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Showing metabocard for 1,3-Dimethyl-4-ethylbenzene (HMDB0303069)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:04:00 UTC
Update Date2021-09-23 23:04:00 UTC
HMDB IDHMDB0303069
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,3-Dimethyl-4-ethylbenzene
Description1,3-dimethyl-4-ethylbenzene is a member of the class of compounds known as M-xylenes. M-xylenes are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions. 1,3-dimethyl-4-ethylbenzene can be found in corn, which makes 1,3-dimethyl-4-ethylbenzene a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303069 (1,3-Dimethyl-4-ethylbenzene)


  Mrv0541 02241221452D          

 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
    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   -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
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
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3D MOL for HMDB0303069 (1,3-Dimethyl-4-ethylbenzene)

HMDB0303069
     RDKit          3D
1,3-Dimethyl-4-ethylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.9334   -1.2827    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    0.0285   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -0.1232   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -1.3101    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -1.3697    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.2450    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -0.3696    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.9435   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466    0.9875   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620    2.2798   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -2.0777   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920   -1.1361   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -1.5434    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    0.7711    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513    0.3475   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -2.1949    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -2.2910    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -1.1518   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    0.5769    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -0.6648    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    1.8113   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    2.9843    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    2.7482   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429    2.2814   -0.6089 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  2  0
  9 10  1  0
  9  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
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0303069 (1,3-Dimethyl-4-ethylbenzene)


  Mrv0541 02241221452D          

 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
    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   -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
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303069

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
MEMBJMDZWKVOTB-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.046601844185158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.32

> <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>
1,3-dimethyl-4-ethylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303069 (1,3-Dimethyl-4-ethylbenzene)

HMDB0303069
     RDKit          3D
1,3-Dimethyl-4-ethylbenzene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.9334   -1.2827    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    0.0285   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -0.1232   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -1.3101    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -1.3697    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -0.2450    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -0.3696    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.9435   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466    0.9875   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620    2.2798   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -2.0777   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920   -1.1361   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -1.5434    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    0.7711    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513    0.3475   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -2.1949    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -2.2910    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -1.1518   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    0.5769    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -0.6648    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    1.8113   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    2.9843    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    2.7482   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429    2.2814   -0.6089 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  2  0
  9 10  1  0
  9  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
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0303069 (1,3-Dimethyl-4-ethylbenzene)

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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   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    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0303069 (1,3-Dimethyl-4-ethylbenzene)

COMPND    HMDB0303069
HETATM    1  C1  UNL     1      -2.933  -1.283   0.013  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.194   0.028  -0.198  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.745  -0.123  -0.037  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.110  -1.310   0.268  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.267  -1.370   0.403  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.057  -0.245   0.236  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.528  -0.370   0.393  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.428   0.943  -0.069  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.047   0.988  -0.201  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.562   2.280  -0.527  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.507  -2.078  -0.611  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.992  -1.136  -0.327  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.998  -1.543   1.088  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.655   0.771   0.460  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.451   0.347  -1.249  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.725  -2.195   0.400  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.753  -2.291   0.640  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.951  -1.152  -0.287  1.00  0.00           H  
HETATM   19  H9  UNL     1       4.027   0.577   0.098  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.780  -0.665   1.428  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.061   1.811  -0.196  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.303   2.984   0.314  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.080   2.748  -1.429  1.00  0.00           H  
HETATM   24  H14 UNL     1      -1.643   2.281  -0.609  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4    9
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7    8
CONECT    7   18   19   20
CONECT    8    9    9   21
CONECT    9   10
CONECT   10   22   23   24
END
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SMILES for HMDB0303069 (1,3-Dimethyl-4-ethylbenzene)

CCC1=C(C)C=C(C)C=C1
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INCHI for HMDB0303069 (1,3-Dimethyl-4-ethylbenzene)

InChI=1S/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H14
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
IUPAC Name1-ethyl-2,4-dimethylbenzene
Traditional Name1,3-dimethyl-4-ethylbenzene
CAS Registry NumberNot Available
SMILES
CCC1=C(C)C=C(C)C=C1
InChI Identifier
InChI=1S/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3
InChI KeyMEMBJMDZWKVOTB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassXylenes
Direct Parentm-Xylenes
Alternative Parents
Substituents
  • M-xylene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
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
logP4.32ALOGPS
logP3.96ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.78 m³·mol⁻¹ChemAxon
Polarizability17.05 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
AllCCS[M+H]+124.00232859911
AllCCS[M+H-H2O]+119.22132859911
AllCCS[M+Na]+129.75532859911
AllCCS[M+NH4]+128.46632859911
AllCCS[M-H]-128.60532859911
AllCCS[M+Na-2H]-130.27732859911
AllCCS[M+HCOO]-132.17832859911
DeepCCS[M+H]+136.58830932474
DeepCCS[M-H]-132.76130932474
DeepCCS[M-2H]-170.1530932474
DeepCCS[M+Na]+145.68930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethyl-4-ethylbenzene 10V, Positive-QTOFsplash10-000i-0900000000-3e0774498053c1c1461c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethyl-4-ethylbenzene 20V, Positive-QTOFsplash10-000i-1900000000-2c96a71726aeb58170cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethyl-4-ethylbenzene 40V, Positive-QTOFsplash10-014l-9500000000-ea082503299d5cebc2bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethyl-4-ethylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-2f1713b5c6724a262e5d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethyl-4-ethylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-37e4e139a39fed04a3802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethyl-4-ethylbenzene 40V, Negative-QTOFsplash10-0159-4900000000-a328d110ee25d9c6ec622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethyl-4-ethylbenzene 10V, Positive-QTOFsplash10-0a4r-2900000000-e7e9b2e21b1a18d285f52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethyl-4-ethylbenzene 20V, Positive-QTOFsplash10-0a7u-9800000000-3916e1f9d9d53ad43b5c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethyl-4-ethylbenzene 40V, Positive-QTOFsplash10-0fb9-9100000000-b2a6ff728aae987288a62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethyl-4-ethylbenzene 10V, Negative-QTOFsplash10-001i-0900000000-f5fa2e4eafb73a2ce5ef2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethyl-4-ethylbenzene 20V, Negative-QTOFsplash10-001i-0900000000-900165c87dc075224d192021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethyl-4-ethylbenzene 40V, Negative-QTOFsplash10-05o0-1900000000-4534f097deb45aa89c7c2021-10-21Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007615
KNApSAcK IDNot Available
Chemspider ID12829
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13403
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