Showing metabocard for 1-Methoxy-3-methylbenzene (MMDBc0008566)

Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 01:23:06 UTC
Update Date2025-10-07 16:05:29 UTC
Metabolite IDMMDBc0008566
Metabolite Identification
Common Name1-Methoxy-3-methylbenzene
Description1-Methoxy-3-methylbenzene is a member of the class of organic compounds known as methoxy-substituted aromatic hydrocarbons. This compound serves as a significant metabolite in various biochemical pathways and has garnered attention for its role in synthetic organic chemistry. Notably, it participates in a key [2+2+2] cycloisomerization reaction involving CH(3)O-substituted triyne, which can be synthesized from 1-methoxy-3-methylbenzene and 1-bromo-2-(bromomethyl)naphthalene, highlighting its utility in the formation of complex molecular structures (PMID:12816476 ). The presence of the methoxy group in its structure not only influences its reactivity but also its biological interactions, potentially impacting metabolic processes in living organisms. Understanding the chemistry of 1-methoxy-3-methylbenzene can provide insights into both synthetic methodologies and its biological significance, making it a compound of interest in both chemical and biological research contexts.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f28af6be1b0>


  Mrv1652306031609412D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289   -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
    0.7145   -0.4125    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  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 #<Metabolite:0x00007f28af6be1b0>

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3D SDF for #<Metabolite:0x00007f28af6be1b0>

  Mrv1652306031609412D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289   -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
    0.7145   -0.4125    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  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>
MMDBc0008566

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
OSIGJGFTADMDOB-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.167

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.916080839654144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-3-methylbenzene

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.3289959396666666

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.824437773363795

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
37.562400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-methylanisole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f28af6be1b0>
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PDB for #<Metabolite:0x00007f28af6be1b0>
HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    7    8                                                       
CONECT    7    1    4    6                                                  
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 #<Metabolite:0x00007f28af6be1b0>
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SMILES for #<Metabolite:0x00007f28af6be1b0>
COC1=CC=CC(C)=C1
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INCHI for #<Metabolite:0x00007f28af6be1b0>
InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3
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Synonyms
ValueSource
3-MethoxytolueneMeSH
Molecular FormulaC8H10O
Average Mass122.167
Monoisotopic Mass122.073164942
IUPAC Name1-methoxy-3-methylbenzene
Traditional NameM-methylanisole
CAS Registry NumberNot Available
SMILES
COC1=CC=CC(C)=C1
InChI Identifier
InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3
InChI KeyOSIGJGFTADMDOB-UHFFFAOYSA-N