Showing metabocard for o-Methylbenzoate (MMDBc0053611)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 21:29:35 UTC
Update Date2025-01-15 19:44:11 UTC
Metabolite IDMMDBc0053611
Metabolite Identification
Common Nameo-Methylbenzoate
Descriptiono-Toluic acid, also 2-methylbenzoic acid, is an aromatic carboxylic acid, with formula (CH3)C6H4(COOH). -- Wikipedia ; It is an isomer of p-toluic acid and m-toluic acid. -- Wikipedia
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f920e2a2540>


  Mrv1652304032018422D          

 10 10  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    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f920e2a2540>

HMDB0002340
     RDKit          3D
2-Methylbenzoic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9682   -1.7304    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -0.6637    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -1.0075   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -0.0644   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    1.2726    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    1.6202    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    0.6700    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872    1.0301    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    2.2565    0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.1403    0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -1.6775    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -2.7194    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -1.6750   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -2.0439   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -0.3235   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    2.0522    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    2.6553    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.2080   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
 10 18  1  0
M  END
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3D SDF for #<Metabolite:0x00007f920e2a2540>


  Mrv1652304032018422D          

 10 10  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    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0053611

> <DATABASE_NAME>
MIME

> <SMILES>
CC1=C(C=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)

> <INCHI_KEY>
ZWLPBLYKEWSWPD-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.952352341678761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbenzoic acid

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.1442501133333334

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9579559636385615

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
38.355399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-toluic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f920e2a2540>

HMDB0002340
     RDKit          3D
2-Methylbenzoic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9682   -1.7304    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -0.6637    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638   -1.0075   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -0.0644   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    1.2726    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    1.6202    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929    0.6700    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872    1.0301    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    2.2565    0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.1403    0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -1.6775    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -2.7194    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -1.6750   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -2.0439   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -0.3235   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977    2.0522    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    2.6553    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.2080   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
 10 18  1  0
M  END
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PDB for #<Metabolite:0x00007f920e2a2540>

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         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   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007f920e2a2540>

COMPND    HMDB0002340
HETATM    1  C1  UNL     1       0.968  -1.730   0.147  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.030  -0.664   0.118  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.364  -1.008  -0.020  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.360  -0.064  -0.056  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.048   1.273   0.047  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.719   1.620   0.185  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.293   0.670   0.222  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.687   1.030   0.366  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.985   2.257   0.462  1.00  0.00           O  
HETATM   10  O2  UNL     1       2.744   0.140   0.408  1.00  0.00           O  
HETATM   11  H1  UNL     1       1.494  -1.677   1.142  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.469  -2.719   0.157  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.738  -1.675  -0.642  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.682  -2.044  -0.107  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.411  -0.324  -0.164  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.798   2.052   0.024  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.396   2.655   0.272  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.430   0.208  -0.337  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    7
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   18
END
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SMILES for #<Metabolite:0x00007f920e2a2540>

CC1=C(C=CC=C1)C(O)=O
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INCHI for #<Metabolite:0x00007f920e2a2540>

InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
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Synonyms
ValueSource
2-Toluic acidChEBI
O-Toluylic acidChEBI
Orthotoluic acidChEBI
O-MethylbenzoateKegg
O-Toluic acidKegg
2-ToluateGenerator
O-ToluylateGenerator
OrthotoluateGenerator
O-Methylbenzoic acidGenerator
O-ToluateGenerator
2-MethylbenzoateGenerator
2-Toluic acid, cadmium saltHMDB
2-Toluic acid, sodium salt, 11C-labeledHMDB
2-Methylbenzoic acidChEBI
Molecular FormulaC8H8O2
Average Mass136.1479
Monoisotopic Mass136.0524295
IUPAC Name2-methylbenzoic acid
Traditional Nameo-toluic acid
CAS Registry NumberNot Available
SMILES
CC1=C(C=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
InChI KeyZWLPBLYKEWSWPD-UHFFFAOYSA-N