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -1.6903   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -0.2257   -2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -1.5700    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -2.1201   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    0.4100   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832   -1.7382    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733   -2.2240    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    0.9738   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    1.6947    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    3.3606    2.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    3.4708    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.9675    1.2447 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  3  1  0
 14  7  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  6
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  6
  8 31  1  0
  9 32  1  0
 14 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Sertraline	ChEBI
(1S,4S)-Sertraline	ChEBI
(1S-cis)-1,2,3,4-Tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-1-naphthalenamine	ChEBI
cis-(+)-Sertraline	ChEBI
CP 51974	ChEBI
Sertralina	ChEBI
Sertralinum	ChEBI
Sertraline hydrochloride	HMDB
Zoloft	HMDB
Besitran	HMDB
Gen sertraline	HMDB
Novo sertraline	HMDB
Parke davis brand OF sertraline hydrochloride	HMDB
Ratiopharm brand OF sertraline hydrochloride	HMDB
Rhoxal sertraline	HMDB
Sertraline hydrochloride (1S-cis)-isomer	HMDB
Altruline	HMDB
Lustral	HMDB
Novo-sertraline	HMDB
Rhoxalpharma brand OF sertraline hydrochloride	HMDB
Roerig brand OF sertraline hydrochloride	HMDB
Sealdin	HMDB
Ratio sertraline	HMDB
Ratio-sertraline	HMDB
Apo sertraline	HMDB
Apo-sertraline	HMDB
Aremis	HMDB
Boehringer ingelheim brand OF sertraline hydrochloride	HMDB
Gladem	HMDB
Pfizer brand OF sertraline hydrochloride	HMDB
Apotex brand OF sertraline hydrochloride	HMDB
Esteve brand OF sertraline hydrochloride	HMDB
Gen-sertraline	HMDB
Genpharm brand OF sertraline hydrochloride	HMDB
Hydrochloride, sertraline	HMDB
Lacer brand OF sertraline hydrochloride	HMDB
Novopharm brand OF sertraline hydrochloride	HMDB
Rhoxal-sertraline	HMDB

Chemical Formula

C₁₇H₁₇Cl₂N

Average Molecular Weight

306.23

Monoisotopic Molecular Weight

305.073804963

IUPAC Name

(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

Traditional Name

sertraline

CAS Registry Number

79617-96-2

SMILES

CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12

InChI Identifier

InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1

InChI Key

VGKDLMBJGBXTGI-SJCJKPOMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tametralines. Tametralines are compounds containing a tametraline moiety, which consists of a tetrahydronaphthalene linked to a phenyl group to form N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine skeleton.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tametraline
1,2-dichlorobenzene
Chlorobenzene
Halobenzene
Aralkylamine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Secondary aliphatic amine
Secondary amine
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Amine
Organochloride
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

secondary amino compound (CHEBI:9123 )
dichlorobenzene (CHEBI:9123 )
tetralins (CHEBI:9123 )

Ontology

Not Available

Physical Properties

State

Solid

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	0.00014 g/L	ALOGPS
logP	5.06	ALOGPS
logP	5.15	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	9.85	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	85.74 m³·mol⁻¹	ChemAxon
Polarizability	32.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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-2H]-	202.253	30932474
DeepCCS	[M+Na]+	177.48	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sertraline	CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12	3493.1	Standard polar	33892256
Sertraline	CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12	2406.8	Standard non polar	33892256
Sertraline	CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12	2405.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sertraline,1TMS,isomer #1	CN([C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=CC=CC=C21)[Si](C)(C)C	2486.2	Semi standard non polar	33892256
Sertraline,1TMS,isomer #1	CN([C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=CC=CC=C21)[Si](C)(C)C	2706.2	Standard non polar	33892256
Sertraline,1TMS,isomer #1	CN([C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=CC=CC=C21)[Si](C)(C)C	2942.5	Standard polar	33892256
Sertraline,1TBDMS,isomer #1	CN([C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=CC=CC=C21)[Si](C)(C)C(C)(C)C	2676.2	Semi standard non polar	33892256
Sertraline,1TBDMS,isomer #1	CN([C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=CC=CC=C21)[Si](C)(C)C(C)(C)C	2993.0	Standard non polar	33892256
Sertraline,1TBDMS,isomer #1	CN([C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=CC=CC=C21)[Si](C)(C)C(C)(C)C	3063.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sertraline GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-0490000000-724d07a27d5e8d538495	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sertraline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00b9-2890000000-d53a90b04ec8457ad2f1	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline LC-ESI-QTOF , positive-QTOF	splash10-004i-0091000000-10f81c7fd0a8c096039d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline LC-ESI-QTOF , positive-QTOF	splash10-056r-0980000000-58873180fd0c95a215b3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline LC-ESI-QTOF , positive-QTOF	splash10-0bt9-0900000000-35c397f9293e114f3234	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0900000000-569e7b0694b3ef81cf90	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline , positive-QTOF	splash10-056r-0970000000-2de49c544ebd922028dc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline , positive-QTOF	splash10-056r-0970000000-7753c869949091f5c066	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline , positive-QTOF	splash10-056r-0970000000-a995c3f140efa6578777	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline , positive-QTOF	splash10-0bt9-2900000000-dee4675a5062129266c9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline LC-ESI-QFT , positive-QTOF	splash10-0a6r-0950000000-2a9cba59b69c41b10a59	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline 35V, Positive-QTOF	splash10-0a6r-0950000000-c83a31b55267aefe212a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline 40V, Positive-QTOF	splash10-0a4i-0900000000-dd599a43cebe678e826d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline 50V, Positive-QTOF	splash10-0a4i-0900000000-f3cbee6abbbc3ca370b4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline 10V, Positive-QTOF	splash10-004i-0290000000-c5202d63a9c4b21b0775	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline 20V, Positive-QTOF	splash10-0a4i-0910000000-565998e1b2eefa1c2ccb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline 40V, Positive-QTOF	splash10-0a4i-0900000000-fef875b785017dd6bb4f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline 30V, Positive-QTOF	splash10-0bt9-0900000000-1c524b8999874349f051	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline 40V, Positive-QTOF	splash10-0a4i-0900000000-bf056f6f75a4ccc5d4c9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline 20V, Positive-QTOF	splash10-056r-0980000000-58873180fd0c95a215b3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sertraline 10V, Positive-QTOF	splash10-004i-0091000000-10f81c7fd0a8c096039d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sertraline 10V, Positive-QTOF	splash10-0a4i-0139000000-4f4b68d5ff5484e81ce9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sertraline 20V, Positive-QTOF	splash10-0a4i-1779000000-742a47a4d5d21cc8acb1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sertraline 40V, Positive-QTOF	splash10-03xr-1960000000-f03bdc5054705000574c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sertraline 10V, Negative-QTOF	splash10-0udi-0009000000-d658426c80474367477a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sertraline 20V, Negative-QTOF	splash10-0udi-0029000000-68fb5194b39f7a3d992b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sertraline 40V, Negative-QTOF	splash10-0kwo-4390000000-925d4346a5a2a057e466	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Brain
Liver
Placenta
Platelet

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.15 (0.00032-0.32) uM	Adult (>18 years old)	Both	Normal	16862624	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01104

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023583

KNApSAcK ID

Not Available

Chemspider ID

61881

KEGG Compound ID

C07246

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

ChEBI ID

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Corey, E. J.; Gant, Thomas G. A catalytic enantioselective synthetic route to the important antidepressant sertraline. Tetrahedron Letters (1994), 35(30), 5373-6.

Material Safety Data Sheet (MSDS)

Not Available

General References

Obach RS, Cox LM, Tremaine LM: Sertraline is metabolized by multiple cytochrome P450 enzymes, monoamine oxidases, and glucuronyl transferases in human: an in vitro study. Drug Metab Dispos. 2005 Feb;33(2):262-70. Epub 2004 Nov 16. [PubMed:15547048 ]
Agnel M, Esnaud H, Langer SZ, Graham D: Pharmacological characterization of the cloned human 5-hydroxytryptamine transporter. Biochem Pharmacol. 1996 May 3;51(9):1145-51. [PubMed:8645336 ]
Serebruany VL, Suckow RF, Cooper TB, O'Connor CM, Malinin AI, Krishnan KR, van Zyl LT, Lekht V, Glassman AH: Relationship between release of platelet/endothelial biomarkers and plasma levels of sertraline and N-desmethylsertraline in acute coronary syndrome patients receiving SSRI treatment for depression. Am J Psychiatry. 2005 Jun;162(6):1165-70. [PubMed:15932816 ]
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Enzymes

Enzyme Details

1. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

Enzyme Details

2. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

Enzyme Details

3. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

Enzyme Details

4. Cytochrome P450 2B6

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:: CYP2B6
Uniprot ID:: P20813
Molecular weight:: 56277.81

Enzyme Details

5. 5-hydroxytryptamine receptor 1A

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. The activity of this receptor is mediated by G proteins that inhibit adenylate cyclase activity
Gene Name:: HTR1A
Uniprot ID:: P08908
Molecular weight:: 46106.3

Transporters

Enzyme Details

1. Sodium-dependent serotonin transporter

General function:: Involved in neurotransmitter:sodium symporter activity
Specific function:: Serotonin transporter whose primary function in the central nervous system involves the regulation of serotonergic signaling via transport of serotonin molecules from the synaptic cleft back into the pre-synaptic terminal for re-utilization. Plays a key role in mediating regulation of the availability of serotonin to other receptors of serotonergic systems. Terminates the action of serotonin and recycles it in a sodium-dependent manner.
Gene Name:: SLC6A4
Uniprot ID:: P31645
Molecular weight:: 70324.165

Showing metabocard for Sertraline (HMDB0005010)

MOL for HMDB0005010 (Sertraline)

3D MOL for HMDB0005010 (Sertraline)

3D SDF for HMDB0005010 (Sertraline)

3D-SDF for HMDB0005010 (Sertraline)

PDB for HMDB0005010 (Sertraline)

3D PDB for HMDB0005010 (Sertraline)

SMILES for HMDB0005010 (Sertraline)

INCHI for HMDB0005010 (Sertraline)

Structure for HMDB0005010 (Sertraline)

3D Structure for HMDB0005010 (Sertraline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Transporters