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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-10-16 12:36:47 UTC

Update Date

2022-03-07 02:49:25 UTC

HMDB ID

HMDB0005009

Secondary Accession Numbers

HMDB0014874
HMDB05009
HMDB14874

Metabolite Identification

Common Name

Esomeprazole

Description

Esomeprazole (brand names Nexium; Lucen; Esopral and Axagon in Italy) is a proton pump inhibitor which reduces gastric acid secretion through the inhibition of H+/K+-ATPase in gastric parietal cells. By inhibiting the functioning of this enzyme, the drug prevents the formation of gastric acid. Esomeprazole is used in the treatment of dyspepsia, peptic ulcer disease (PUD), gastroesophageal reflux disease (GORD/GERD), and Zollinger-Ellison syndrome. Esomeprazole is the S-enantiomer of omeprazole (marketed as Losec/Prilosec), and AstraZeneca claims improved efficacy of this single enantiomer product over the racemic mixture of omeprazole.

Structure

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

HMDB0005009
     RDKit          3D
Esomeprazole
 43 45  0  0  0  0  0  0  0  0999 V2000
    7.4430    1.4585   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435    0.1464   -0.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -0.3218   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -1.5630   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -2.0398   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -1.2643    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048   -1.3752    0.6954 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -0.2984    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    0.1048    2.4330 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.1571    1.6631    2.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -0.5813    2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -0.4169    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -1.2346   -0.2054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -1.2298   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -0.4054   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.4667   -2.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    0.4654   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199    1.3089   -0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2676    1.0992    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979    0.4206    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    1.4213    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    0.5465    1.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    0.0086    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    0.4758    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    1.7105   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6467    2.1847   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852    1.4994    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0074   -2.1834   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -3.0358   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -2.2803    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061   -0.5164    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -1.7734    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -1.9404   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390   -0.6756   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8825    0.4537   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358   -1.3655   -2.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0657    0.8883   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5493    2.0840    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1225    0.3112    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    1.8377    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    2.2996    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    1.1170    2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    1.4628    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
  8 22  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 23  6  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 24 43  1  0
M  END


  Mrv0541 11061417442D          

 24 26  0  0  0  0            999 V2000
   -2.4657   -0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -0.7614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -0.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771   -2.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7021   -2.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -0.8623    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    1.0341   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.5228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120   -0.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753   -1.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573   -1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  1  2  1  0  0  0  0
 23  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6  3  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
 10  5  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 10  4  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0005009

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1

> <INCHI_KEY>
SUBDBMMJDZJVOS-DEOSSOPVSA-N

> <FORMULA>
C17H19N3O3S

> <MOLECULAR_WEIGHT>
345.416

> <EXACT_MASS>
345.114712179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.81235576087156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.433509123333334

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.31481098320049

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.677577423566118

> <JCHEM_PKA_STRONGEST_BASIC>
4.772863671565965

> <JCHEM_POLAR_SURFACE_AREA>
77.10000000000001

> <JCHEM_REFRACTIVITY>
93.6623

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005009
     RDKit          3D
Esomeprazole
 43 45  0  0  0  0  0  0  0  0999 V2000
    7.4430    1.4585   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435    0.1464   -0.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -0.3218   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -1.5630   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -2.0398   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -1.2643    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048   -1.3752    0.6954 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -0.2984    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    0.1048    2.4330 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.1571    1.6631    2.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -0.5813    2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -0.4169    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -1.2346   -0.2054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -1.2298   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -0.4054   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.4667   -2.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    0.4654   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199    1.3089   -0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2676    1.0992    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979    0.4206    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    1.4213    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    0.5465    1.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    0.0086    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    0.4758    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    1.7105   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6467    2.1847   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852    1.4994    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0074   -2.1834   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -3.0358   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -2.2803    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061   -0.5164    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -1.7734    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -1.9404   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390   -0.6756   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8825    0.4537   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358   -1.3655   -2.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0657    0.8883   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5493    2.0840    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1225    0.3112    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    1.8377    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    2.2996    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    1.1170    2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    1.4628    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
  8 22  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 23  6  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 24 43  1  0
M  END

HEADER    PROTEIN                                 06-NOV-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-NOV-14         0                                  
HETATM    1  C   UNK     0      -4.603  -1.422   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.063  -1.421   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.292  -2.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.752  -2.754   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.197  -0.145   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.061  -4.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.601  -4.089   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.371  -5.424   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.911  -5.424   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       0.279  -1.610   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       1.930  -1.606   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.848  -2.843   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.822  -0.351   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.292  -0.812   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.308  -2.352   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.618  -0.028   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.649  -3.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.959  -0.785   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.975  -2.325   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.354  -3.010   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.814  -2.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.291  -5.422   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.372  -2.756   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.908  -2.639   0.000  0.00  0.00           C+0
CONECT    1   23    2                                                       
CONECT    2    1    3                                                       
CONECT    3    6    2    4                                                  
CONECT    4    3   10                                                       
CONECT    5   10                                                            
CONECT    6    7    3   22                                                  
CONECT    7   23    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11    4                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11   15                                                       
CONECT   13   11   14                                                       
CONECT   14   13   16   15                                                  
CONECT   15   12   14   17                                                  
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   19                                                       
CONECT   19   17   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22    6                                                            
CONECT   23    1    7   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0005009
HETATM    1  C1  UNL     1       7.443   1.458  -0.599  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.044   0.146  -0.992  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.770  -0.322  -0.613  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.351  -1.563  -0.978  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.089  -2.040  -0.609  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.229  -1.264   0.133  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.005  -1.375   0.695  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.649  -0.298   1.382  1.00  0.00           C  
HETATM    9  S1  UNL     1       0.335   0.105   2.433  1.00  0.00           S  
HETATM   10  O2  UNL     1       0.157   1.663   2.339  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.189  -0.581   2.102  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.916  -0.417   0.841  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.774  -1.235  -0.205  1.00  0.00           N  
HETATM   14  C9  UNL     1      -2.687  -1.230  -1.222  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.791  -0.405  -1.245  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.832  -0.467  -2.331  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.959   0.465  -0.179  1.00  0.00           C  
HETATM   18  O3  UNL     1      -5.020   1.309  -0.142  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.268   1.099   0.437  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.998   0.421   0.829  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.129   1.421   1.901  1.00  0.00           C  
HETATM   22  N3  UNL     1       2.732   0.546   1.219  1.00  0.00           N  
HETATM   23  C16 UNL     1       3.695   0.009   0.482  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.936   0.476   0.121  1.00  0.00           C  
HETATM   25  H1  UNL     1       8.337   1.711  -1.201  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.647   2.185  -0.789  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.785   1.499   0.475  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.007  -2.183  -1.574  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.818  -3.036  -0.922  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.427  -2.280   0.571  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.906  -0.516   2.989  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.011  -1.773   2.204  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.546  -1.940  -2.063  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.839  -0.676  -1.864  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.882   0.454  -2.916  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.636  -1.365  -2.942  1.00  0.00           H  
HETATM   37  H13 UNL     1      -7.066   0.888  -0.282  1.00  0.00           H  
HETATM   38  H14 UNL     1      -6.549   2.084   0.940  1.00  0.00           H  
HETATM   39  H15 UNL     1      -6.122   0.311   1.221  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.156   1.838   1.922  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.499   2.300   1.546  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.885   1.117   2.894  1.00  0.00           H  
HETATM   43  H19 UNL     1       5.204   1.463   0.429  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   23
CONECT    7    8   30
CONECT    8    9   22   22
CONECT    9   10   10   11
CONECT   11   12   31   32
CONECT   12   13   13   20
CONECT   13   14
CONECT   14   15   15   33
CONECT   15   16   17
CONECT   16   34   35   36
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   37   38   39
CONECT   20   21
CONECT   21   40   41   42
CONECT   22   23
CONECT   23   24   24
CONECT   24   43
END

HMDB0005009
     RDKit          3D
Esomeprazole
 43 45  0  0  0  0  0  0  0  0999 V2000
    7.4430    1.4585   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0435    0.1464   -0.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -0.3218   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -1.5630   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -2.0398   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -1.2643    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048   -1.3752    0.6954 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494   -0.2984    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    0.1048    2.4330 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.1571    1.6631    2.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -0.5813    2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -0.4169    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741   -1.2346   -0.2054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -1.2298   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -0.4054   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.4667   -2.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    0.4654   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199    1.3089   -0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2676    1.0992    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979    0.4206    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    1.4213    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    0.5465    1.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947    0.0086    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    0.4758    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    1.7105   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6467    2.1847   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852    1.4994    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0074   -2.1834   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -3.0358   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -2.2803    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061   -0.5164    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -1.7734    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -1.9404   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390   -0.6756   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8825    0.4537   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358   -1.3655   -2.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0657    0.8883   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5493    2.0840    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1225    0.3112    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561    1.8377    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    2.2996    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    1.1170    2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    1.4628    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
  8 22  2  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 23  6  1  0
 20 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Omeprazole	ChEBI
(S)-(-)-Omeprazole	ChEBI
(S)-Omeprazole	ChEBI
Alenia	ChEBI
Escz	ChEBI
Esofag	ChEBI
Esomeprazol	ChEBI
Esomeprazolum	ChEBI
Inexium paranova	ChEBI
(S)-5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole	HMDB
(S)-5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole	HMDB
Esomeprazole strontium anhydrous	HMDB
Strontium, esomeprazole	HMDB
Esomeprazole sodium	HMDB
Esomeprazole strontium	HMDB
Nexium	HMDB
AstraZeneca brand OF esomeprazole magnesium	HMDB
Esomeprazole magnesium	HMDB
Esomeprazole potassium	HMDB

Chemical Formula

C₁₇H₁₉N₃O₃S

Average Molecular Weight

345.416

Monoisotopic Molecular Weight

345.114712179

IUPAC Name

5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

Traditional Name

5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

CAS Registry Number

119141-88-7

SMILES

COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1

InChI Identifier

InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1

InChI Key

SUBDBMMJDZJVOS-DEOSSOPVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Sulfinylbenzimidazoles

Direct Parent

Sulfinylbenzimidazoles

Alternative Parents

Substituents

Sulfinylbenzimidazole
Anisole
Alkyl aryl ether
Methylpyridine
Pyridine
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Sulfoxide
Azacycle
Ether
Sulfinyl compound
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

5-methoxy-2-\{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl\}-1H-benzimidazole (CHEBI:50275 )

Ontology

Physiological effect

Disposition

Biological location

Cell membrane (HMDB: HMDB0014874)

Biofluid or Excreta

Blood (HMDB: HMDB0014874)
Urine (HMDB: HMDB0014874)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014874)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0014874)

Process

Naturally occurring process

Biological process

Biochemical pathway

Esomeprazole Action Pathway (HMDB: HMDB0014874)

Drug action pathway

Esomeprazole Action Pathway (PathBank: SMP0000225)

Metabolic pathway

Esomeprazole Metabolism Pathway (PathBank: SMP0000612)

Role

Industrial application

Pharmaceutical industry

Anti-histamine (HMDB: HMDB0014874)

Enzyme inhibitor (HMDB: HMDB0014874)

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	0.35 g/L	ALOGPS
logP	1.66	ALOGPS
logP	2.43	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	4.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.1 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.66 m³·mol⁻¹	ChemAxon
Polarizability	35.81 Å³	ChemAxon
Number of Rings	3	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]+	180.345	31661259
DarkChem	[M-H]-	181.743	31661259
DeepCCS	[M+H]+	183.793	30932474
DeepCCS	[M-H]-	181.435	30932474
DeepCCS	[M-2H]-	215.418	30932474
DeepCCS	[M+Na]+	190.646	30932474
AllCCS	[M+H]+	181.1	32859911
AllCCS	[M+H-H2O]+	178.1	32859911
AllCCS	[M+NH4]+	183.9	32859911
AllCCS	[M+Na]+	184.8	32859911
AllCCS	[M-H]-	182.6	32859911
AllCCS	[M+Na-2H]-	182.4	32859911
AllCCS	[M+HCOO]-	182.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Esomeprazole	COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1	3958.2	Standard polar	33892256
Esomeprazole	COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1	3152.4	Standard non polar	33892256
Esomeprazole	COC1=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1	3254.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Esomeprazole,1TMS,isomer #1	COC1=CC=C2C(=C1)N=C([S@@](=O)CC1=NC=C(C)C(OC)=C1C)N2[Si](C)(C)C	3141.4	Semi standard non polar	33892256
Esomeprazole,1TMS,isomer #1	COC1=CC=C2C(=C1)N=C([S@@](=O)CC1=NC=C(C)C(OC)=C1C)N2[Si](C)(C)C	2957.0	Standard non polar	33892256
Esomeprazole,1TMS,isomer #1	COC1=CC=C2C(=C1)N=C([S@@](=O)CC1=NC=C(C)C(OC)=C1C)N2[Si](C)(C)C	4039.9	Standard polar	33892256
Esomeprazole,1TBDMS,isomer #1	COC1=CC=C2C(=C1)N=C([S@@](=O)CC1=NC=C(C)C(OC)=C1C)N2[Si](C)(C)C(C)(C)C	3269.7	Semi standard non polar	33892256
Esomeprazole,1TBDMS,isomer #1	COC1=CC=C2C(=C1)N=C([S@@](=O)CC1=NC=C(C)C(OC)=C1C)N2[Si](C)(C)C(C)(C)C	3183.5	Standard non polar	33892256
Esomeprazole,1TBDMS,isomer #1	COC1=CC=C2C(=C1)N=C([S@@](=O)CC1=NC=C(C)C(OC)=C1C)N2[Si](C)(C)C(C)(C)C	4010.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Esomeprazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-0902000000-d7c360235f936b712320	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Esomeprazole 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 - Esomeprazole 35V, Positive-QTOF	splash10-0f7t-0900000000-f43785dbdafca5df5996	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Esomeprazole 35V, Negative-QTOF	splash10-0006-0900000000-e0837329e37e32c98da2	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esomeprazole 10V, Positive-QTOF	splash10-0002-0509000000-a35086072388d122723e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esomeprazole 20V, Positive-QTOF	splash10-0002-0902000000-cf6c80499c6b8e76c5d5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esomeprazole 40V, Positive-QTOF	splash10-0ul9-3900000000-2356754b2ae17bd3bc19	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esomeprazole 10V, Negative-QTOF	splash10-0007-0709000000-1b29375937cfcb406414	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esomeprazole 20V, Negative-QTOF	splash10-002b-0900000000-3383df9e4bfd7979d5e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esomeprazole 40V, Negative-QTOF	splash10-004i-0900000000-4fb7ec8321857498646d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esomeprazole 10V, Negative-QTOF	splash10-0007-0809000000-40107975e9855389175a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esomeprazole 20V, Negative-QTOF	splash10-004i-0900000000-ce24ac86003c1fd0c915	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esomeprazole 40V, Negative-QTOF	splash10-004i-0900000000-7094bcd15e524be40740	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esomeprazole 10V, Positive-QTOF	splash10-0002-0907000000-7d804584599dc64c2e69	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esomeprazole 20V, Positive-QTOF	splash10-0f6t-0900000000-cd37c0cf17dabe7285d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Esomeprazole 40V, Positive-QTOF	splash10-00m0-0900000000-c05d93e4947b35f8cede	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Esomeprazole Action Pathway		Not Available
Esomeprazole Metabolism Pathway		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

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

DB00736

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023582

KNApSAcK ID

Not Available

Chemspider ID

7843323

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Esomeprazole

METLIN ID

Not Available

PubChem Compound

9568614

PDB ID

Not Available

ChEBI ID

50275

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Kohl, Bernhard; Senn-Bilfinger, Joerg. Enantiomerically pure (pyridylmethylsulfinyl)benzimidazoles useful as drugs, and their preparation from racemates. Ger. Offen. (1992), 8 pp. CODEN: GWXXBX DE 4035455 A1 19920514 CAN 117:90285 AN 1992:490285

Material Safety Data Sheet (MSDS)

Not Available

General References

Lind T, Rydberg L, Kyleback A, Jonsson A, Andersson T, Hasselgren G, Holmberg J, Rohss K: Esomeprazole provides improved acid control vs. omeprazole In patients with symptoms of gastro-oesophageal reflux disease. Aliment Pharmacol Ther. 2000 Jul;14(7):861-7. [PubMed:10886041 ]

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 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

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Klotz U: Clinical impact of CYP2C19 polymorphism on the action of proton pump inhibitors: a review of a special problem. Int J Clin Pharmacol Ther. 2006 Jul;44(7):297-302. [PubMed:16961157 ]

Enzyme Details

3. Potassium-transporting ATPase alpha chain 1

General function:: Involved in ATP binding
Specific function:: Catalyzes the hydrolysis of ATP coupled with the exchange of H(+) and K(+) ions across the plasma membrane. Responsible for acid production in the stomach.
Gene Name:: ATP4A
Uniprot ID:: P20648
Molecular weight:: 114117.74

References

Saccar CL: The pharmacology of esomeprazole and its role in gastric acid related diseases. Expert Opin Drug Metab Toxicol. 2009 Sep;5(9):1113-24. doi: 10.1517/17425250903124363. [PubMed:19606942 ]
McKeage K, Blick SK, Croxtall JD, Lyseng-Williamson KA, Keating GM: Esomeprazole: a review of its use in the management of gastric acid-related diseases in adults. Drugs. 2008;68(11):1571-607. [PubMed:18627213 ]
Vachhani R, Olds G, Velanovich V: Esomeprazole: a proton pump inhibitor. Expert Rev Gastroenterol Hepatol. 2009 Feb;3(1):15-27. doi: 10.1586/17474124.3.1.15. [PubMed:19210109 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Esomeprazole (HMDB0005009)

MOL for HMDB0005009 (Esomeprazole)

3D MOL for HMDB0005009 (Esomeprazole)

3D SDF for HMDB0005009 (Esomeprazole)

3D-SDF for HMDB0005009 (Esomeprazole)

PDB for HMDB0005009 (Esomeprazole)

3D PDB for HMDB0005009 (Esomeprazole)

SMILES for HMDB0005009 (Esomeprazole)

INCHI for HMDB0005009 (Esomeprazole)

Structure for HMDB0005009 (Esomeprazole)

3D Structure for HMDB0005009 (Esomeprazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References