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Showing metabocard for 1-Methoxy-4-methylbenzene (HMDB0032076)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:47:37 UTC
Update Date2023-02-21 17:21:37 UTC
HMDB IDHMDB0032076
Secondary Accession Numbers
  • HMDB32076
Metabolite Identification
Common Name1-Methoxy-4-methylbenzene
Description1-Methoxy-4-methylbenzene, also known as 4-methoxy-toluene or 4-methyl anisole, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1-Methoxy-4-methylbenzene is a camphoraceous, cedar, and cresol tasting compound. 1-methoxy-4-methylbenzene has been detected, but not quantified, in a few different foods, such as garden tomato, herbs and spices, and milk and milk products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032076 (1-Methoxy-4-methylbenzene)

  Mrv1652305261923512D          

  9  9  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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   -0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0032076 (1-Methoxy-4-methylbenzene)

HMDB0032076
     RDKit          3D
1-Methoxy-4-methylbenzene
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.4113    0.1964   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    0.5094   -1.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.2685   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    0.5928   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    0.3843   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637   -0.1652    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -0.3986    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -0.4936    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -0.2835    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011    0.7063   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948   -0.8953   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.5338    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    1.0326   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.6647   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    0.5514    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -0.8408    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -1.0436   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -0.9291    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -0.5438    1.2840 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  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0032076 (1-Methoxy-4-methylbenzene)

  Mrv1652305261923512D          

  9  9  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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   -0.4125    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032076

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3

> <INCHI_KEY>
CHLICZRVGGXEOD-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.1644

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.956490656873633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-4-methylbenzene

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.3289959396666666

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.816171826071723

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
37.562400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-methylanisole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032076 (1-Methoxy-4-methylbenzene)

HMDB0032076
     RDKit          3D
1-Methoxy-4-methylbenzene
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.4113    0.1964   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    0.5094   -1.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.2685   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    0.5928   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    0.3843   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637   -0.1652    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -0.3986    0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -0.4936    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -0.2835    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011    0.7063   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948   -0.8953   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.5338    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    1.0326   -2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.6647   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    0.5514    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -0.8408    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -1.0436   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936   -0.9291    2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -0.5438    1.2840 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  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0032076 (1-Methoxy-4-methylbenzene)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    9                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    1    3    4                                                  
CONECT    8    5    6    9                                                  
CONECT    9    2    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0032076 (1-Methoxy-4-methylbenzene)

COMPND    HMDB0032076
HETATM    1  C1  UNL     1       3.411   0.196  -0.292  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.265   0.509  -1.061  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.992   0.268  -0.584  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.093   0.593  -1.376  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.398   0.384  -0.974  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.664  -0.165   0.256  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.041  -0.399   0.710  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.588  -0.494   1.056  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.723  -0.283   0.650  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.301   0.706  -0.713  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.495  -0.895  -0.255  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.215   0.534   0.766  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.076   1.033  -2.362  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.216   0.665  -1.652  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.642   0.551   0.788  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.020  -0.841   1.740  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.582  -1.044  -0.011  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.794  -0.929   2.030  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.561  -0.544   1.284  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7    8
CONECT    7   15   16   17
CONECT    8    9    9   18
CONECT    9   19
END
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SMILES for HMDB0032076 (1-Methoxy-4-methylbenzene)

COC1=CC=C(C)C=C1
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INCHI for HMDB0032076 (1-Methoxy-4-methylbenzene)

InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
IUPAC Name1-methoxy-4-methylbenzene
Traditional NameP-methylanisole
CAS Registry Number104-93-8
SMILES
COC1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
InChI KeyCHLICZRVGGXEOD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Toluene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-32 °CNot Available
Boiling Point175.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility527.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.66Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008791
KNApSAcK IDC00056042
Chemspider ID13865438
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7731
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003932
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .