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Showing metabocard for Methoxyphenylacetic acid (HMDB0301734)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-22 16:44:13 UTC
Update Date2021-09-22 16:44:13 UTC
HMDB IDHMDB0301734
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethoxyphenylacetic acid
DescriptionMethoxyphenylacetic acid is a member of the class of compounds known as benzylethers. Benzylethers are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Methoxyphenylacetic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Methoxyphenylacetic acid can be found in olive, which makes methoxyphenylacetic acid a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301734 (Methoxyphenylacetic acid)

  Mrv0541 02241221092D          

 12 12  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 O   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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
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3D MOL for HMDB0301734 (Methoxyphenylacetic acid)

HMDB0301734
     RDKit          3D
Methoxyphenylacetic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.5958   -1.3518    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -0.2977    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    0.1782   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    1.6225   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    2.1396   -1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    2.4209    0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -0.0046   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -0.5179   -1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.7047   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -0.3553    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    0.1595    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.3401    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -1.0982   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -1.6240    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -2.2418    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -0.4195   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    2.9997    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -0.7969   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104   -1.1120   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576   -0.5032    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693    0.4260    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.7412    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0301734 (Methoxyphenylacetic acid)

  Mrv0541 02241221092D          

 12 12  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 O   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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301734

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)

> <INCHI_KEY>
DIWVBIXQCNRCFE-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.615857490714536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-2-phenylacetic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.5389621483333331

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.861250005322003

> <JCHEM_PKA_STRONGEST_BASIC>
-4.225182669327596

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
43.45500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxy(phenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0301734 (Methoxyphenylacetic acid)

HMDB0301734
     RDKit          3D
Methoxyphenylacetic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.5958   -1.3518    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -0.2977    0.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    0.1782   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418    1.6225   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    2.1396   -1.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    2.4209    0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -0.0046   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -0.5179   -1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.7047   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -0.3553    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    0.1595    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.3401    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -1.0982   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -1.6240    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -2.2418    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -0.4195   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    2.9997    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -0.7969   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104   -1.1120   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576   -0.5032    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693    0.4260    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.7412    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0301734 (Methoxyphenylacetic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001   3.850   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0301734 (Methoxyphenylacetic acid)

COMPND    HMDB0301734
HETATM    1  C1  UNL     1      -2.596  -1.352   0.509  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.729  -0.298   0.762  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.105   0.178  -0.375  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.342   1.623  -0.596  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.808   2.140  -1.614  1.00  0.00           O  
HETATM    6  O3  UNL     1      -2.094   2.421   0.226  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.360  -0.005  -0.185  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.138  -0.518  -1.199  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.502  -0.705  -1.066  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.079  -0.355   0.137  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.312   0.160   1.160  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.956   0.340   1.015  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.408  -1.098  -0.179  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.047  -1.624   1.502  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.061  -2.242   0.077  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.463  -0.420  -1.240  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.749   3.000   0.973  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.698  -0.797  -2.151  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.110  -1.112  -1.875  1.00  0.00           H  
HETATM   20  H8  UNL     1       4.158  -0.503   0.241  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.769   0.426   2.086  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.319   0.741   1.794  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    7   16
CONECT    4    5    5    6
CONECT    6   17
CONECT    7    8    8   12
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   22
END
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SMILES for HMDB0301734 (Methoxyphenylacetic acid)

COC(C(O)=O)C1=CC=CC=C1
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INCHI for HMDB0301734 (Methoxyphenylacetic acid)

InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methoxy-2-phenylacetateGenerator
MOPAMeSH
MPA CPDMeSH
alpha-Methoxy-alpha-phenylacetic acidMeSH
alpha-Methoxybenzeneacetic acidMeSH
Methoxy(phenyl)acetic acidMeSH
Methoxy-phenylacetic acidMeSH
Methoxyphenylacetic acidMeSH
MethoxyphenylacetateGenerator
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
IUPAC Name2-methoxy-2-phenylacetic acid
Traditional Namemethoxy(phenyl)acetic acid
CAS Registry Number104-01-8
SMILES
COC(C(O)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)
InChI KeyDIWVBIXQCNRCFE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzylethers
Direct ParentBenzylethers
Alternative Parents
Substituents
  • Benzylether
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000318
KNApSAcK IDNot Available
Chemspider ID96471
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound107202
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available