MiMeDB: Showing metabocard for 6-Ethyl-o-cresol (MMDBc0047662)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:36:34 UTC

Update Date

2022-09-01 01:47:35 UTC

Metabolite ID

MMDBc0047662

Metabolite Identification

Common Name

6-Ethyl-o-cresol

Description

6-Ethyl-o-cresol belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. 6-Ethyl-o-cresol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

519333
  Mrv0541 12191220562D          

 22 22  0  0  0  0            999 V2000
    3.7935    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.3151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -0.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    0.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  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
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047662

> <DATABASE_NAME>
MIME

> <SMILES>
[H]OC1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-3-8-6-4-5-7(2)9(8)10/h4-6,10H,3H2,1-2H3

> <INCHI_KEY>
CIRRFAQIWQFQSS-UHFFFAOYSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.191

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.771405114759773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-6-methylphenol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.1410919379999998

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.669783104325719

> <JCHEM_PKA_STRONGEST_BASIC>
-5.456700831940823

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.722300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-6-methylphenol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 519333                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       7.081   2.071   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.747  -0.239   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.414   0.531   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081   0.531   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.415  -0.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -1.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415  -1.779   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -0.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081  -2.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.749   0.531   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       5.028   1.263   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       3.800   1.263   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       4.921  -2.256   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       9.242  -2.256   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       2.603   0.588   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       2.253  -0.716   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       3.557  -1.066   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.081  -3.504   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      10.226  -0.296   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      10.576   1.009   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       9.271   1.358   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       7.908   2.549   0.000  0.00  0.00           H+0
CONECT    1    4   22                                                       
CONECT    2    3    4    6                                                  
CONECT    3    2    8   11   12                                             
CONECT    4    1    2    5                                                  
CONECT    5    4    7   10                                                  
CONECT    6    2    9   13                                                  
CONECT    7    5    9   14                                                  
CONECT    8    3   15   16   17                                             
CONECT    9    6    7   18                                                  
CONECT   10    5   19   20   21                                             
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
CONECT   21   10                                                            
CONECT   22    1                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

Synonyms

Not Available

Molecular Formula

C₉H₁₂O

Average Mass

136.191

Monoisotopic Mass

136.088815006

IUPAC Name

2-ethyl-6-methylphenol

Traditional Name

2-ethyl-6-methylphenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=C([H])C([H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C9H12O/c1-3-8-6-4-5-7(2)9(8)10/h4-6,10H,3H2,1-2H3

InChI Key

CIRRFAQIWQFQSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

O-cresol
1-hydroxy-4-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	2.18 g/L	ALOGPS
logP	2.83	ALOGPS
logP	3.14	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	10.67	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	42.72 m³·mol⁻¹	ChemAxon
Polarizability	15.77 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-2900000000-3287d98e539a86d6ec7e	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-006x-5900000000-5d7c736a216168e222dd	2017-10-06	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-fb3ed897e7e9532ffdfb	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3900000000-3d3d21a163e28de9c9c9	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v00-9300000000-801c94d584ca2b8e1b7f	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-9df30ee2ed486bfd43c4	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-fcf97479c93ba22e89b6	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ap0-4900000000-aab74c33012593157bb0	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08g0-1900000000-612e5f202ff761214e4b	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-7900000000-c4dd27fa57e2f59595e1	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvl-9100000000-688421076224619a033a	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-3d153ee27562ca42735c	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-0900000000-1ad8273d4db3eb57a7ae	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0900000000-09c955f60aa7ee361d53	2021-10-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	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

HMDB0059896

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

519333

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 6-Ethyl-o-cresol (MMDBc0047662)

MOL for #<Metabolite:0x00007fecf4445ca8>

3D MOL for #<Metabolite:0x00007fecf4445ca8>

3D SDF for #<Metabolite:0x00007fecf4445ca8>

3D-SDF for #<Metabolite:0x00007fecf4445ca8>

PDB for #<Metabolite:0x00007fecf4445ca8>

3D PDB for #<Metabolite:0x00007fecf4445ca8>

SMILES for #<Metabolite:0x00007fecf4445ca8>

INCHI for #<Metabolite:0x00007fecf4445ca8>

Structure for #<Metabolite:0x00007fecf4445ca8>

3D Structure for #<Metabolite:0x00007fecf4445ca8>