MiMeDB: Showing metabocard for M-Propyltoluene (MMDBc0047723)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:39:42 UTC

Update Date

2022-09-01 01:47:50 UTC

Metabolite ID

MMDBc0047723

Metabolite Identification

Common Name

M-Propyltoluene

Description

m-Propyltoluene belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. m-Propyltoluene 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

14092
  Mrv0541 12191221342D          

 24 24  0  0  0  0            999 V2000
    3.0789    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    1.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    0.5299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.5506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    1.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  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>
MMDBc0047723

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3

> <INCHI_KEY>
QUEBYVKXYIKVSO-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.10630467634153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-3-propylbenzene

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.8892259246666665

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
45.3424

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-3-propylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 14092                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  C   UNK     0       5.747   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.747  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.081   1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414  -2.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081  -1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   3.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.747  -3.465   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       3.080  -3.465   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       5.421   2.052   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       4.807   0.989   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       7.408   1.028   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       8.021   2.091   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       3.587  -0.678   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       7.908  -0.678   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       8.036   3.465   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.081   4.420   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       6.126   3.465   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       5.747  -4.420   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       7.908  -3.172   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.603  -2.638   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.253  -3.942   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.557  -4.292   0.000  0.00  0.00           H+0
CONECT    1    2    3   11   12                                             
CONECT    2    1    4    6                                                  
CONECT    3    1    7   13   14                                             
CONECT    4    2    5   15                                                  
CONECT    5    4    8   10                                                  
CONECT    6    2    9   16                                                  
CONECT    7    3   17   18   19                                             
CONECT    8    5    9   20                                                  
CONECT    9    6    8   21                                                  
CONECT   10    5   22   23   24                                             
CONECT   11    1                                                            
CONECT   12    1                                                            
CONECT   13    3                                                            
CONECT   14    3                                                            
CONECT   15    4                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    7                                                            
CONECT   19    7                                                            
CONECT   20    8                                                            
CONECT   21    9                                                            
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

1-methyl-3-propylbenzene

Traditional Name

1-methyl-3-propylbenzene

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H14/c1-3-5-10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3

InChI Key

QUEBYVKXYIKVSO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Toluene
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	0.017 g/L	ALOGPS
logP	4.37	ALOGPS
logP	3.89	ChemAxon
logS	-3.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.34 m³·mol⁻¹	ChemAxon
Polarizability	17.11 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-1900000000-051d59cfb158d0e39e13	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-1900000000-051d59cfb158d0e39e13	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3900000000-39724300f1d1749f050e	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 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-0900000000-4279e9aeb2e8fb77156c	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3900000000-adefdccb1329c4b169e5	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-783a7dec029cd3b16694	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-2f1713b5c6724a262e5d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-141c39ab2db594c7e0f2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-015c-5900000000-475073be367e63a1d608	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-f5fa2e4eafb73a2ce5ef	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-d52350edd9f4d5bfa8ad	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-4900000000-b017ceb7476608a7decf	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9700000000-83fd070a8a0dffbf6ae9	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-92bd60753125c4fa58ed	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0693-9300000000-6c1d5d471bb6f61b3c34	2021-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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

HMDB0059821

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

14092

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 M-Propyltoluene (MMDBc0047723)

MOL for #<Metabolite:0x00007fecd26e1920>

3D MOL for #<Metabolite:0x00007fecd26e1920>

3D SDF for #<Metabolite:0x00007fecd26e1920>

3D-SDF for #<Metabolite:0x00007fecd26e1920>

PDB for #<Metabolite:0x00007fecd26e1920>

3D PDB for #<Metabolite:0x00007fecd26e1920>

SMILES for #<Metabolite:0x00007fecd26e1920>

INCHI for #<Metabolite:0x00007fecd26e1920>

Structure for #<Metabolite:0x00007fecd26e1920>

3D Structure for #<Metabolite:0x00007fecd26e1920>