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Showing metabocard for Hemimellitene (HMDB0059901)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:35:46 UTC
Update Date2022-03-07 03:17:38 UTC
HMDB IDHMDB0059901
Secondary Accession Numbers
  • HMDB59901
Metabolite Identification
Common NameHemimellitene
DescriptionHemimellitene, also known as hemellitol, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Hemimellitene is possibly neutral. Outside of the human body, Hemimellitene is found, on average, in the highest concentration within black walnuts. Hemimellitene has also been detected, but not quantified in, corns and sweet cherries. This could make hemimellitene a potential biomarker for the consumption of these foods. Hemimellitene, with regard to humans, has been found to be associated with several diseases such as asthma and ulcerative colitis; hemimellitene has also been linked to the inborn metabolic disorder celiac disease. These are compounds containing a benzene ring which bears a methane group.
Structure
Data?1563865989
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059901 (Hemimellitene)


  Mrv1652303202019002D          

  9  9  0  0  0  0            999 V2000
    0.7145    1.2375    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
    1.4289    0.0000    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
    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
   -0.7145   -0.4125    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
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3D MOL for HMDB0059901 (Hemimellitene)

HMDB0059901
     RDKit          3D
Hemimellitene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.4766   -0.1879    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724    0.3943    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    1.7495   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    2.3140   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    1.5013   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.1399   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -0.7334   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -0.3987    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -1.8361    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -0.5237    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    0.5771    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -1.0689   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    2.4079   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    3.3816   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    1.9153   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.1577    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.2635   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -1.4975    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -2.0784    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -2.3501   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -2.2849   -0.2068 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  1  0
  6  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0059901 (Hemimellitene)


  Mrv1652303202019002D          

  9  9  0  0  0  0            999 V2000
    0.7145    1.2375    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
    1.4289    0.0000    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
    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
   -0.7145   -0.4125    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059901

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3

> <INCHI_KEY>
FYGHSUNMUKGBRK-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.1916

> <EXACT_MASS>
120.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.963828455940837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trimethylbenzene

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.5135099839999997

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
41.181599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trimethylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0059901 (Hemimellitene)

HMDB0059901
     RDKit          3D
Hemimellitene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.4766   -0.1879    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724    0.3943    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    1.7495   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    2.3140   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    1.5013   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.1399   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151   -0.7334   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -0.3987    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -1.8361    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -0.5237    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    0.5771    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -1.0689   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    2.4079   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    3.3816   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    1.9153   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.1577    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.2635   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -1.4975    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -2.0784    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -2.3501   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -2.2849   -0.2068 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  1  0
  6  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  7 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0059901 (Hemimellitene)

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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   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       0.000   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   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
CONECT    1    2    6    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    1                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0059901 (Hemimellitene)

COMPND    HMDB0059901
HETATM    1  C1  UNL     1      -2.477  -0.188   0.317  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.172   0.394   0.080  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.039   1.749  -0.116  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.217   2.314  -0.344  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.330   1.501  -0.374  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.214   0.140  -0.180  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.415  -0.733  -0.213  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.049  -0.399   0.046  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.197  -1.836   0.254  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.516  -0.524   1.393  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.269   0.577   0.197  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.730  -1.069  -0.291  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.894   2.408  -0.097  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.264   3.382  -0.491  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.311   1.915  -0.549  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.335  -0.158   0.012  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.456  -1.263  -1.184  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.344  -1.498   0.613  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.122  -2.078   1.347  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.675  -2.350  -0.212  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.095  -2.285  -0.207  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    8
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6   15
CONECT    6    7    8    8
CONECT    7   16   17   18
CONECT    8    9
CONECT    9   19   20   21
END
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SMILES for HMDB0059901 (Hemimellitene)

CC1=CC=CC(C)=C1C
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INCHI for HMDB0059901 (Hemimellitene)

InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
HemellitolChEBI
HemimellitolChEBI
HemimelliteneChEBI
Chemical FormulaC9H12
Average Molecular Weight120.1916
Monoisotopic Molecular Weight120.093900384
IUPAC Name1,2,3-trimethylbenzene
Traditional Name1,2,3-trimethylbenzene
CAS Registry NumberNot Available
SMILES
CC1=CC=CC(C)=C1C
InChI Identifier
InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
InChI KeyFYGHSUNMUKGBRK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
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 Solubility0.079 g/LALOGPS
logP3.63ALOGPS
logP3.51ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.18 m³·mol⁻¹ChemAxon
Polarizability14.96 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]+125.63531661259
DarkChem[M-H]-121.37431661259
DeepCCS[M+H]+128.32830932474
DeepCCS[M-H]-125.30630932474
DeepCCS[M-2H]-162.13830932474
DeepCCS[M+Na]+137.24830932474
AllCCS[M+H]+118.932859911
AllCCS[M+H-H2O]+114.132859911
AllCCS[M+NH4]+123.532859911
AllCCS[M+Na]+124.832859911
AllCCS[M-H]-119.632859911
AllCCS[M+Na-2H]-121.632859911
AllCCS[M+HCOO]-123.932859911

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, 2022.5.17 minutes32390414
Predicted by Siyang on May 30, 202217.6092 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.35 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1946.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid662.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid260.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid459.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid343.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid752.4 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 Acid759.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)268.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1517.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid594.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1615.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid530.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid465.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate573.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA413.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water41.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HemimelliteneCC1=CC=CC(C)=C1C1316.6Standard polar33892256
HemimelliteneCC1=CC=CC(C)=C1C997.9Standard non polar33892256
HemimelliteneCC1=CC=CC(C)=C1C1012.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hemimellitene EI-B (Non-derivatized)splash10-0ab9-0900000000-efe82e901f88e23974872017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hemimellitene CI-B (Non-derivatized)splash10-00di-0900000000-40ecbbb508b8b022f78d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hemimellitene EI-B (Non-derivatized)splash10-0a4i-4900000000-82bebdcf0868386b88db2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hemimellitene EI-B (Non-derivatized)splash10-0ab9-2900000000-4249969893bf07e58bb12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hemimellitene CI-B (Non-derivatized)splash10-00di-0900000000-9945be0d63dac31433582017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hemimellitene EI-B (Non-derivatized)splash10-0ab9-0900000000-efe82e901f88e23974872018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hemimellitene CI-B (Non-derivatized)splash10-00di-0900000000-40ecbbb508b8b022f78d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hemimellitene EI-B (Non-derivatized)splash10-0a4i-4900000000-82bebdcf0868386b88db2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hemimellitene EI-B (Non-derivatized)splash10-0ab9-2900000000-4249969893bf07e58bb12018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hemimellitene CI-B (Non-derivatized)splash10-00di-0900000000-9945be0d63dac31433582018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hemimellitene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6900000000-7497a8f53897f14cd3f62016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hemimellitene 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 - Hemimellitene 10V, Positive-QTOFsplash10-00di-0900000000-84665ad8e417cd5c3c6e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemimellitene 20V, Positive-QTOFsplash10-00di-1900000000-f3b880efa2d189ad22df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemimellitene 40V, Positive-QTOFsplash10-0zmi-9300000000-4526785e0974887f23312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemimellitene 10V, Negative-QTOFsplash10-014i-0900000000-364d74a767355bac422b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemimellitene 20V, Negative-QTOFsplash10-014i-0900000000-bad80091043871bb47022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemimellitene 40V, Negative-QTOFsplash10-014i-4900000000-96ca2cd3fe1b04e09ac52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemimellitene 10V, Positive-QTOFsplash10-00di-1900000000-44355cb462a3161d65f42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemimellitene 20V, Positive-QTOFsplash10-00mo-9100000000-831e64ea6dad6547ba642021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemimellitene 40V, Positive-QTOFsplash10-004i-9100000000-de92d53aa816f86a5d802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemimellitene 10V, Negative-QTOFsplash10-014i-0900000000-794ffb5dd5f7d8f3ef502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemimellitene 20V, Negative-QTOFsplash10-014i-0900000000-9a88b994768feba6ee262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemimellitene 40V, Negative-QTOFsplash10-014i-1900000000-47acabbb26bb09a36a262021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAsthma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothCeliac disease details
Associated Disorders and Diseases
Disease References
Asthma
  1. van de Kant KD, van Berkel JJ, Jobsis Q, Lima Passos V, Klaassen EM, van der Sande L, van Schayck OC, de Jongste JC, van Schooten FJ, Derks E, Dompeling E, Dallinga JW: Exhaled breath profiling in diagnosing wheezy preschool children. Eur Respir J. 2013 Jan;41(1):183-8. doi: 10.1183/09031936.00122411. [PubMed:23277518 ]
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
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 IDFDB005814
KNApSAcK IDNot Available
Chemspider ID10236
KEGG Compound IDC14518
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,2,3-Trimethylbenzene
METLIN IDNot Available
PubChem Compound10686
PDB IDNot Available
ChEBI ID34037
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. Wiaderna D, Gralewicz S, Tomas T: Behavioural changes following a four-week inhalation exposure to hemimellitene (1,2,3-trimethylbenzene) in rats. Int J Occup Med Environ Health. 1998;11(4):319-34. [PubMed:10028199 ]
  2. Tsujimoto Y, Noda T, Shimizu M, Moriwaki H, Tanaka M: Identification of the dimethylbenzyl mercapturic acid in urine of rats treated with 1,2,3-trimethylbenzene. Chemosphere. 1999 Aug;39(5):725-30. [PubMed:10448551 ]
  3. Korsak Z, Stetkiewicz J, Majcherek W, Stetkiewicz I, Jajte J, Rydzynski K: Subchronic inhalation toxicity of 1,2,3-trimethylbenzene (hemimellitene) in rats. Int J Occup Med Environ Health. 2000;13(3):223-32. [PubMed:11109746 ]