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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (7) Show 7 proteins XML

enzymes (7) Show 7 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-10-17 08:47:22 UTC

Update Date

2022-03-07 02:49:25 UTC

HMDB ID

HMDB0005017

Secondary Accession Numbers

HMDB05017

Metabolite Identification

Common Name

Pantoprazole

Description

Pantozol; Pantoprazole (brand names Pantopan in Italy; Protium; Protonix; Pantozol; Pantor; Pantoloc) is a proton pump inhibitor drug used for short-term treatment of erosion and ulceration of the esophagus caused by gastroesophageal reflux disease. Initial treatment is generally of eight weeks' duration, after which another eight week course of treatment may be considered if necessary. It can be used as a maintenance therapy for long term use after initial response is obtained; Pantoprazole is a proton pump inhibitor drug used for short-term treatment of erosion and ulceration of the esophagus caused by gastroesophageal reflux disease. Initial treatment is generally of eight weeks' duration, after which another eight week course of treatment may be considered if necessary. It can be used as a maintenance therapy for long term use after initial response is obtained. Pantoprazole is metabolized in the liver by the cytochrome P450 system. Metabolism mainly consists of demethylation by CYP2C19 followed by sulfation. Another metabolic pathway is oxidation by CYP3A4. Pantoprazole metabolites are not thought to have any pharmacological significance; Protium; Pantor; Pantoloc) is a proton pump inhibitor drug used for short-term treatment of erosion and ulceration of the esophagus caused by gastroesophageal reflux disease. Initial treatment is generally of eight weeks' duration, after which another eight week course of treatment may be considered if necessary. It can be used as a maintenance therapy for long term use after initial response is obtained; Protonix; Pantoprazole (brand names Pantopan in Italy.

Structure

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

213
  Mrv0541 02231214312D          

 26 28  0  0  1  0            999 V2000
    7.3097    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031    0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END

HMDB0005017
     RDKit          3D
Pantoprazole
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.9525   -0.8436    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545   -0.0487    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176    0.7685    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    2.1398    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    2.9732   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    2.5623   -0.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.2261    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.9266   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -0.1429    0.9060 S   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7761   -1.6347    0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -0.1917    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274    0.9072    0.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    0.5828   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886    1.2931   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    0.6712   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -0.6885   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7853   -1.4086   -1.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0401   -0.9470   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698   -1.5248   -3.0243 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9987   -1.3108   -0.8809 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408   -1.4066   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -0.7973   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -1.2195    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    0.4093    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495   -0.9516    0.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -1.3380    1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919   -0.3709    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -1.6098   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8212   -1.5077    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888    2.4668    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751    4.0307   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    0.3938   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    1.8723   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    2.3642   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    1.2369   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    0.1454   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -2.4840   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -2.2250    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -0.6176    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5212   -1.3702    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -2.3307    1.8967 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  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
  7 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 23 11  1  0
 22 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
  8 33  1  0
 14 34  1  0
 15 35  1  0
 18 36  1  0
 21 37  1  0
 23 38  1  0
 26 39  1  0
 26 40  1  0
 26 41  1  0
M  END

213
  Mrv0541 02231214312D          

 26 28  0  0  1  0            999 V2000
    7.3097    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031    0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005017

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)

> <INCHI_KEY>
IQPSEEYGBUAQFF-UHFFFAOYSA-N

> <FORMULA>
C16H15F2N3O4S

> <MOLECULAR_WEIGHT>
383.37

> <EXACT_MASS>
383.075133083

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.16844686637351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.1757533226666665

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.75737352285693

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.152252771451785

> <JCHEM_PKA_STRONGEST_BASIC>
3.554451857291244

> <JCHEM_POLAR_SURFACE_AREA>
86.33

> <JCHEM_REFRACTIVITY>
90.05200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pantoprazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005017
     RDKit          3D
Pantoprazole
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.9525   -0.8436    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545   -0.0487    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176    0.7685    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    2.1398    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    2.9732   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    2.5623   -0.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.2261    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.9266   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -0.1429    0.9060 S   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7761   -1.6347    0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -0.1917    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274    0.9072    0.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    0.5828   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886    1.2931   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    0.6712   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -0.6885   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7853   -1.4086   -1.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0401   -0.9470   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698   -1.5248   -3.0243 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9987   -1.3108   -0.8809 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408   -1.4066   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -0.7973   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -1.2195    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    0.4093    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495   -0.9516    0.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -1.3380    1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919   -0.3709    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -1.6098   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8212   -1.5077    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888    2.4668    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751    4.0307   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    0.3938   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    1.8723   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    2.3642   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    1.2369   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    0.1454   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -2.4840   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -2.2250    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -0.6176    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5212   -1.3702    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -2.3307    1.8967 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  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
  7 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 23 11  1  0
 22 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
  8 33  1  0
 14 34  1  0
 15 35  1  0
 18 36  1  0
 21 37  1  0
 23 38  1  0
 26 39  1  0
 26 40  1  0
 26 41  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 213                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      13.645   0.000   0.000  0.00  0.00           S+0
HETATM    2  F   UNK     0       4.414  -0.770   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0       3.080   1.540   0.000  0.00  0.00           F+0
HETATM    4  O   UNK     0      15.955   1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.748   1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.415   1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      19.035   1.334   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      11.206   1.239   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      11.206  -1.239   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      16.725  -2.667   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.748   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.105   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.748  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.415  -1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.955  -1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.415   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.725   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.081  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.265   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.035  -1.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.265  -2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.725   2.667   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.575   1.334   0.000  0.00  0.00           C+0
CONECT    1    6   12   14                                                  
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   18   24                                                       
CONECT    5   19   25                                                       
CONECT    6    1                                                            
CONECT    7   21   26                                                       
CONECT    8   11   12                                                       
CONECT    9   12   13                                                       
CONECT   10   15   23                                                       
CONECT   11    8   13   16                                                  
CONECT   12    1    8    9                                                  
CONECT   13    9   11   17                                                  
CONECT   14    1   15                                                       
CONECT   15   10   14   18                                                  
CONECT   16   11   19                                                       
CONECT   17   13   20                                                       
CONECT   18    4   15   21                                                  
CONECT   19    5   16   20                                                  
CONECT   20   17   19                                                       
CONECT   21    7   18   22                                                  
CONECT   22   21   23                                                       
CONECT   23   10   22                                                       
CONECT   24    4                                                            
CONECT   25    2    3    5                                                  
CONECT   26    7                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0005017
HETATM    1  C1  UNL     1      -6.953  -0.844   0.669  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.955  -0.049   0.465  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.018   0.768   0.264  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.253   2.140   0.051  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.198   2.973  -0.165  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.936   2.562  -0.188  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.613   1.226   0.009  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.209   0.927  -0.220  1.00  0.00           C  
HETATM    9  S1  UNL     1      -0.330  -0.143   0.906  1.00  0.00           S  
HETATM   10  O2  UNL     1      -0.776  -1.635   0.536  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.386  -0.192   0.340  1.00  0.00           C  
HETATM   12  N2  UNL     1       2.127   0.907   0.197  1.00  0.00           N  
HETATM   13  C8  UNL     1       3.368   0.583  -0.226  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.489   1.293  -0.528  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.669   0.671  -0.962  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.705  -0.688  -1.081  1.00  0.00           C  
HETATM   17  O3  UNL     1       6.785  -1.409  -1.477  1.00  0.00           O  
HETATM   18  C12 UNL     1       8.040  -0.947  -1.841  1.00  0.00           C  
HETATM   19  F1  UNL     1       8.470  -1.525  -3.024  1.00  0.00           F  
HETATM   20  F2  UNL     1       8.999  -1.311  -0.881  1.00  0.00           F  
HETATM   21  C13 UNL     1       4.541  -1.407  -0.766  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.377  -0.797  -0.344  1.00  0.00           C  
HETATM   23  N3  UNL     1       2.156  -1.219   0.009  1.00  0.00           N  
HETATM   24  C15 UNL     1      -3.644   0.409   0.225  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.449  -0.952   0.451  1.00  0.00           O  
HETATM   26  C16 UNL     1      -3.456  -1.338   1.830  1.00  0.00           C  
HETATM   27  H1  UNL     1      -7.992  -0.371   0.789  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.069  -1.610  -0.159  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.821  -1.508   1.582  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.289   2.467   0.072  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.475   4.031  -0.322  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.189   0.394  -1.242  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.632   1.872  -0.421  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.529   2.364  -0.440  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.537   1.237  -1.208  1.00  0.00           H  
HETATM   36  H10 UNL     1       8.039   0.145  -1.900  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.581  -2.484  -0.874  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.872  -2.225   0.022  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.920  -0.618   2.435  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.521  -1.370   2.142  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.971  -2.331   1.897  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7
CONECT    7    8   24   24
CONECT    8    9   32   33
CONECT    9   10   10   11
CONECT   11   12   12   23
CONECT   12   13
CONECT   13   14   14   22
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   17   21
CONECT   17   18
CONECT   18   19   20   36
CONECT   21   22   22   37
CONECT   22   23
CONECT   23   38
CONECT   24   25
CONECT   25   26
CONECT   26   39   40   41
END

HMDB0005017
     RDKit          3D
Pantoprazole
 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.9525   -0.8436    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545   -0.0487    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176    0.7685    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    2.1398    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    2.9732   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    2.5623   -0.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.2261    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.9266   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -0.1429    0.9060 S   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7761   -1.6347    0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -0.1917    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274    0.9072    0.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    0.5828   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886    1.2931   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    0.6712   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -0.6885   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7853   -1.4086   -1.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0401   -0.9470   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698   -1.5248   -3.0243 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9987   -1.3108   -0.8809 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408   -1.4066   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -0.7973   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556   -1.2195    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    0.4093    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495   -0.9516    0.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -1.3380    1.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919   -0.3709    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -1.6098   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8212   -1.5077    1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888    2.4668    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751    4.0307   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    0.3938   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    1.8723   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    2.3642   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367    1.2369   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    0.1454   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809   -2.4840   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -2.2250    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -0.6176    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5212   -1.3702    2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715   -2.3307    1.8967 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  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
  7 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 23 11  1  0
 22 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
  8 33  1  0
 14 34  1  0
 15 35  1  0
 18 36  1  0
 21 37  1  0
 23 38  1  0
 26 39  1  0
 26 40  1  0
 26 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pantoprazol	ChEBI
Pantoprazolum	ChEBI
Pantoloc	HMDB
Pantoprazole sodium	HMDB, MeSH
Pantoprazole sodium hydrate	HMDB
Pantozol	HMDB
Protonix	HMDB, MeSH
Protonix i.v.	HMDB
SK And F 96022	MeSH, HMDB
SK And F-96022	MeSH, HMDB
SK And F96022	MeSH, HMDB

Chemical Formula

C₁₆H₁₅F₂N₃O₄S

Average Molecular Weight

383.37

Monoisotopic Molecular Weight

383.075133083

IUPAC Name

6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

Traditional Name

pantoprazole

CAS Registry Number

102625-70-7

SMILES

COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1

InChI Identifier

InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)

InChI Key

IQPSEEYGBUAQFF-UHFFFAOYSA-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
Alkyl aryl ether
Pyridine
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Sulfoxide
Azacycle
Sulfinyl compound
Ether
Hydrocarbon derivative
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Alkyl halide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organofluorine compound (CHEBI:7915 )
aromatic ether (CHEBI:7915 )
sulfoxide (CHEBI:7915 )
pyridines (CHEBI:7915 )
benzimidazoles (CHEBI:7915 )

Ontology

Physiological effect

Organoleptic effect

Odor

bitter

Disposition

Biological location

Cell membrane (HMDB: HMDB0005017)

Biofluid or Excreta

Blood (HMDB: HMDB0005017)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 16005696)

Cellular substructure

Membrane (HMDB: HMDB0005017)

Process

Naturally occurring process

Biological process

Biochemical pathway

Pantoprazole Action Pathway (HMDB: HMDB0005017)

Drug action pathway

Pantoprazole Action Pathway (PathBank: SMP0000228)

Metabolic pathway

Pantoprazole Metabolism Pathway (PathBank: SMP0000615)

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0005017)

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	183.358	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000962

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.5 g/L	ALOGPS
logP	2.11	ALOGPS
logP	2.18	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.15	ChemAxon
pKa (Strongest Basic)	3.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.33 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.05 m³·mol⁻¹	ChemAxon
Polarizability	35.17 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.107	30932474
DeepCCS	[M-H]-	187.749	30932474
DeepCCS	[M-2H]-	221.923	30932474
DeepCCS	[M+Na]+	197.151	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	188.4	32859911
AllCCS	[M+Na]+	189.1	32859911
AllCCS	[M-H]-	182.6	32859911
AllCCS	[M+Na-2H]-	182.1	32859911
AllCCS	[M+HCOO]-	181.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pantoprazole	COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1	3724.7	Standard polar	33892256
Pantoprazole	COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1	2829.9	Standard non polar	33892256
Pantoprazole	COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1	3041.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pantoprazole,1TMS,isomer #1	COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3N2[Si](C)(C)C)=C1OC	2853.7	Semi standard non polar	33892256
Pantoprazole,1TMS,isomer #1	COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3N2[Si](C)(C)C)=C1OC	2919.6	Standard non polar	33892256
Pantoprazole,1TMS,isomer #1	COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3N2[Si](C)(C)C)=C1OC	3720.7	Standard polar	33892256
Pantoprazole,1TBDMS,isomer #1	COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3N2[Si](C)(C)C(C)(C)C)=C1OC	3021.7	Semi standard non polar	33892256
Pantoprazole,1TBDMS,isomer #1	COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3N2[Si](C)(C)C(C)(C)C)=C1OC	3116.1	Standard non polar	33892256
Pantoprazole,1TBDMS,isomer #1	COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3N2[Si](C)(C)C(C)(C)C)=C1OC	3741.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pantoprazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-2917000000-ff97714a7048457e737c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantoprazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantoprazole 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 - Pantoprazole LC-ESI-ITFT , negative-QTOF	splash10-004i-0090000000-fdcf6f79acd06edd5401	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , negative-QTOF	splash10-004i-0090000000-51e30cd23db38362ad60	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , negative-QTOF	splash10-004i-0090000000-f102a8245343f84e3b0d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , negative-QTOF	splash10-004i-0090000000-2e08d1a0248a26126d5e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , negative-QTOF	splash10-03fr-0940000000-25352b30e7648d902bc6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , negative-QTOF	splash10-03di-0900000000-b7a2f038ef5f90fc95e1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , negative-QTOF	splash10-03di-0900000000-66cb42b0034f31368f8e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , negative-QTOF	splash10-004i-0090000000-378124c9a24c3a502e9f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , negative-QTOF	splash10-004i-0090000000-f102a8245343f84e3b0d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , negative-QTOF	splash10-004i-0090000000-5e51997385e26e7da0c1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , negative-QTOF	splash10-03fr-0950000000-44836f641a9ead0cf572	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , negative-QTOF	splash10-03di-0900000000-4eb2af1f8bb7c0592920	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , negative-QTOF	splash10-03di-0900000000-8da503184069a7677ead	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , negative-QTOF	splash10-004i-0090000000-8b9e209f5ce292385d34	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-QFT , negative-QTOF	splash10-004i-0290000000-2953e2577582bbfe2ad8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , positive-QTOF	splash10-0udi-0090000000-ce081988e6394cc11545	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , positive-QTOF	splash10-0udi-0492000000-ad12657183be4d366241	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , positive-QTOF	splash10-0f79-0940000000-4c3f08a4a30021511475	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantoprazole LC-ESI-ITFT , positive-QTOF	splash10-000i-0920000000-f4a7f9db8c3b4fc1476d	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoprazole 10V, Positive-QTOF	splash10-0f89-0049000000-cf44f6e1acbbe5e11901	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoprazole 20V, Positive-QTOF	splash10-0udi-0195000000-b9ddbe060d140986f041	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoprazole 40V, Positive-QTOF	splash10-0f79-2923000000-8940dd032b12c808289a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoprazole 10V, Negative-QTOF	splash10-001i-0009000000-94d47ecfb7f86b84222c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoprazole 20V, Negative-QTOF	splash10-001i-1339000000-5b299762989a09d50d81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantoprazole 40V, Negative-QTOF	splash10-0f8i-4195000000-3a72f5276deae8c09ed0	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

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

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	10.0 +/- 0.002 uM	Adult (>18 years old)	Both	Normal	16005696	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00213

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023589

KNApSAcK ID

Not Available

Chemspider ID

4517

KEGG Compound ID

C11806

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pantoprazole

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

7915

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Kohl, Bernhard; Sturm, Ernst; Klemm, Kurt; Riedel, Richard; Figala, Volker; Rainer, Georg; Schaefer, Hartmann; Senn-Bilfinger, Joerg. [[(Dialkoxypyridyl)methyl]thio]benzimidazoles. Eur. Pat. Appl. (1986), 64 pp. CODEN: EPXXDW EP 166287 A1 19860102 CAN 105:6506 AN 1986:406506

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

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 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

3. 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

4. Potassium-transporting ATPase alpha chain 2

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 potassium absorption in various tissues.
Gene Name:: ATP12A
Uniprot ID:: P54707
Molecular weight:: 116052.03

Enzyme Details

5. Sodium/potassium-transporting ATPase subunit alpha-1

General function:: Involved in ATP binding
Specific function:: This is the catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of sodium and potassium ions across the plasma membrane. This action creates the electrochemical gradient of sodium and potassium ions, providing the energy for active transport of various nutrients.
Gene Name:: ATP1A1
Uniprot ID:: P05023
Molecular weight:: 112895.01

Enzyme Details

6. 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

Enzyme Details

7. Cytochrome P450 1A2

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. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:: CYP1A2
Uniprot ID:: P05177
Molecular weight:: 58406.915

Showing metabocard for Pantoprazole (HMDB0005017)

MOL for HMDB0005017 (Pantoprazole)

3D MOL for HMDB0005017 (Pantoprazole)

3D SDF for HMDB0005017 (Pantoprazole)

3D-SDF for HMDB0005017 (Pantoprazole)

PDB for HMDB0005017 (Pantoprazole)

3D PDB for HMDB0005017 (Pantoprazole)

SMILES for HMDB0005017 (Pantoprazole)

INCHI for HMDB0005017 (Pantoprazole)

Structure for HMDB0005017 (Pantoprazole)

3D Structure for HMDB0005017 (Pantoprazole)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes