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Showing metabocard for Cumene hydroperoxide (HMDB0250588)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:40:50 UTC
Update Date2021-10-01 19:54:32 UTC
HMDB IDHMDB0250588
Secondary Accession NumbersNone
Metabolite Identification
Common NameCumene hydroperoxide
Description This compound has been identified in human blood as reported by (PMID: 31557052 ). Cumene hydroperoxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cumene hydroperoxide 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250588 (Cumene hydroperoxide)

Structure #1
  Mrv0541 02241207192D          

 11 11  0  0  0  0            999 V2000
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0250588 (Cumene hydroperoxide)

HMDB0250588
     RDKit          3D
Cumene hydroperoxide
 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.7230   -0.3991    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767    0.1559    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -0.5601   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    1.5084   -0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.8140   -0.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -0.0019    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.9816   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    0.9181   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -0.2014    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -1.1741    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -1.1042    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    0.0794    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -0.2602    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -1.4935    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -0.2635   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -0.3164   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -1.6594   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    2.5638    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    1.8702   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    1.7209   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.2118    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -2.0457    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -1.9211    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0250588 (Cumene hydroperoxide)

Structure #1
  Mrv0541 02241207192D          

 11 11  0  0  0  0            999 V2000
    1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250588

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(OO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3

> <INCHI_KEY>
YQHLDYVWEZKEOX-UHFFFAOYSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.1904

> <EXACT_MASS>
152.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.336105039301128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylpropane-2-peroxol

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.3523831189999997

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.69756459054184

> <JCHEM_PKA_STRONGEST_BASIC>
-4.243285248097014

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
43.2811

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cumene hydroperoxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0250588 (Cumene hydroperoxide)

HMDB0250588
     RDKit          3D
Cumene hydroperoxide
 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.7230   -0.3991    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767    0.1559    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -0.5601   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    1.5084   -0.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.8140   -0.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -0.0019    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.9816   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    0.9181   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -0.2014    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -1.1741    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -1.1042    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    0.0794    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -0.2602    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -1.4935    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -0.2635   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -0.3164   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -1.6594   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382    2.5638    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    1.8702   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    1.7209   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.2118    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -2.0457    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -1.9211    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0250588 (Cumene hydroperoxide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7    9                                                  
CONECT    9    1    2    8   11                                             
CONECT   10   11                                                            
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0250588 (Cumene hydroperoxide)

COMPND    HMDB0250588
HETATM    1  C1  UNL     1      -1.723  -0.399   1.265  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.077   0.156   0.010  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.591  -0.560  -1.209  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.345   1.508  -0.143  1.00  0.00           O  
HETATM    5  O2  UNL     1      -2.607   1.814  -0.229  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.401  -0.002   0.054  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.203   0.982  -0.480  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.587   0.918  -0.475  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.176  -0.201   0.100  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.376  -1.174   0.628  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.988  -1.104   0.621  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.725   0.079   1.423  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.137  -0.260   2.170  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.944  -1.493   1.147  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.996  -0.264  -2.099  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.668  -0.316  -1.422  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.529  -1.659  -1.016  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.838   2.564   0.413  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.779   1.870  -0.940  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.184   1.721  -0.901  1.00  0.00           H  
HETATM   21  H10 UNL     1       4.257  -0.212   0.093  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.837  -2.046   1.083  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.392  -1.921   1.060  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    6
CONECT    3   15   16   17
CONECT    4    5
CONECT    5   18
CONECT    6    7    7   11
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   23
END
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SMILES for HMDB0250588 (Cumene hydroperoxide)

CC(C)(OO)C1=CC=CC=C1
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INCHI for HMDB0250588 (Cumene hydroperoxide)

InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methyl-1-phenylethyl hydroperoxideChEBI
7-Cumyl hydroperoxideChEBI
alpha,alpha-Dimethylbenzyl hydroperoxideChEBI
alpha-Cumene hydroperoxideChEBI
alpha-Cumyl hydroperoxideChEBI
CHPChEBI
Cumenyl hydroperoxideChEBI
CumolhydroperoxidChEBI
Cumyl hydroperoxideChEBI
Hydroperoxyde de cumeneChEBI
Hydroperoxyde de cumyleChEBI
Isopropylbenzene hydroperoxideChEBI
a,a-Dimethylbenzyl hydroperoxideGenerator
Α,α-dimethylbenzyl hydroperoxideGenerator
a-Cumene hydroperoxideGenerator
Α-cumene hydroperoxideGenerator
a-Cumyl hydroperoxideGenerator
Α-cumyl hydroperoxideGenerator
Cumene hydroperoxide, sodium saltMeSH
CumylhydroperoxideMeSH
Isopropyl benzene hydroperoxideMeSH
Chemical FormulaC9H12O2
Average Molecular Weight152.1904
Monoisotopic Molecular Weight152.083729628
IUPAC Name2-phenylpropane-2-peroxol
Traditional Namecumene hydroperoxide
CAS Registry NumberNot Available
SMILES
CC(C)(OO)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
InChI KeyYQHLDYVWEZKEOX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Hydroperoxide
  • Alkyl hydroperoxide
  • Peroxol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP2.17ALOGPS
logP2.35ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)11.7ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.28 m³·mol⁻¹ChemAxon
Polarizability16.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.04630932474
DeepCCS[M-H]-128.79230932474
DeepCCS[M-2H]-165.81330932474
DeepCCS[M+Na]+141.31630932474
AllCCS[M+H]+130.332859911
AllCCS[M+H-H2O]+125.732859911
AllCCS[M+NH4]+134.632859911
AllCCS[M+Na]+135.832859911
AllCCS[M-H]-131.032859911
AllCCS[M+Na-2H]-132.432859911
AllCCS[M+HCOO]-134.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.9651 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.34 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1699.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid391.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid146.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid224.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid98.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid450.2 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 Acid534.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)91.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1012.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid395.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1033.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid294.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid342.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate370.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA296.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water16.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cumene hydroperoxideCC(C)(OO)C1=CC=CC=C12135.4Standard polar33892256
Cumene hydroperoxideCC(C)(OO)C1=CC=CC=C11207.7Standard non polar33892256
Cumene hydroperoxideCC(C)(OO)C1=CC=CC=C11198.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cumene hydroperoxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fri-7900000000-ba60894dee16240880672021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cumene hydroperoxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-05vo-9700000000-3aa9664a4e0c7345afdd2014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cumene hydroperoxide 10V, Positive-QTOFsplash10-014i-1900000000-959044eabe89d14e2e442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cumene hydroperoxide 20V, Positive-QTOFsplash10-014l-7900000000-7cd17a00524f6d7c9ea82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cumene hydroperoxide 40V, Positive-QTOFsplash10-0006-9500000000-c255ff489208a8e74dc82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cumene hydroperoxide 10V, Negative-QTOFsplash10-0gb9-0900000000-479542ddfe144d5f7ba62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cumene hydroperoxide 20V, Negative-QTOFsplash10-0gb9-2900000000-14bc8174d867b2c2cd8d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cumene hydroperoxide 40V, Negative-QTOFsplash10-0fb9-9800000000-c9c11bf7febadf4528ac2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD0-1449
BiGG IDNot Available
Wikipedia LinkCumene_hydroperoxide
METLIN IDNot Available
PubChem Compound6629
PDB IDNot Available
ChEBI ID78673
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. 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 ]

Enzymes

Enzyme Details
1. Glutathione S-transferase theta-1
General function:
Posttranslational modification, protein turnover, chaperones
Specific function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Acts on 1,2-epoxy-3-(4-nitrophenoxy)propane, phenethylisothiocyanate 4-nitrobenzyl chloride and 4-nitrophenethyl bromide. Displays glutathione peroxidase activity with cumene hydroperoxide.
Gene Name:
GSTT1
Uniprot ID:
P30711
Molecular weight:
27334.755
Enzyme Details
2. Glutathione peroxidase 2
General function:
Involved in glutathione peroxidase activity
Specific function:
Could play a major role in protecting mammals from the toxicity of ingested organic hydroperoxides. Tert-butyl hydroperoxide, cumene hydroperoxide and linoleic acid hydroperoxide but not phosphatidycholine hydroperoxide, can act as acceptors.
Gene Name:
GPX2
Uniprot ID:
P18283
Molecular weight:
21953.835
Enzyme Details
3. Hematopoietic prostaglandin D synthase
General function:
Involved in glutathione transferase activity
Specific function:
Bifunctional enzyme which catalyzes both the conversion of PGH2 to PGD2, a prostaglandin involved in smooth muscle contraction/relaxation and a potent inhibitor of platelet aggregation, and the conjugation of glutathione with a wide range of aryl halides and organic isothiocyanates. Also exhibits low glutathione-peroxidase activity towards cumene hydroperoxide.
Gene Name:
HPGDS
Uniprot ID:
O60760
Molecular weight:
23343.65
Enzyme Details
4. Glutathione S-transferase theta-2
General function:
Not Available
Specific function:
Catalyzes the inactivation of reactive sulfate esters in carcinogenic arylmethanols. Highest activity towards ethacrynic acid and cumene hydroperoxide.
Gene Name:
GSTT2
Uniprot ID:
P30713
Molecular weight:
27438.755
Enzyme Details
5. Hematopoietic prostaglandin D synthase
General function:
Not Available
Specific function:
Bifunctional enzyme which catalyzes both the conversion of PGH2 to PGD2, a prostaglandin involved in smooth muscle contraction/relaxation and a potent inhibitor of platelet aggregation, and the conjugation of glutathione with a wide range of aryl halides and organic isothiocyanates. Also exhibits low glutathione-peroxidase activity towards cumene hydroperoxide.
Gene Name:
HPGDS
Uniprot ID:
O35543
Molecular weight:
23296.73