MiMeDB: Showing metabocard for 2-Ethyl-p-xylene (MMDBc0047639)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:35:23 UTC

Update Date

2022-09-01 01:47:28 UTC

Metabolite ID

MMDBc0047639

Metabolite Identification

Common Name

2-Ethyl-p-xylene

Description

2-Ethyl-p-xylene belongs to the class of organic compounds known as p-xylenes. These are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions. 2-Ethyl-p-xylene is possibly neutral. These are compounds containing a benzene ring which bears a methane group.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

15653
  Mrv0541 12191221502D          

 24 24  0  0  0  0            999 V2000
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    0.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047639

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1=C([H])C(=C(C([H])=C1C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

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

> <INCHI_KEY>
AXIUBBVSOWPLDA-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.02858588759903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.35

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

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 15653                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.747   1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.081  -1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747  -2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081   2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415  -2.695   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       5.421   2.822   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       4.807   1.759   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       7.908   0.092   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       3.587  -2.402   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       5.747  -3.650   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       7.559   1.868   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       7.908   3.172   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       6.604   3.522   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       3.557   1.212   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.253   0.862   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       2.603  -0.442   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       7.937  -3.522   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       9.242  -3.172   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       8.892  -1.868   0.000  0.00  0.00           H+0
CONECT    1    2    3    4                                                  
CONECT    2    1    6    8                                                  
CONECT    3    1    9   11   12                                             
CONECT    4    1    5   13                                                  
CONECT    5    4    7   10                                                  
CONECT    6    2    7   14                                                  
CONECT    7    5    6   15                                                  
CONECT    8    2   19   20   21                                             
CONECT    9    3   16   17   18                                             
CONECT   10    5   22   23   24                                             
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    4                                                            
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    9                                                            
CONECT   17    9                                                            
CONECT   18    9                                                            
CONECT   19    8                                                            
CONECT   20    8                                                            
CONECT   21    8                                                            
CONECT   22   10                                                            
CONECT   23   10                                                            
CONECT   24   10                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

Synonyms

Not Available

Molecular Formula

C₁₀H₁₄

Average Mass

134.2182

Monoisotopic Mass

134.109550448

IUPAC Name

2-ethyl-1,4-dimethylbenzene

Traditional Name

2-ethyl-1,4-dimethylbenzene

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C(C([H])=C1C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

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

InChI Key

AXIUBBVSOWPLDA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-xylenes. These are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Xylenes

Direct Parent

p-Xylenes

Alternative Parents

Substituents

P-xylene
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	4.35	ALOGPS
logP	3.96	ChemAxon
logS	-3.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.78 m³·mol⁻¹	ChemAxon
Polarizability	17.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-0900000000-9602a3d2023686283289	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-0900000000-9602a3d2023686283289	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-3900000000-090fa80bd673e8cf4698	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-ed0bd20b46e74ec2f3eb	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-8ae3df050e712d2f33a5	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gbc-9400000000-1d73002824fffec401e7	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-2abf1ab4508596cdafb6	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-ee0ddddc7101018af3cd	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-3900000000-e1a6cb9647dd69592151	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-2900000000-7701eedf28aee9337267	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-055o-8900000000-2f6381fbbd3fb76d3acb	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0059-9300000000-aac20cb1b2f12029b75a	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-5ad87cf4ed7c1f189972	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053r-0900000000-240f140d88f41d14f2c1	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-7900000000-77801ac6ba607a7884fc	2021-10-12	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0059890

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15653

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]

Showing metabocard for 2-Ethyl-p-xylene (MMDBc0047639)

MOL for #<Metabolite:0x00007fece87d17e8>

3D MOL for #<Metabolite:0x00007fece87d17e8>

3D SDF for #<Metabolite:0x00007fece87d17e8>

3D-SDF for #<Metabolite:0x00007fece87d17e8>

PDB for #<Metabolite:0x00007fece87d17e8>

3D PDB for #<Metabolite:0x00007fece87d17e8>

SMILES for #<Metabolite:0x00007fece87d17e8>

INCHI for #<Metabolite:0x00007fece87d17e8>

Structure for #<Metabolite:0x00007fece87d17e8>

3D Structure for #<Metabolite:0x00007fece87d17e8>