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Showing metabocard for 4-Ethyl-o-xylene (HMDB0059832)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:31:58 UTC
Update Date2022-03-07 03:17:36 UTC
HMDB IDHMDB0059832
Secondary Accession Numbers
  • HMDB59832
Metabolite Identification
Common Name4-Ethyl-o-xylene
Description4-Ethyl-o-xylene belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions. These are compounds containing a benzene ring which bears a methane group. 4-Ethyl-o-xylene is possibly neutral. Outside of the human body, 4-Ethyl-o-xylene has been detected, but not quantified in, cauliflowers and corns. This could make 4-ethyl-O-xylene a potential biomarker for the consumption of these foods.
Structure
Data?1563865980
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059832 (4-Ethyl-o-xylene)

  Mrv0541 02241221162D          

 10 10  0  0  0  0            999 V2000
    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    2.0625    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059832 (4-Ethyl-o-xylene)

HMDB0059832
     RDKit          3D
4-Ethyl-o-xylene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.2206    0.0826    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    0.3479   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    0.0449   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -1.2504   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532   -1.5985   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -0.6664   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -1.0442   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    0.6125    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    1.6758    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    0.9853   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -0.4243    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728    1.0168    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -0.5830    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    1.4068   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -0.2942   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -2.0042   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -2.6042   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -0.7699    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -2.1472   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -0.5737   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    2.4194    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    2.1726   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    1.2074    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    1.9881    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0059832 (4-Ethyl-o-xylene)

  Mrv0541 02241221162D          

 10 10  0  0  0  0            999 V2000
    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    2.0625    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059832

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC(C)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-4-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3

> <INCHI_KEY>
SBUYFICWQNHBCM-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.084253336805403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethyl-1,2-dimethylbenzene

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
3.958078649

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.782599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-1,2-dimethylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059832 (4-Ethyl-o-xylene)

HMDB0059832
     RDKit          3D
4-Ethyl-o-xylene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.2206    0.0826    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    0.3479   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    0.0449   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -1.2504   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5532   -1.5985   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -0.6664   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -1.0442   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    0.6125    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    1.6758    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    0.9853   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -0.4243    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728    1.0168    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -0.5830    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    1.4068   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -0.2942   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -2.0042   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -2.6042   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -0.7699    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -2.1472   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -0.5737   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    2.4194    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    2.1726   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    1.2074    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    1.9881    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0059832 (4-Ethyl-o-xylene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
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    2   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0059832 (4-Ethyl-o-xylene)

COMPND    HMDB0059832
HETATM    1  C1  UNL     1      -3.221   0.083   0.960  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.624   0.348  -0.413  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.171   0.045  -0.348  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.782  -1.250  -0.646  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.553  -1.598  -0.604  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.522  -0.666  -0.267  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.958  -1.044  -0.223  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.104   0.613   0.023  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.083   1.676   0.395  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.233   0.985  -0.012  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.208  -0.424   0.766  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.373   1.017   1.535  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.554  -0.583   1.562  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.779   1.407  -0.724  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.082  -0.294  -1.195  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.533  -2.004  -0.915  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.889  -2.604  -0.832  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.432  -0.770   0.741  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.030  -2.147  -0.344  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.452  -0.574  -1.100  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.664   2.419   1.081  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.443   2.173  -0.541  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.950   1.207   0.884  1.00  0.00           H  
HETATM   24  H14 UNL     1      -0.518   1.988   0.219  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4   10
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7    8
CONECT    7   18   19   20
CONECT    8    9   10   10
CONECT    9   21   22   23
CONECT   10   24
END
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SMILES for HMDB0059832 (4-Ethyl-o-xylene)

CCC1=CC(C)=C(C)C=C1
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INCHI for HMDB0059832 (4-Ethyl-o-xylene)

InChI=1S/C10H14/c1-4-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-p-ethyltolueneHMDB
4-Ethyl-1,2-dimethylbenzeneHMDB
Chemical FormulaC10H14
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
IUPAC Name4-ethyl-1,2-dimethylbenzene
Traditional Name4-ethyl-1,2-dimethylbenzene
CAS Registry NumberNot Available
SMILES
CCC1=CC(C)=C(C)C=C1
InChI Identifier
InChI=1S/C10H14/c1-4-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3
InChI KeySBUYFICWQNHBCM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassXylenes
Direct Parento-Xylenes
Alternative Parents
Substituents
  • O-xylene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Breath
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
Associated Disorders and Diseases
Disease References
Asthma
  1. Ibrahim B, Basanta M, Cadden P, Singh D, Douce D, Woodcock A, Fowler SJ: Non-invasive phenotyping using exhaled volatile organic compounds in asthma. Thorax. 2011 Sep;66(9):804-9. doi: 10.1136/thx.2010.156695. Epub 2011 Jul 11. [PubMed:21749985 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007614
KNApSAcK IDNot Available
Chemspider ID13040
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13629
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available