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enzymes (2)transporters (1) Show 3 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-10-17 09:40:18 UTC

Update Date

2021-09-14 15:47:12 UTC

HMDB ID

HMDB0005028

Secondary Accession Numbers

HMDB05028

Metabolite Identification

Common Name

Escitalopram

Description

Escitalopram is a furancarbonitrile that is one of the Serotonin uptake inhibitors used as an antidepressant. The drug is also effective in reducing ethanol uptake in alcoholics and is used in depressed patients who also suffer from tardive dyskinesia in preference to tricyclic antidepressants, which aggravate this condition; Escitalopram (Cipralex) is a medication developed by the Danish pharmaceutical company Lundbeck, that acts as a selective serotonin reuptake inhibitor (SSRI). It is typically used as an antidepressant to treat depression associated with mood disorders, although it also may be used in the treatment of body dysmorphic disorder and anxiety, including OCD. In the United States, the drug is marketed under the name Lexapro by Forest Laboratories, Inc; Escitalopram is a medication that acts as a selective serotonin reuptake inhibitor (SSRI). It is typically used as an antidepressant to treat depression associated with mood disorders, although it also may be used in the treatment of body dysmorphic disorder and anxiety, including OCD; Discontinuation from antidepressants, especially abruptly, has been known to cause certain withdrawal symptoms. One possible discontinuation symptom from Escitalopram is a type of spontaneous nerve pulse known as paresthesia or 'electric shock sensations', described by some patients as a feeling of small electric shocks, which may be accompanied by dizziness. These pulses may be short in duration, only milliseconds long, may affect any region of the body, and recur up to several times a minute, throughout all waking hours. They can be increased by physical activity, but are not solely linked to muscular activity. Other discontinuation symptoms include extreme sensitivity to loud sounds and bright lights, chills, hot flushes, cold sweats, reddening of the face, abdominal pain, weight gain and extreme mental fatigue.

Structure

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

HMDB0005028
     RDKit          3D
Escitalopram
 45 47  0  0  0  0  0  0  0  0999 V2000
    4.0302    1.4853    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    1.3063   -1.2349 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848    1.3318   -2.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    0.0660   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.2151   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -1.0119   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -0.7527    0.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4657   -1.9798    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -2.4666   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -3.6036   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340   -4.1906    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -5.3071    0.3501 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -3.7134    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -2.5892    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -0.6118    1.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    0.5703    2.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    1.2955    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    2.5385    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    2.9643    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    4.2622    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    5.3114    0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    2.1422   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    0.9006   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    0.4862    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    2.1390    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    1.9996   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259    0.5378    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    1.9302   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.8243   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077    0.3001   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -0.7627   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -0.0514   -2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    1.0900   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387    0.3138    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -1.8576   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -1.2204   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -2.0120   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -3.9843   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214   -4.1961    2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -2.2030    2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    0.3667    3.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    1.1670    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302    3.1669    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    2.5162   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.2870   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  3  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 24  7  1  0
 14  8  1  0
 24 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
M  END

1175
  Mrv0541 02231215182D          

 24 26  0  0  1  0            999 V2000
    7.9618    1.5353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -1.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    1.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0351    0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721    0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3783    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  3  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005028

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

> <INCHI_KEY>
WSEQXVZVJXJVFP-FQEVSTJZSA-N

> <FORMULA>
C20H21FN2O

> <MOLECULAR_WEIGHT>
324.3919

> <EXACT_MASS>
324.163791509

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20765933974287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.764304206333334

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.784977656720883

> <JCHEM_POLAR_SURFACE_AREA>
36.26

> <JCHEM_REFRACTIVITY>
94.0202

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lexapro

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0005028
     RDKit          3D
Escitalopram
 45 47  0  0  0  0  0  0  0  0999 V2000
    4.0302    1.4853    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    1.3063   -1.2349 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848    1.3318   -2.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    0.0660   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.2151   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -1.0119   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -0.7527    0.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4657   -1.9798    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -2.4666   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -3.6036   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340   -4.1906    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -5.3071    0.3501 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -3.7134    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -2.5892    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -0.6118    1.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    0.5703    2.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    1.2955    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    2.5385    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    2.9643    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    4.2622    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    5.3114    0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    2.1422   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    0.9006   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    0.4862    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    2.1390    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    1.9996   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259    0.5378    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    1.9302   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.8243   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077    0.3001   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -0.7627   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -0.0514   -2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    1.0900   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387    0.3138    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -1.8576   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -1.2204   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -2.0120   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -3.9843   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214   -4.1961    2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -2.2030    2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    0.3667    3.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    1.1670    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302    3.1669    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    2.5162   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.2870   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  3  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 24  7  1  0
 14  8  1  0
 24 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1175                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0      14.862   2.866   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0      10.771  -1.986   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       5.914   2.830   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       3.080  -4.296   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.872  -0.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.399   0.719   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415  -1.216   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415  -2.756   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.893   1.042   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.120   0.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.872  -3.225   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.420   2.507   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081  -0.446   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081  -3.526   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.961   1.689   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.525  -0.472   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.747  -1.216   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.747  -2.756   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.209   2.591   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.773   0.431   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.615   1.963   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.440   4.296   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.881   1.688   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414  -3.526   0.000  0.00  0.00           C+0
CONECT    1   21                                                            
CONECT    2    5   11                                                       
CONECT    3   12   22   23                                                  
CONECT    4   24                                                            
CONECT    5    2    6    7   10                                             
CONECT    6    5    9                                                       
CONECT    7    5    8   13                                                  
CONECT    8    7   11   14                                                  
CONECT    9    6   12                                                       
CONECT   10    5   15   16                                                  
CONECT   11    2    8                                                       
CONECT   12    3    9                                                       
CONECT   13    7   17                                                       
CONECT   14    8   18                                                       
CONECT   15   10   19                                                       
CONECT   16   10   20                                                       
CONECT   17   13   18                                                       
CONECT   18   14   17   24                                                  
CONECT   19   15   21                                                       
CONECT   20   16   21                                                       
CONECT   21    1   19   20                                                  
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    4   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0005028
HETATM    1  C1  UNL     1       4.030   1.485   0.050  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.427   1.306  -1.235  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.485   1.332  -2.231  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.653   0.066  -1.342  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.457   0.215  -0.434  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.569  -1.012  -0.470  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.595  -0.753   0.499  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.466  -1.980   0.443  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.874  -2.467  -0.754  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.681  -3.604  -0.771  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.034  -4.191   0.417  1.00  0.00           C  
HETATM   12  F1  UNL     1      -3.830  -5.307   0.350  1.00  0.00           F  
HETATM   13  C11 UNL     1      -2.630  -3.713   1.645  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.835  -2.589   1.623  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.072  -0.612   1.777  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.432   0.570   2.325  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.214   1.296   1.321  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.811   2.539   1.308  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.496   2.964   0.189  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.137   4.262   0.140  1.00  0.00           C  
HETATM   21  N2  UNL     1      -3.640   5.311   0.105  1.00  0.00           N  
HETATM   22  C18 UNL     1      -2.581   2.142  -0.917  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.996   0.901  -0.930  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.306   0.486   0.213  1.00  0.00           C  
HETATM   25  H1  UNL     1       3.425   2.139   0.715  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.003   2.000  -0.082  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.226   0.538   0.590  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.141   1.930  -3.082  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.387   1.824  -1.805  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.808   0.300  -2.497  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.287  -0.763  -0.960  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.321  -0.051  -2.372  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.886   1.090  -0.778  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.839   0.314   0.599  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.182  -1.858  -0.131  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.202  -1.220  -1.473  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.601  -2.012  -1.725  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.004  -3.984  -1.745  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.921  -4.196   2.585  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.509  -2.203   2.601  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.114   0.367   3.202  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.397   1.167   2.754  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.730   3.167   2.186  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.137   2.516  -1.791  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.079   0.287  -1.809  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4
CONECT    3   28   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   15   24
CONECT    8    9    9   14
CONECT    9   10   37
CONECT   10   11   11   38
CONECT   11   12   13
CONECT   13   14   14   39
CONECT   14   40
CONECT   15   16
CONECT   16   17   41   42
CONECT   17   18   18   24
CONECT   18   19   43
CONECT   19   20   22   22
CONECT   20   21   21   21
CONECT   22   23   44
CONECT   23   24   24   45
END

HMDB0005028
     RDKit          3D
Escitalopram
 45 47  0  0  0  0  0  0  0  0999 V2000
    4.0302    1.4853    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    1.3063   -1.2349 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848    1.3318   -2.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    0.0660   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.2151   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -1.0119   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -0.7527    0.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4657   -1.9798    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -2.4666   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -3.6036   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340   -4.1906    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -5.3071    0.3501 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -3.7134    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -2.5892    1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -0.6118    1.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    0.5703    2.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    1.2955    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    2.5385    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    2.9643    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    4.2622    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    5.3114    0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    2.1422   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    0.9006   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    0.4862    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    2.1390    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    1.9996   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259    0.5378    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    1.9302   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.8243   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077    0.3001   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -0.7627   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -0.0514   -2.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    1.0900   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387    0.3138    0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -1.8576   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -1.2204   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -2.0120   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -3.9843   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214   -4.1961    2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -2.2030    2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    0.3667    3.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    1.1670    2.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7302    3.1669    2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    2.5162   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.2870   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  3  0
 19 22  2  0
 22 23  1  0
 23 24  2  0
 24  7  1  0
 14  8  1  0
 24 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 22 44  1  0
 23 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Citalopram	ChEBI
(S)-Citalopram	ChEBI
Escitalopramum	ChEBI
Esertia	ChEBI
S(+)-Citalopram	ChEBI
S-(+)-Citalopram	ChEBI
Cipralex	HMDB
Lexapro	HMDB
Cytalopram	HMDB
Citalopram	HMDB
Celexa	HMDB
Citalopram hydrobromide	HMDB
Escitalopram oxalate	HMDB
Seropram	HMDB

Chemical Formula

C₂₀H₂₁FN₂O

Average Molecular Weight

324.3919

Monoisotopic Molecular Weight

324.163791509

IUPAC Name

(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

Traditional Name

lexapro

CAS Registry Number

128196-01-0

SMILES

CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

InChI Key

WSEQXVZVJXJVFP-FQEVSTJZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylbutylamines

Direct Parent

Phenylbutylamines

Alternative Parents

Substituents

Phenylbutylamine
Isocoumaran
Fluorobenzene
Halobenzene
Aralkylamine
Aryl halide
Aryl fluoride
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Dialkyl ether
Ether
Carbonitrile
Nitrile
Organoheterocyclic compound
Organic oxygen compound
Organopnictogen compound
Amine
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile (CHEBI:36791 )

Ontology

Physiological effect

Health effect

Observation

Nervous system disorder

Coma (HMDB: HMDB0005028)

Circulatory system disorder

Vascular disorder

Hypotension (HMDB: HMDB0005028)

Cardiac disorder

Sinus tachycardia (HMDB: HMDB0005028)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 14708881)

Cellular substructure

Membrane (HMDB: HMDB0005028)
Cell membrane (HMDB: HMDB0005028)

Organ

Placenta (HMDB: HMDB0005028)

Excreta

Biofluid or Excreta

Feces (PMID: 27543620)

Route of exposure

Parenteral

Intravenous (HMDB: HMDB0005028)

Source

Exogenous

Exogenous (HMDB: HMDB0005028)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Endogenous

Endogenous (HMDB: HMDB0005028)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Escitalopram Action Pathway (HMDB: HMDB0005028)
Escitalopram Action Pathway (PathBank: SMP0000425)

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0005028)

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Antidepressant (HMDB: HMDB0005028)
Antidepressant (HMDB: HMDB0005028)

Biological role

Modulator

Inhibitor

EC 3.4.21.26 (prolyl oligopeptidase) inhibitor (HMDB: HMDB0005028)

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	0.0059 g/L	ALOGPS
logP	3.58	ALOGPS
logP	3.76	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	9.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.26 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.02 m³·mol⁻¹	ChemAxon
Polarizability	35.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	181.532	30932474
DeepCCS	[M-H]-	179.174	30932474
DeepCCS	[M-2H]-	213.093	30932474
DeepCCS	[M+Na]+	188.357	30932474
AllCCS	[M+H]+	176.9	32859911
AllCCS	[M+H-H2O]+	173.7	32859911
AllCCS	[M+NH4]+	179.9	32859911
AllCCS	[M+Na]+	180.8	32859911
AllCCS	[M-H]-	183.7	32859911
AllCCS	[M+Na-2H]-	183.5	32859911
AllCCS	[M+HCOO]-	183.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.16 minutes	32390414
Predicted by Siyang on May 30, 2022	10.99 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.38 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	69.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1056.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	237.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	169.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	97.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	379.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	475.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	823.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	876.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	285.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1165.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	211.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	329.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	541.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	494.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	47.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Escitalopram	CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1	3391.0	Standard polar	33892256
Escitalopram	CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1	2504.7	Standard non polar	33892256
Escitalopram	CN(C)CCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1	2397.4	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces

Tissue Locations

Placenta

Pathways

Name	SMPDB/PathBank	KEGG
Escitalopram Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.065 (0.020-0.1250) uM	Adult (>18 years old)	Both	Dosing with Escitalopram	14708881	details

Predicted Concentrations

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

DB01175

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023596

KNApSAcK ID

Not Available

Chemspider ID

129277

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Escitalopram

METLIN ID

Not Available

PubChem Compound

146570

PDB ID

Not Available

ChEBI ID

36791

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Dall'asta, Leone; Casazza, Umberto; Petersen, Hans. Method for the preparation of citalopram. PCT Int. Appl. (2000), 26 pp. CODEN: PIXXD2 WO 2000023431 A1 20000427 CAN 132:308238 AN 2000:277969

Material Safety Data Sheet (MSDS)

Not Available

General References

Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

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 performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

Enzyme Details

2. 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

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 Escitalopram (HMDB0005028)

MOL for HMDB0005028 (Escitalopram)

3D MOL for HMDB0005028 (Escitalopram)

3D SDF for HMDB0005028 (Escitalopram)

3D-SDF for HMDB0005028 (Escitalopram)

PDB for HMDB0005028 (Escitalopram)

3D PDB for HMDB0005028 (Escitalopram)

SMILES for HMDB0005028 (Escitalopram)

INCHI for HMDB0005028 (Escitalopram)

Structure for HMDB0005028 (Escitalopram)

3D Structure for HMDB0005028 (Escitalopram)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Enzymes

Transporters