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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (11)transporters (2) Show 13 proteins XML

enzymes (11)transporters (2) Show 13 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:49 UTC

Update Date

2020-02-26 21:39:20 UTC

HMDB ID

HMDB0014008

Secondary Accession Numbers

HMDB14008

Metabolite Identification

Common Name

Hydroxylansoprazole

Description

Hydroxylansoprazole is only found in individuals that have used or taken Lansoprazole. Hydroxylansoprazole is a metabolite of Lansoprazole. Hydroxylansoprazole belongs to the family of Sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.

Structure

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


  Mrv0541 06191310382D          

 26 28  0  0  0  0            999 V2000
    8.4131   -2.4488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8237   -5.7192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2526   -4.8942    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9507   -6.0212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   -4.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -1.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066   -1.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066   -3.1127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631   -2.4488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631   -3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881   -2.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -2.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881   -3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -3.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881   -2.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -2.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1257   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5382   -5.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -3.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0014008
     RDKit          3D
Hydroxylansoprazole
 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.1741    1.6962   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    0.2470   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474   -0.1110   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    0.8419   -0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475    1.1662   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8853    0.7702    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2105    1.1501    0.4120 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289    1.4005    1.7303 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8576   -0.5603    0.8105 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312   -1.4600   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -2.3469   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.9676   -0.2656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938   -0.6570   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -0.2133   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -1.6644   -0.0524 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.6510   -2.3617    1.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -1.0696    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -0.7942    1.2054 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -0.3702    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    0.0437    1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8781    0.4329    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703    0.8435    1.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119    0.4311   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9192    0.0219   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -0.3742   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -0.8072   -0.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    2.0846   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    1.9382    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    2.1654    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6024    0.7239   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137    2.2943   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510   -1.8642   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115   -3.4124   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    0.4828    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    0.2929   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    0.0421    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8351    1.1324    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461    0.7422   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986    0.0116   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -0.9215   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 13  2  1  0
 26 17  1  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 20 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 26 40  1  0
M  END


  Mrv0541 06191310382D          

 26 28  0  0  0  0            999 V2000
    8.4131   -2.4488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8237   -5.7192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2526   -4.8942    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9507   -6.0212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   -4.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -1.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066   -1.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066   -3.1127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631   -2.4488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631   -3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881   -2.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -2.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881   -3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -3.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881   -2.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -2.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1257   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5382   -5.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -3.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014008

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O)=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N3O3S/c1-9-13(20-5-4-14(9)25-8-16(17,18)19)7-26(24)15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)

> <INCHI_KEY>
IDCLTMRSSAXUNY-UHFFFAOYSA-N

> <FORMULA>
C16H14F3N3O3S

> <MOLECULAR_WEIGHT>
385.361

> <EXACT_MASS>
385.070796634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.694600718527745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazol-5-ol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.729289915

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.63392613324298

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.020602701095436

> <JCHEM_PKA_STRONGEST_BASIC>
4.163813016925799

> <JCHEM_POLAR_SURFACE_AREA>
88.10000000000001

> <JCHEM_REFRACTIVITY>
89.5889

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazol-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014008
     RDKit          3D
Hydroxylansoprazole
 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.1741    1.6962   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    0.2470   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474   -0.1110   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    0.8419   -0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475    1.1662   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8853    0.7702    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2105    1.1501    0.4120 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289    1.4005    1.7303 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8576   -0.5603    0.8105 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312   -1.4600   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -2.3469   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.9676   -0.2656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938   -0.6570   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -0.2133   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -1.6644   -0.0524 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.6510   -2.3617    1.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -1.0696    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -0.7942    1.2054 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -0.3702    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    0.0437    1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8781    0.4329    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703    0.8435    1.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119    0.4311   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9192    0.0219   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -0.3742   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -0.8072   -0.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    2.0846   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    1.9382    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    2.1654    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6024    0.7239   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137    2.2943   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510   -1.8642   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115   -3.4124   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    0.4828    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    0.2929   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    0.0421    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8351    1.1324    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461    0.7422   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986    0.0116   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -0.9215   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 13  2  1  0
 26 17  1  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 20 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 26 40  1  0
M  END

HEADER    PROTEIN                                 19-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-13         0                                  
HETATM    1  S   UNK     0      15.704  -4.571   0.000  0.00  0.00           S+0
HETATM    2  F   UNK     0      22.071 -10.676   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0      24.738  -9.136   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0      24.175 -11.240   0.000  0.00  0.00           F+0
HETATM    5  O   UNK     0      21.094  -8.572   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      16.474  -3.237   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      13.266  -3.332   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      13.266  -5.810   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      18.784  -4.571   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      16.474  -5.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.014  -5.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.784  -7.238   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.164  -4.571   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.809  -3.801   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.809  -5.341   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.324  -7.238   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.014  -8.572   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.475  -3.031   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.094  -5.905   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.475  -6.111   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.324  -4.571   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.141  -3.801   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.141  -5.341   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.635  -8.572   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.405  -9.906   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.807  -6.111   0.000  0.00  0.00           O+0
CONECT    1    6   10   13                                                  
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   25                                                            
CONECT    5   16   24                                                       
CONECT    6    1                                                            
CONECT    7   13   14                                                       
CONECT    8   13   15                                                       
CONECT    9   11   21                                                       
CONECT   10    1   11                                                       
CONECT   11    9   10   12                                                  
CONECT   12   11   16   17                                                  
CONECT   13    1    7    8                                                  
CONECT   14    7   15   18                                                  
CONECT   15    8   14   20                                                  
CONECT   16    5   12   19                                                  
CONECT   17   12                                                            
CONECT   18   14   22                                                       
CONECT   19   16   21                                                       
CONECT   20   15   23                                                       
CONECT   21    9   19                                                       
CONECT   22   18   23                                                       
CONECT   23   20   22   26                                                  
CONECT   24    5   25                                                       
CONECT   25    2    3    4   24                                             
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0060971
HETATM    1  C1  UNL     1       2.825  -0.051   2.180  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.138  -0.411   0.938  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.750  -0.075  -0.284  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.908   0.548  -0.244  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.892   1.070  -0.995  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.695   0.194  -1.893  1.00  0.00           C  
HETATM    7  F1  UNL     1       4.910  -0.413  -2.818  1.00  0.00           F  
HETATM    8  F2  UNL     1       6.449  -0.703  -1.153  1.00  0.00           F  
HETATM    9  F3  UNL     1       6.556   1.047  -2.604  1.00  0.00           F  
HETATM   10  C6  UNL     1       2.038  -0.448  -1.401  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.808  -1.108  -1.296  1.00  0.00           C  
HETATM   12  N1  UNL     1       0.291  -1.393  -0.093  1.00  0.00           N  
HETATM   13  C8  UNL     1       0.943  -1.052   1.020  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.324  -1.392   2.328  1.00  0.00           C  
HETATM   15  S1  UNL     1      -1.234  -2.226   2.144  1.00  0.00           S  
HETATM   16  O2  UNL     1      -1.136  -3.533   1.416  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.358  -1.161   1.253  1.00  0.00           C  
HETATM   18  N2  UNL     1      -2.529  -1.104  -0.083  1.00  0.00           N  
HETATM   19  C11 UNL     1      -3.462  -0.182  -0.384  1.00  0.00           C  
HETATM   20  C12 UNL     1      -4.010   0.272  -1.575  1.00  0.00           C  
HETATM   21  C13 UNL     1      -4.975   1.250  -1.612  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.531   1.711  -2.808  1.00  0.00           O  
HETATM   23  C14 UNL     1      -5.420   1.806  -0.421  1.00  0.00           C  
HETATM   24  C15 UNL     1      -4.871   1.351   0.765  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.898   0.365   0.798  1.00  0.00           C  
HETATM   26  N3  UNL     1      -3.204  -0.256   1.768  1.00  0.00           N  
HETATM   27  H1  UNL     1       3.705   0.595   1.980  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.240  -0.954   2.712  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.095   0.489   2.825  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.618   1.722  -0.418  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.422   1.846  -1.696  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.369  -0.250  -2.395  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.267  -1.392  -2.194  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.007  -1.969   2.980  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.139  -0.429   2.848  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.663  -0.162  -2.500  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.367   1.202  -3.123  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.182   2.579  -0.437  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.225   1.791   1.675  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.325  -0.043   2.799  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   13
CONECT    3    4   10
CONECT    4    5
CONECT    5    6   30   31
CONECT    6    7    8    9
CONECT   10   11   11   32
CONECT   11   12   33
CONECT   12   13   13
CONECT   13   14
CONECT   14   15   34   35
CONECT   15   16   16   17
CONECT   17   18   18   26
CONECT   18   19
CONECT   19   20   20   25
CONECT   20   21   36
CONECT   21   22   23   23
CONECT   22   37
CONECT   23   24   38
CONECT   24   25   25   39
CONECT   25   26
CONECT   26   40
END

HMDB0014008
     RDKit          3D
Hydroxylansoprazole
 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.1741    1.6962   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    0.2470   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474   -0.1110   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    0.8419   -0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475    1.1662   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8853    0.7702    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2105    1.1501    0.4120 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289    1.4005    1.7303 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8576   -0.5603    0.8105 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312   -1.4600   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -2.3469   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -1.9676   -0.2656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4938   -0.6570   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -0.2133   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085   -1.6644   -0.0524 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.6510   -2.3617    1.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6922   -1.0696    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -0.7942    1.2054 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -0.3702    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    0.0437    1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8781    0.4329    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703    0.8435    1.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119    0.4311   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9192    0.0219   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -0.3742   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -0.8072   -0.9309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    2.0846   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    1.9382    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    2.1654    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6024    0.7239   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137    2.2943   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510   -1.8642   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115   -3.4124   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    0.4828    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    0.2929   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    0.0421    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8351    1.1324    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461    0.7422   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986    0.0116   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192   -0.9215   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 13  2  1  0
 26 17  1  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 20 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 26 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy lansoprazole	HMDB
2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulphinyl}-1H-1,3-benzodiazol-6-ol	Generator
5-Hydroxylansoprazole	MeSH

Chemical Formula

C₁₆H₁₄F₃N₃O₃S

Average Molecular Weight

385.361

Monoisotopic Molecular Weight

385.070796634

IUPAC Name

2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazol-5-ol

Traditional Name

2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazol-5-ol

CAS Registry Number

Not Available

SMILES

CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O)=CC=C2N1

InChI Identifier

InChI=1S/C16H14F3N3O3S/c1-9-13(20-5-4-14(9)25-8-16(17,18)19)7-26(24)15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)

InChI Key

IDCLTMRSSAXUNY-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
1-hydroxy-2-unsubstituted benzenoid
Methylpyridine
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060971)

Organ

Kidney (HMDB: HMDB0060971)
Liver (HMDB: HMDB0060971)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060971)

Cellular substructure

Cytoplasm (HMDB: HMDB0060971)
Membrane (HMDB: HMDB0060971)

Source

Endogenous

Endogenous (HMDB: HMDB0060971)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.66 g/L	ALOGPS
logP	2.68	ALOGPS
logP	2.73	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.02	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.1 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.59 m³·mol⁻¹	ChemAxon
Polarizability	35.69 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]+	180.033	30932474
DeepCCS	[M-H]-	177.675	30932474
DeepCCS	[M-2H]-	211.069	30932474
DeepCCS	[M+Na]+	186.296	30932474
AllCCS	[M+H]+	184.4	32859911
AllCCS	[M+H-H2O]+	181.6	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	180.3	32859911
AllCCS	[M+Na-2H]-	179.7	32859911
AllCCS	[M+HCOO]-	179.2	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.	5.48 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9452 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.79 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxylansoprazole	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O)=CC=C2N1	3560.5	Standard polar	33892256
Hydroxylansoprazole	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O)=CC=C2N1	2840.9	Standard non polar	33892256
Hydroxylansoprazole	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O)=CC=C2N1	3107.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxylansoprazole,1TMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O[Si](C)(C)C)=CC=C2[NH]1	2775.5	Semi standard non polar	33892256
Hydroxylansoprazole,1TMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O[Si](C)(C)C)=CC=C2[NH]1	2775.5	Semi standard non polar	33892256
Hydroxylansoprazole,1TMS,isomer #2	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O)=CC=C2N1[Si](C)(C)C	2797.6	Semi standard non polar	33892256
Hydroxylansoprazole,1TMS,isomer #2	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O)=CC=C2N1[Si](C)(C)C	2797.6	Semi standard non polar	33892256
Hydroxylansoprazole,2TMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	2869.2	Semi standard non polar	33892256
Hydroxylansoprazole,2TMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	2879.0	Standard non polar	33892256
Hydroxylansoprazole,2TMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O[Si](C)(C)C)=CC=C2N1[Si](C)(C)C	3055.6	Standard polar	33892256
Hydroxylansoprazole,1TBDMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2[NH]1	2990.8	Semi standard non polar	33892256
Hydroxylansoprazole,1TBDMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2[NH]1	2990.8	Semi standard non polar	33892256
Hydroxylansoprazole,1TBDMS,isomer #2	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O)=CC=C2N1[Si](C)(C)C(C)(C)C	2982.8	Semi standard non polar	33892256
Hydroxylansoprazole,1TBDMS,isomer #2	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O)=CC=C2N1[Si](C)(C)C(C)(C)C	2982.8	Semi standard non polar	33892256
Hydroxylansoprazole,2TBDMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2N1[Si](C)(C)C(C)(C)C	3224.4	Semi standard non polar	33892256
Hydroxylansoprazole,2TBDMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2N1[Si](C)(C)C(C)(C)C	3297.9	Standard non polar	33892256
Hydroxylansoprazole,2TBDMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C2N1[Si](C)(C)C(C)(C)C	3222.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxylansoprazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-2952000000-c1de0f80b7a0e73b5ad9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxylansoprazole GC-MS (1 TMS) - 70eV, Positive	splash10-0fk9-7963100000-726d2b7e23c53b6e84a6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxylansoprazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxylansoprazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxylansoprazole 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylansoprazole 10V, Positive-QTOF	splash10-0f79-0179000000-57328872e170f2261542	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylansoprazole 20V, Positive-QTOF	splash10-0udi-0392000000-925983493708ce1067b5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylansoprazole 40V, Positive-QTOF	splash10-0ab9-2920000000-2d205162a10bc75f2aaa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylansoprazole 10V, Negative-QTOF	splash10-001i-0709000000-f57a02254b707c6cce15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylansoprazole 20V, Negative-QTOF	splash10-001i-0900000000-c639fd83f9c81f927ce3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylansoprazole 40V, Negative-QTOF	splash10-001i-2901000000-12d09e44e8f064494ad2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylansoprazole 10V, Negative-QTOF	splash10-001i-0906000000-a79e56e899f2add7eb6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylansoprazole 20V, Negative-QTOF	splash10-001i-2931000000-d84e6ebfe0e7aa43deae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylansoprazole 40V, Negative-QTOF	splash10-00e9-2960000000-5f593d75434ba4b829c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylansoprazole 10V, Positive-QTOF	splash10-000i-0039000000-0550354b42a9f993385a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylansoprazole 20V, Positive-QTOF	splash10-0uei-0392000000-9a67432c271977b4662c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxylansoprazole 40V, Positive-QTOF	splash10-0080-0950000000-bd5b977284c693b801ea	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Lansoprazole Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7976036

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9800271

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 13 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Cytochrome P450 4A11

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes the omega- and (omega-1)-hydroxylation of various fatty acids such as laurate, myristate and palmitate. Has little activity toward prostaglandins A1 and E1. Oxidizes arachidonic acid to 20-hydroxyeicosatetraenoic acid (20-HETE).
Gene Name:: CYP4A11
Uniprot ID:: Q02928
Molecular weight:: 59347.31

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 ]

Enzyme Details

2. 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

References

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
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 ]

Enzyme Details

3. 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

References

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
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 ]

Enzyme Details

4. 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

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
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 ]

Enzyme Details

5. 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

Matheson AJ, Jarvis B: Lansoprazole: an update of its place in the management of acid-related disorders. Drugs. 2001;61(12):1801-33. [PubMed:11693467 ]
Langtry HD, Wilde MI: Lansoprazole. An update of its pharmacological properties and clinical efficacy in the management of acid-related disorders. Drugs. 1997 Sep;54(3):473-500. [PubMed:9279507 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

6. Cytochrome P450 1B1

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. Participates in the metabolism of an as-yet-unknown biologically active molecule that is a participant in eye development.
Gene Name:: CYP1B1
Uniprot ID:: Q16678
Molecular weight:: 60845.33

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 ]

Enzyme Details

7. 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

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 ]

Enzyme Details

8. Cytochrome P450 2C18

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.
Gene Name:: CYP2C18
Uniprot ID:: P33260
Molecular weight:: 55710.075

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 ]

Enzyme Details

9. Cytochrome P450 1A1

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.
Gene Name:: CYP1A1
Uniprot ID:: P04798
Molecular weight:: 58164.815

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 ]

Enzyme Details

10. 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

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 ]

Transporters

Enzyme Details

1. Multidrug resistance protein 1

General function:: Involved in ATP binding
Specific function:: Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:: ABCB1
Uniprot ID:: P08183
Molecular weight:: 141477.3

References

Pauli-Magnus C, Rekersbrink S, Klotz U, Fromm MF: Interaction of omeprazole, lansoprazole and pantoprazole with P-glycoprotein. Naunyn Schmiedebergs Arch Pharmacol. 2001 Dec;364(6):551-7. [PubMed:11770010 ]
Kodaira C, Sugimoto M, Nishino M, Yamade M, Shirai N, Uchida S, Ikuma M, Yamada S, Watanabe H, Hishida A, Furuta T: Effect of MDR1 C3435T polymorphism on lansoprazole in healthy Japanese subjects. Eur J Clin Pharmacol. 2009 Jun;65(6):593-600. doi: 10.1007/s00228-009-0625-8. Epub 2009 Feb 24. [PubMed:19238367 ]

Enzyme Details

2. ATP-binding cassette sub-family G member 2

General function:: Involved in ATP binding
Specific function:: Xenobiotic transporter that may play an important role in the exclusion of xenobiotics from the brain. May be involved in brain-to-blood efflux. Appears to play a major role in the multidrug resistance phenotype of several cancer cell lines. When overexpressed, the transfected cells become resistant to mitoxantrone, daunorubicin and doxorubicin, display diminished intracellular accumulation of daunorubicin, and manifest an ATP- dependent increase in the efflux of rhodamine 123
Gene Name:: ABCG2
Uniprot ID:: Q9UNQ0
Molecular weight:: 72313.5

References

Suzuki K, Doki K, Homma M, Tamaki H, Hori S, Ohtani H, Sawada Y, Kohda Y: Co-administration of proton pump inhibitors delays elimination of plasma methotrexate in high-dose methotrexate therapy. Br J Clin Pharmacol. 2009 Jan;67(1):44-9. doi: 10.1111/j.1365-2125.2008.03303.x. Epub 2008 Nov 17. [PubMed:19076159 ]

Only showing the first 10 proteins. There are 13 proteins in total.

Show all enzymes and transporters

Showing metabocard for Hydroxylansoprazole (HMDB0014008)

MOL for HMDB0014008 (Hydroxylansoprazole)

3D MOL for HMDB0014008 (Hydroxylansoprazole)

3D SDF for HMDB0014008 (Hydroxylansoprazole)

3D-SDF for HMDB0014008 (Hydroxylansoprazole)

PDB for HMDB0014008 (Hydroxylansoprazole)

3D PDB for HMDB0014008 (Hydroxylansoprazole)

SMILES for HMDB0014008 (Hydroxylansoprazole)

INCHI for HMDB0014008 (Hydroxylansoprazole)

Structure for HMDB0014008 (Hydroxylansoprazole)

3D Structure for HMDB0014008 (Hydroxylansoprazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References

References

References

References

References

References

Transporters

References

References