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Showing metabocard for Oltipraz (HMDB0041967)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:50:32 UTC
Update Date2022-03-07 02:57:14 UTC
HMDB IDHMDB0041967
Secondary Accession Numbers
  • HMDB41967
Metabolite Identification
Common NameOltipraz
DescriptionOltipraz, also known as RP 35972 or 4-methyl-PDT, belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Based on a literature review a significant number of articles have been published on Oltipraz.
Structure
Data?1563863719
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041967 (Oltipraz)


  Mrv0541 09131211502D          

 13 14  0  0  0  0            999 V2000
    4.2032    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041967 (Oltipraz)

HMDB0041967
     RDKit          3D
Oltipraz
 19 20  0  0  0  0  0  0  0  0999 V2000
    1.6486   -1.3168    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    0.2076    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    0.9840   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    0.4714   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    1.3350   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427    0.8386   -0.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -0.4802   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -1.3290   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -0.8314   -0.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    2.6677   -0.0289 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    2.4998    0.1078 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    0.8033    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    0.0009    0.2679 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   -1.6085    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -1.7898    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -1.6577   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    2.4266   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253   -0.8304   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -2.3912   -0.1149 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12  2  1  0
  9  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
M  END
Download

3D SDF for HMDB0041967 (Oltipraz)


  Mrv0541 09131211502D          

 13 14  0  0  0  0            999 V2000
    4.2032    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041967

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(SSC1=S)C1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3

> <INCHI_KEY>
CKNAQFVBEHDJQV-UHFFFAOYSA-N

> <FORMULA>
C8H6N2S3

> <MOLECULAR_WEIGHT>
226.342

> <EXACT_MASS>
225.969310272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.180749859538707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-5-(pyrazin-2-yl)-3H-1,2-dithiole-3-thione

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.7903310743333334

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.22627568884486748

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
63.359

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oltipraz

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041967 (Oltipraz)

HMDB0041967
     RDKit          3D
Oltipraz
 19 20  0  0  0  0  0  0  0  0999 V2000
    1.6486   -1.3168    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    0.2076    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    0.9840   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    0.4714   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    1.3350   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427    0.8386   -0.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -0.4802   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -1.3290   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -0.8314   -0.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    2.6677   -0.0289 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    2.4998    0.1078 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033    0.8033    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    0.0009    0.2679 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050   -1.6085    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -1.7898    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -1.6577   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    2.4266   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253   -0.8304   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -2.3912   -0.1149 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12  2  1  0
  9  4  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
M  END
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PDB for HMDB0041967 (Oltipraz)

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       7.846   3.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.136   8.895   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.802   8.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.469   6.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.136   5.815   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.136   4.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.906   1.905   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.469   8.125   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.802   6.585   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       6.811   0.659   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       3.890   3.370   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0       4.366   1.905   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    9                                                       
CONECT    3    2   10                                                       
CONECT    4    6    9                                                       
CONECT    5    1    7    8                                                  
CONECT    6    4    7   10                                                  
CONECT    7    5    6   12                                                  
CONECT    8    5   11   13                                                  
CONECT    9    2    4                                                       
CONECT   10    3    6                                                       
CONECT   11    8                                                            
CONECT   12    7   13                                                       
CONECT   13    8   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0041967 (Oltipraz)

COMPND    HMDB0041967
HETATM    1  C1  UNL     1       1.649  -1.317   0.128  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.790   0.208   0.092  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.676   0.984  -0.000  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.725   0.471  -0.077  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.794   1.335  -0.167  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.043   0.839  -0.235  1.00  0.00           N  
HETATM    7  C6  UNL     1      -3.303  -0.480  -0.218  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.220  -1.329  -0.127  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.976  -0.831  -0.060  1.00  0.00           N  
HETATM   10  S1  UNL     1       0.966   2.668  -0.029  1.00  0.00           S  
HETATM   11  S2  UNL     1       3.037   2.500   0.108  1.00  0.00           S  
HETATM   12  C8  UNL     1       3.003   0.803   0.153  1.00  0.00           C  
HETATM   13  S3  UNL     1       4.467   0.001   0.268  1.00  0.00           S  
HETATM   14  H1  UNL     1       1.005  -1.609   0.988  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.616  -1.790   0.290  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.257  -1.658  -0.841  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.639   2.427  -0.184  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.325  -0.830  -0.275  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.441  -2.391  -0.115  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   12
CONECT    3    4   10
CONECT    4    5    5    9
CONECT    5    6   17
CONECT    6    7    7
CONECT    7    8   18
CONECT    8    9    9   19
CONECT   10   11
CONECT   11   12
CONECT   12   13   13
END
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SMILES for HMDB0041967 (Oltipraz)

CC1=C(SSC1=S)C1=CN=CC=N1
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INCHI for HMDB0041967 (Oltipraz)

InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Methyl-5-pyrazinyl-3H-1,2-dithiole-3-thioneChEBI
5-(2-Pyrazinyl)-4-methyl-1,2-dithiole-3-thioneChEBI
OltiprazumChEBI
RP 35972ChEBI
RP-35,972ChEBI
5-(2-Pyrazinyl)-4-methyl-1,2-dithiol-3-thioneHMDB
4-Methyl-PDTHMDB
35 972 R.P.HMDB
Chemical FormulaC8H6N2S3
Average Molecular Weight226.342
Monoisotopic Molecular Weight225.969310272
IUPAC Name4-methyl-5-(pyrazin-2-yl)-3H-1,2-dithiole-3-thione
Traditional Nameoltipraz
CAS Registry Number64224-21-1
SMILES
CC1=C(SSC1=S)C1=CN=CC=N1
InChI Identifier
InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3
InChI KeyCKNAQFVBEHDJQV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • 1,2-dithiole-3-thione
  • Pyrazine
  • Heteroaromatic compound
  • Dithiole
  • 1,2-dithiole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP1.75ALOGPS
logP1.79ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)0.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity63.36 m³·mol⁻¹ChemAxon
Polarizability22.18 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.29531661259
DarkChem[M-H]-141.75331661259
DeepCCS[M+H]+136.04230932474
DeepCCS[M-H]-132.28730932474
DeepCCS[M-2H]-169.88230932474
DeepCCS[M+Na]+145.42130932474
AllCCS[M+H]+143.832859911
AllCCS[M+H-H2O]+139.732859911
AllCCS[M+NH4]+147.632859911
AllCCS[M+Na]+148.732859911
AllCCS[M-H]-141.232859911
AllCCS[M+Na-2H]-141.632859911
AllCCS[M+HCOO]-142.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.2.81 minutes32390414
Predicted by Siyang on May 30, 202212.2766 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.7 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1517.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid415.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid156.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid293.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid101.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid438.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid507.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)82.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid980.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid259.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid978.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid301.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid420.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate382.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA291.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water175.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OltiprazCC1=C(SSC1=S)C1=CN=CC=N12735.2Standard polar33892256
OltiprazCC1=C(SSC1=S)C1=CN=CC=N11950.8Standard non polar33892256
OltiprazCC1=C(SSC1=S)C1=CN=CC=N12241.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Oltipraz GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fi1-4920000000-60677f0b7b091bb6734c2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oltipraz GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oltipraz GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oltipraz 10V, Positive-QTOFsplash10-004i-0090000000-ce9c1a622423f007c1092017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oltipraz 20V, Positive-QTOFsplash10-004i-0490000000-414672cb986fd0c578cc2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oltipraz 40V, Positive-QTOFsplash10-0fkd-9800000000-9f859ae312457f0c26102017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oltipraz 10V, Negative-QTOFsplash10-00di-0190000000-c9e3929f1beb5f243d2d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oltipraz 20V, Negative-QTOFsplash10-00di-1490000000-d8175cb11a75030c94ee2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oltipraz 40V, Negative-QTOFsplash10-0002-6900000000-861554ece86b44d43e7f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oltipraz 10V, Positive-QTOFsplash10-004i-0090000000-1a6fef210add2aae025c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oltipraz 20V, Positive-QTOFsplash10-004i-0090000000-1a6fef210add2aae025c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oltipraz 40V, Positive-QTOFsplash10-00kb-3900000000-8e3302f2a22a875f60602021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oltipraz 10V, Negative-QTOFsplash10-00di-0090000000-4d615ab1c3fe793fa09f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oltipraz 20V, Negative-QTOFsplash10-00di-0290000000-f44a0b79c3c9527a6d572021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oltipraz 40V, Negative-QTOFsplash10-00di-4900000000-eb378d09e2b309a63a832021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB12539
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID43066
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOltipraz
METLIN IDNot Available
PubChem Compound47318
PDB IDNot Available
ChEBI ID77319
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Piton A, Rauch C, Langouet S, Guillouzo A, Morel F: Involvement of pregnane X receptor in the regulation of CYP2B6 gene expression by oltipraz in human hepatocytes. Toxicol In Vitro. 2010 Mar;24(2):452-9. doi: 10.1016/j.tiv.2009.09.025. Epub 2009 Oct 12. [PubMed:19833192 ]
  2. Kim SG, Kim YM, Choi YH, Lee MG, Choi JY, Han JY, Cho SH, Jang JW, Um SH, Chon CY, Lee DH, Jang JJ, Yu ES, Lee YS: Pharmacokinetics of oltipraz and its major metabolite (RM) in patients with liver fibrosis or cirrhosis: relationship with suppression of circulating TGF-beta1. Clin Pharmacol Ther. 2010 Sep;88(3):360-8. doi: 10.1038/clpt.2010.89. Epub 2010 Jul 21. [PubMed:20664537 ]
  3. Kim SG, Kim YM, Choi JY, Han JY, Jang JW, Cho SH, Um SH, Chon CY, Lee DH, Jang JJ, Yu E, Lee YS: Oltipraz therapy in patients with liver fibrosis or cirrhosis: a randomized, double-blind, placebo-controlled phase II trial. J Pharm Pharmacol. 2011 May;63(5):627-35. doi: 10.1111/j.2042-7158.2011.01259.x. Epub 2011 Mar 14. [PubMed:21492164 ]
  4. Aqil F, Jeyabalan J, Kausar H, Bansal SS, Sharma RJ, Singh IP, Vadhanam MV, Gupta RC: Multi-layer polymeric implants for sustained release of chemopreventives. Cancer Lett. 2012 Dec 29;326(1):33-40. doi: 10.1016/j.canlet.2012.07.017. Epub 2012 Jul 20. [PubMed:22820161 ]
  5. Eba S, Hoshikawa Y, Moriguchi T, Mitsuishi Y, Satoh H, Ishida K, Watanabe T, Shimizu T, Shimokawa H, Okada Y, Yamamoto M, Kondo T: The nuclear factor erythroid 2-related factor 2 activator oltipraz attenuates chronic hypoxia-induced cardiopulmonary alterations in mice. Am J Respir Cell Mol Biol. 2013 Aug;49(2):324-33. doi: 10.1165/rcmb.2011-0396OC. [PubMed:23590302 ]
  6. Shimozono R, Asaoka Y, Yoshizawa Y, Aoki T, Noda H, Yamada M, Kaino M, Mochizuki H: Nrf2 activators attenuate the progression of nonalcoholic steatohepatitis-related fibrosis in a dietary rat model. Mol Pharmacol. 2013 Jul;84(1):62-70. doi: 10.1124/mol.112.084269. Epub 2013 Apr 16. [PubMed:23592516 ]
  7. Cerf P, Moyroud J, Coulanges P: [The treatment of Schistosomiasis mansoni with RP 35972 (Oltipraz). Preliminary results (author's transl)]. Bull Soc Pathol Exot Filiales. 1982 Mar-Apr;75(2):174-8. [PubMed:7105289 ]
  8. Benson AB 3rd: Oltipraz: a laboratory and clinical review. J Cell Biochem Suppl. 1993;17F:278-91. [PubMed:8412206 ]