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Showing metabocard for 1-Isopropyl-2-methylbenzene (HMDB0037050)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 22:17:35 UTC
Update Date2022-03-07 02:55:10 UTC
HMDB IDHMDB0037050
Secondary Accession Numbers
  • HMDB37050
Metabolite Identification
Common Name1-Isopropyl-2-methylbenzene
Description1-Isopropyl-2-methylbenzene belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. 1-Isopropyl-2-methylbenzene has been detected, but not quantified in, citrus. This could make 1-isopropyl-2-methylbenzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Isopropyl-2-methylbenzene.
Structure
Data?1563862969
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037050 (1-Isopropyl-2-methylbenzene)


  Mrv1652303202019022D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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   -0.4125    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    0.0000    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    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for HMDB0037050 (1-Isopropyl-2-methylbenzene)

HMDB0037050
     RDKit          3D
1-Isopropyl-2-methylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
    0.5748    1.9127    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    0.5314   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    0.1906   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -1.0949   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -2.1271   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -1.8139   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   -0.4947   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -0.1469    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    0.1449    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    0.5025   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    2.1506    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    2.3717    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    2.5283   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    1.0182   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -1.2551   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -3.1461   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -2.6374    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445   -1.2545   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -0.6543    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353    1.0081    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    0.4706    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122    1.5698   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651    0.1364   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066    0.0891   -1.2521 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  1  0
  8 10  1  0
  7  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0037050 (1-Isopropyl-2-methylbenzene)


  Mrv1652303202019022D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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   -0.4125    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    0.0000    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    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037050

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3

> <INCHI_KEY>
WWRCMNKATXZARA-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.767625665011597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2-(propan-2-yl)benzene

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.731676356

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.290000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-2-isopropylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037050 (1-Isopropyl-2-methylbenzene)

HMDB0037050
     RDKit          3D
1-Isopropyl-2-methylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
    0.5748    1.9127    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    0.5314   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    0.1906   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -1.0949   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702   -2.1271   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -1.8139   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   -0.4947   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -0.1469    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111    0.1449    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    0.5025   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    2.1506    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    2.3717    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418    2.5283   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    1.0182   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761   -1.2551   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -3.1461   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -2.6374    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445   -1.2545   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -0.6543    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353    1.0081    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    0.4706    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122    1.5698   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5651    0.1364   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066    0.0891   -1.2521 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  1  0
  8 10  1  0
  7  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0037050 (1-Isopropyl-2-methylbenzene)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   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   0.000   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   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5   10                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    6   10                                                  
CONECT   10    7    8    9                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0037050 (1-Isopropyl-2-methylbenzene)

COMPND    HMDB0037050
HETATM    1  C1  UNL     1       0.575   1.913   0.022  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.958   0.531  -0.116  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.313   0.191  -0.222  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.792  -1.095  -0.240  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.870  -2.127  -0.155  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.519  -1.814  -0.056  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.063  -0.495  -0.033  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.355  -0.147   0.013  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.811   0.145   1.440  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.042   0.502  -1.110  1.00  0.00           C  
HETATM   11  H1  UNL     1      -0.457   2.151   0.119  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.041   2.372   0.982  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.042   2.528  -0.769  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.044   1.018  -0.302  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.876  -1.255  -0.348  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.234  -3.146  -0.188  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.217  -2.637   0.003  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.845  -1.255  -0.071  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.273  -0.654   2.003  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.535   1.008   1.433  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.907   0.471   2.061  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.212   1.570  -1.140  1.00  0.00           H  
HETATM   23  H13 UNL     1      -1.565   0.136  -2.073  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.107   0.089  -1.252  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    7
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9   10   18
CONECT    9   19   20   21
CONECT   10   22   23   24
END
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SMILES for HMDB0037050 (1-Isopropyl-2-methylbenzene)

CC(C)C1=CC=CC=C1C
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INCHI for HMDB0037050 (1-Isopropyl-2-methylbenzene)

InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(1-Methylethyl)-2-methylbenzeneHMDB
1-Methyl,2-N-isopropylbenzeneHMDB
1-Methyl-2-(1-methylethyl)-benzeneHMDB
1-Methyl-2-(1-methylethyl)benzene, 9ciHMDB
1-Methyl-2-isopropylbenzeneHMDB, MeSH
1-Methyl-2-isopropylbenzolHMDB
2-IsopropyltolueneHMDB
Cymene, orthoHMDB
O-CymeneHMDB
O-CymolHMDB, MeSH
O-IsopropyltolueneHMDB
O-Mentha-1,3,5-trieneHMDB
ortho-CymeneHMDB
ortho-CymolMeSH, HMDB
Chemical FormulaC10H14
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
IUPAC Name1-methyl-2-(propan-2-yl)benzene
Traditional Name1-methyl-2-isopropylbenzene
CAS Registry Number527-84-4
SMILES
CC(C)C1=CC=CC=C1C
InChI Identifier
InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3
InChI KeyWWRCMNKATXZARA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCumenes
Direct ParentCumenes
Alternative Parents
Substituents
  • Phenylpropane
  • Cumene
  • Toluene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-71.54 °CNot Available
Boiling Point177.00 to 179.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.023 mg/mL at 25 °CNot Available
LogP4.38Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP4.11ALOGPS
logP3.73ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.29 m³·mol⁻¹ChemAxon
Polarizability16.77 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
DarkChem[M+H]+128.40231661259
DarkChem[M-H]-126.45531661259
DeepCCS[M+H]+133.1830932474
DeepCCS[M-H]-130.13530932474
DeepCCS[M-2H]-167.03630932474
DeepCCS[M+Na]+142.24830932474
AllCCS[M+H]+124.232859911
AllCCS[M+H-H2O]+119.432859911
AllCCS[M+NH4]+128.632859911
AllCCS[M+Na]+129.932859911
AllCCS[M-H]-128.332859911
AllCCS[M+Na-2H]-130.032859911
AllCCS[M+HCOO]-132.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Isopropyl-2-methylbenzeneCC(C)C1=CC=CC=C1C1283.8Standard polar33892256
1-Isopropyl-2-methylbenzeneCC(C)C1=CC=CC=C1C1028.0Standard non polar33892256
1-Isopropyl-2-methylbenzeneCC(C)C1=CC=CC=C1C1022.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Isopropyl-2-methylbenzene CI-B (Non-derivatized)splash10-000f-4900000000-9e95146a0a21b765a8c32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Isopropyl-2-methylbenzene CI-B (Non-derivatized)splash10-000f-4900000000-9e95146a0a21b765a8c32018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isopropyl-2-methylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9800000000-90eced199b00356905aa2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Isopropyl-2-methylbenzene 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 - 1-Isopropyl-2-methylbenzene 10V, Positive-QTOFsplash10-000i-0900000000-6b98b0d90b15565d72ae2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-2-methylbenzene 20V, Positive-QTOFsplash10-000i-2900000000-88d6444d760c61b2e23a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-2-methylbenzene 40V, Positive-QTOFsplash10-0gbc-9500000000-0280fe47fac1200928952016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-2-methylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-e9eba9504e8c693c88932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-2-methylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-d8e1d54b671cb752329c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-2-methylbenzene 40V, Negative-QTOFsplash10-00lu-4900000000-4c3e3b6a13cd7c3016ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-2-methylbenzene 10V, Positive-QTOFsplash10-0006-9100000000-d7681ad4748b461b3f942021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-2-methylbenzene 20V, Positive-QTOFsplash10-0006-9000000000-ef5ddc8645f08dff81c02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-2-methylbenzene 40V, Positive-QTOFsplash10-004l-9100000000-0867ab425115ab2b49ad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-2-methylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-f5fa2e4eafb73a2ce5ef2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-2-methylbenzene 20V, Negative-QTOFsplash10-001i-1900000000-d8c82ca0be5b2c4afdac2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Isopropyl-2-methylbenzene 40V, Negative-QTOFsplash10-0006-9400000000-8ea9f45bce415c4a08782021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Diarrhea-predominant IBS		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothCeliac disease details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Diarrhoea predominant irritable bowel syndrome
  1. Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Ulcerative colitis
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Celiac disease
  1. Francavilla R, Ercolini D, Piccolo M, Vannini L, Siragusa S, De Filippis F, De Pasquale I, Di Cagno R, Di Toma M, Gozzi G, Serrazanetti DI, De Angelis M, Gobbetti M: Salivary microbiota and metabolome associated with celiac disease. Appl Environ Microbiol. 2014 Jun;80(11):3416-25. doi: 10.1128/AEM.00362-14. Epub 2014 Mar 21. [PubMed:24657864 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016032
KNApSAcK IDC00010974
Chemspider ID10253
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10703
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1057011
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Rzepa J, Wojtal L, Staszek D, Grygierczyk G, Labe K, Hajnos M, Kowalska T, Waksmundzka-Hajnos M: Fingerprint of selected Salvia species by HS-GC-MS analysis of their volatile fraction. J Chromatogr Sci. 2009 Aug;47(7):575-80. [PubMed:19772730 ]
  2. Pertsovskii AL, Stel'makh VA: [Chromatographic determination of orthomenthane hydrocarbons in biological media]. Farmakol Toksikol. 1985 Jan-Feb;48(1):55-6. [PubMed:3979538 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .