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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:49:58 UTC

Update Date

2021-09-26 23:06:34 UTC

HMDB ID

HMDB0253395

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ilaprazole sulfone

Description

Ilaprazole sulfone 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. Based on a literature review very few articles have been published on Ilaprazole sulfone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ilaprazole sulfone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ilaprazole sulfone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112113502D          

 27 30  0  0  0  0            999 V2000
   -3.9284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0253395
     RDKit          3D
Ilaprazole sulfone
 45 48  0  0  0  0  0  0  0  0999 V2000
    8.1943    0.1411   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056    0.4813    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -0.2441    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312   -1.5389   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -2.2072   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   -1.5410   -0.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -0.3216    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    0.4272    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778    1.1167    0.4806 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.3925    2.1953    1.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    2.0965   -0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    0.4166   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.1214   -1.4621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -0.2036   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -0.4426   -2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521   -0.5738   -1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462   -0.4754   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2662   -0.4362   -0.1956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8465   -1.2411    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1294   -0.7661    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2912    0.3701    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1324    0.5530   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -0.2436    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -0.1134   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    0.2518    0.6534 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666    0.3497    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183    1.8013    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961    0.9499   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9051    0.1944    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2729   -0.7795   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359   -2.0237   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -3.2342   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    0.9121    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -0.5339    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -0.5096   -3.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -0.7161   -2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.1563    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7765   -1.2371    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1242    1.0373    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9276    1.3730   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   -0.1900    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    0.3821    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    2.0911    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    2.1284    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    2.3389   -0.1207 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  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 23  1  0
 23 24  2  0
 24 25  1  0
  7 26  2  0
 26 27  1  0
 26  3  1  0
 25 12  1  0
 24 14  1  0
 22 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
 15 35  1  0
 16 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END


  Mrv1652309112113502D          

 27 30  0  0  0  0            999 V2000
   -3.9284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253395

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C)C(CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)N2C=CC=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O3S/c1-13-17(20-8-7-18(13)26-2)12-27(24,25)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)

> <INCHI_KEY>
VKIMQHKFWOTNOJ-UHFFFAOYSA-N

> <FORMULA>
C19H18N4O3S

> <MOLECULAR_WEIGHT>
382.44

> <EXACT_MASS>
382.10996163

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.55595955695275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-methoxy-3-methylpyridin-2-yl)methanesulfonyl]-6-(1H-pyrrol-1-yl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.146171530666667

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.62995765220445

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.364287753076211

> <JCHEM_PKA_STRONGEST_BASIC>
3.969171329498383

> <JCHEM_POLAR_SURFACE_AREA>
89.87000000000002

> <JCHEM_REFRACTIVITY>
111.38670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-methoxy-3-methylpyridin-2-yl)methanesulfonyl]-5-(pyrrol-1-yl)-3H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253395
     RDKit          3D
Ilaprazole sulfone
 45 48  0  0  0  0  0  0  0  0999 V2000
    8.1943    0.1411   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056    0.4813    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -0.2441    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312   -1.5389   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -2.2072   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   -1.5410   -0.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -0.3216    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    0.4272    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778    1.1167    0.4806 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.3925    2.1953    1.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    2.0965   -0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    0.4166   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.1214   -1.4621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -0.2036   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -0.4426   -2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521   -0.5738   -1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462   -0.4754   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2662   -0.4362   -0.1956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8465   -1.2411    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1294   -0.7661    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2912    0.3701    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1324    0.5530   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -0.2436    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -0.1134   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    0.2518    0.6534 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666    0.3497    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183    1.8013    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961    0.9499   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9051    0.1944    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2729   -0.7795   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359   -2.0237   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -3.2342   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    0.9121    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -0.5339    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -0.5096   -3.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -0.7161   -2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.1563    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7765   -1.2371    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1242    1.0373    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9276    1.3730   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   -0.1900    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    0.3821    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    2.0911    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    2.1284    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    2.3389   -0.1207 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  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 23  1  0
 23 24  2  0
 24 25  1  0
  7 26  2  0
 26 27  1  0
 26  3  1  0
 25 12  1  0
 24 14  1  0
 22 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
 15 35  1  0
 16 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -7.333  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.563   0.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.333   1.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.563   2.698   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.023   2.698   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.253   1.365   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.023   0.031   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.253  -1.303   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -2.713  -1.303   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0      -2.713   0.237   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.713  -2.843   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       5.198   0.237   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       5.359   1.769   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.865   2.089   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.635   0.755   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.605  -0.389   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.873   1.365   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.643   0.031   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   14                                                       
CONECT   21   18   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26    3   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0253395
HETATM    1  C1  UNL     1       8.194   0.141  -0.190  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.906   0.481   0.152  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.741  -0.244   0.051  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.631  -1.539  -0.439  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.446  -2.207  -0.515  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.323  -1.541  -0.074  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.308  -0.322   0.404  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.265   0.427   1.081  1.00  0.00           C  
HETATM    9  S1  UNL     1       0.878   1.117   0.481  1.00  0.00           S  
HETATM   10  O2  UNL     1       0.392   2.195   1.511  1.00  0.00           O  
HETATM   11  O3  UNL     1       1.324   2.097  -0.740  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.529   0.417  -0.198  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.917   0.121  -1.462  1.00  0.00           N  
HETATM   14  C8  UNL     1      -2.230  -0.204  -1.424  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.208  -0.443  -2.377  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.552  -0.574  -1.993  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.946  -0.475  -0.697  1.00  0.00           C  
HETATM   18  N3  UNL     1      -6.266  -0.436  -0.196  1.00  0.00           N  
HETATM   19  C12 UNL     1      -6.846  -1.241   0.681  1.00  0.00           C  
HETATM   20  C13 UNL     1      -8.129  -0.766   1.007  1.00  0.00           C  
HETATM   21  C14 UNL     1      -8.291   0.370   0.285  1.00  0.00           C  
HETATM   22  C15 UNL     1      -7.132   0.553  -0.445  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.960  -0.244   0.261  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.633  -0.113  -0.118  1.00  0.00           C  
HETATM   25  N4  UNL     1      -1.622   0.252   0.653  1.00  0.00           N  
HETATM   26  C18 UNL     1       4.567   0.350   0.468  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.618   1.801   0.867  1.00  0.00           C  
HETATM   28  H1  UNL     1       8.596   0.950  -0.907  1.00  0.00           H  
HETATM   29  H2  UNL     1       8.905   0.194   0.644  1.00  0.00           H  
HETATM   30  H3  UNL     1       8.273  -0.780  -0.810  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.536  -2.024  -0.772  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.374  -3.234  -0.908  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.646   0.912   2.074  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.778  -0.534   1.779  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.943  -0.510  -3.404  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.267  -0.716  -2.779  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.430  -2.156   1.120  1.00  0.00           H  
HETATM   38  H11 UNL     1      -8.776  -1.237   1.696  1.00  0.00           H  
HETATM   39  H12 UNL     1      -9.124   1.037   0.265  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.928   1.373  -1.127  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.260  -0.190   1.302  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.619   0.382   1.685  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.508   2.091   1.414  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.736   2.128   1.425  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.667   2.339  -0.121  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7
CONECT    7    8   26   26
CONECT    8    9   33   34
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   13   25
CONECT   13   14
CONECT   14   15   15   24
CONECT   15   16   35
CONECT   16   17   17   36
CONECT   17   18   23
CONECT   18   19   22
CONECT   19   20   20   37
CONECT   20   21   38
CONECT   21   22   22   39
CONECT   22   40
CONECT   23   24   24   41
CONECT   24   25
CONECT   25   42
CONECT   26   27
CONECT   27   43   44   45
END

HMDB0253395
     RDKit          3D
Ilaprazole sulfone
 45 48  0  0  0  0  0  0  0  0999 V2000
    8.1943    0.1411   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056    0.4813    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -0.2441    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312   -1.5389   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -2.2072   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   -1.5410   -0.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -0.3216    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    0.4272    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778    1.1167    0.4806 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.3925    2.1953    1.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    2.0965   -0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292    0.4166   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.1214   -1.4621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303   -0.2036   -1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076   -0.4426   -2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521   -0.5738   -1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462   -0.4754   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2662   -0.4362   -0.1956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8465   -1.2411    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1294   -0.7661    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2912    0.3701    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1324    0.5530   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603   -0.2436    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -0.1134   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    0.2518    0.6534 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666    0.3497    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183    1.8013    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961    0.9499   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9051    0.1944    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2729   -0.7795   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359   -2.0237   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -3.2342   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463    0.9121    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -0.5339    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -0.5096   -3.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -0.7161   -2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.1563    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7765   -1.2371    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1242    1.0373    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9276    1.3730   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   -0.1900    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    0.3821    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    2.0911    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    2.1284    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    2.3389   -0.1207 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  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 23  1  0
 23 24  2  0
 24 25  1  0
  7 26  2  0
 26 27  1  0
 26  3  1  0
 25 12  1  0
 24 14  1  0
 22 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
 15 35  1  0
 16 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 25 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ilaprazole sulphone	Generator

Chemical Formula

C₁₉H₁₈N₄O₃S

Average Molecular Weight

382.44

Monoisotopic Molecular Weight

382.10996163

IUPAC Name

2-[(4-methoxy-3-methylpyridin-2-yl)methanesulfonyl]-6-(1H-pyrrol-1-yl)-1H-1,3-benzodiazole

Traditional Name

2-[(4-methoxy-3-methylpyridin-2-yl)methanesulfonyl]-5-(pyrrol-1-yl)-3H-1,3-benzodiazole

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)N2C=CC=C2)=NC=C1

InChI Identifier

InChI=1S/C19H18N4O3S/c1-13-17(20-8-7-18(13)26-2)12-27(24,25)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)

InChI Key

VKIMQHKFWOTNOJ-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
Methylpyridine
Pyridine
Substituted pyrrole
Benzenoid
Azole
Imidazole
Pyrrole
Sulfone
Sulfonyl
Heteroaromatic compound
Ether
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
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 (PMID: 31557052)

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
logP	2.49	ALOGPS
logP	3.15	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.36	ChemAxon
pKa (Strongest Basic)	3.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.87 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.39 m³·mol⁻¹	ChemAxon
Polarizability	38.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.9	30932474
DeepCCS	[M-H]-	195.542	30932474
DeepCCS	[M-2H]-	228.834	30932474
DeepCCS	[M+Na]+	204.062	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ilaprazole sulfone	COC1=C(C)C(CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)N2C=CC=C2)=NC=C1	4828.8	Standard polar	33892256
Ilaprazole sulfone	COC1=C(C)C(CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)N2C=CC=C2)=NC=C1	3378.0	Standard non polar	33892256
Ilaprazole sulfone	COC1=C(C)C(CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)N2C=CC=C2)=NC=C1	3831.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ilaprazole sulfone,1TMS,isomer #1	COC1=CC=NC(CS(=O)(=O)C2=NC3=CC=C(N4C=CC=C4)C=C3N2[Si](C)(C)C)=C1C	3584.0	Semi standard non polar	33892256
Ilaprazole sulfone,1TMS,isomer #1	COC1=CC=NC(CS(=O)(=O)C2=NC3=CC=C(N4C=CC=C4)C=C3N2[Si](C)(C)C)=C1C	3437.4	Standard non polar	33892256
Ilaprazole sulfone,1TMS,isomer #1	COC1=CC=NC(CS(=O)(=O)C2=NC3=CC=C(N4C=CC=C4)C=C3N2[Si](C)(C)C)=C1C	4756.2	Standard polar	33892256
Ilaprazole sulfone,1TBDMS,isomer #1	COC1=CC=NC(CS(=O)(=O)C2=NC3=CC=C(N4C=CC=C4)C=C3N2[Si](C)(C)C(C)(C)C)=C1C	3731.4	Semi standard non polar	33892256
Ilaprazole sulfone,1TBDMS,isomer #1	COC1=CC=NC(CS(=O)(=O)C2=NC3=CC=C(N4C=CC=C4)C=C3N2[Si](C)(C)C(C)(C)C)=C1C	3687.8	Standard non polar	33892256
Ilaprazole sulfone,1TBDMS,isomer #1	COC1=CC=NC(CS(=O)(=O)C2=NC3=CC=C(N4C=CC=C4)C=C3N2[Si](C)(C)C(C)(C)C)=C1C	4679.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ilaprazole sulfone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-3921000000-ba2970463b71c3821a0b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ilaprazole sulfone 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 - Ilaprazole sulfone 10V, Positive-QTOF	splash10-001i-0009000000-75a15f5516bb4d218c25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilaprazole sulfone 20V, Positive-QTOF	splash10-000i-1901000000-4ddd6c2b74e75f2900b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilaprazole sulfone 40V, Positive-QTOF	splash10-0532-8962000000-ea3df42f990854362ece	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilaprazole sulfone 10V, Negative-QTOF	splash10-001i-0009000000-82f84cefff24430f6d40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilaprazole sulfone 20V, Negative-QTOF	splash10-001i-0239000000-e42cc91eb1bbe992d117	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ilaprazole sulfone 40V, Negative-QTOF	splash10-001i-0900000000-138d8a29b0cfbf699cd1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

107438401

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101543865

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ilaprazole sulfone (HMDB0253395)

MOL for HMDB0253395 (Ilaprazole sulfone)

3D MOL for HMDB0253395 (Ilaprazole sulfone)

3D SDF for HMDB0253395 (Ilaprazole sulfone)

3D-SDF for HMDB0253395 (Ilaprazole sulfone)

PDB for HMDB0253395 (Ilaprazole sulfone)

3D PDB for HMDB0253395 (Ilaprazole sulfone)

SMILES for HMDB0253395 (Ilaprazole sulfone)

INCHI for HMDB0253395 (Ilaprazole sulfone)

Structure for HMDB0253395 (Ilaprazole sulfone)

3D Structure for HMDB0253395 (Ilaprazole sulfone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra