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Showing metabocard for Methyl Phenylglyoxalate (HMDB0062605)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:38:44 UTC
Update Date2023-02-21 17:31:02 UTC
HMDB IDHMDB0062605
Secondary Accession Numbers
  • HMDB62605
Metabolite Identification
Common NameMethyl Phenylglyoxalate
DescriptionMethyl Phenylglyoxalate, also known as a-Oxobenzeneacetate methyl ester or Benzoylformic acid methyl ester, is classified as a benzoyl derivative or a Benzoyl derivative derivative. Benzoyl derivatives are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Methyl Phenylglyoxalate is considered to be practically insoluble (in water) and basic
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062605 (Methyl Phenylglyoxalate)

  Mrv1533004241507242D          

 12 12  0  0  0  0            999 V2000
   -0.7145    3.7125    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
    0.0000    2.4750    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
    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
    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  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
Download

3D MOL for HMDB0062605 (Methyl Phenylglyoxalate)

HMDB0062605
     RDKit          3D
Methyl Phenylglyoxalate
 20 20  0  0  0  0  0  0  0  0999 V2000
    4.1650    0.5281   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060   -0.3652    0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    0.0993   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860    1.3000   -0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -0.8022    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -2.0150    0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4239    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -1.3826    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -1.1191    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    0.1343   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601    1.1081   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    0.8071   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    0.3422   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    1.5933   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400    0.3891    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -2.3781    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645   -1.9133    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462    0.3839   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    2.1156   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    1.5984   -0.4502 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
  3  5  1  0
  5  6  2  0
  5  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
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
M  END
Download

3D SDF for HMDB0062605 (Methyl Phenylglyoxalate)

  Mrv1533004241507242D          

 12 12  0  0  0  0            999 V2000
   -0.7145    3.7125    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
    0.0000    2.4750    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
    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
    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  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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>
HMDB0062605

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3

> <INCHI_KEY>
YLHXLHGIAMFFBU-UHFFFAOYSA-N

> <FORMULA>
C9H8O3

> <MOLECULAR_WEIGHT>
164.16

> <EXACT_MASS>
164.047344118

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.277557325091678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-oxo-2-phenylacetate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.8697148689999998

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.8022593859567575

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
43.02480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-oxo-2-phenylacetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062605 (Methyl Phenylglyoxalate)

HMDB0062605
     RDKit          3D
Methyl Phenylglyoxalate
 20 20  0  0  0  0  0  0  0  0999 V2000
    4.1650    0.5281   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060   -0.3652    0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    0.0993   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860    1.3000   -0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -0.8022    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -2.0150    0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4239    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -1.3826    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -1.1191    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    0.1343   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601    1.1081   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    0.8071   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    0.3422   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    1.5933   -0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400    0.3891    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -2.3781    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645   -1.9133    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462    0.3839   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    2.1156   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    1.5984   -0.4502 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
  3  5  1  0
  5  6  2  0
  5  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
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
M  END
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PDB for HMDB0062605 (Methyl Phenylglyoxalate)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+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                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    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 HMDB0062605 (Methyl Phenylglyoxalate)

COMPND    HMDB0062605
HETATM    1  C1  UNL     1       4.165   0.528  -0.207  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.106  -0.365   0.056  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.771   0.099  -0.058  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.686   1.300  -0.393  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.665  -0.802   0.208  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.942  -2.015   0.545  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.714  -0.424   0.119  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.698  -1.383   0.400  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.043  -1.119   0.343  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.486   0.134  -0.003  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.560   1.108  -0.287  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.187   0.807  -0.220  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.632   0.342  -1.205  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.812   1.593  -0.251  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.940   0.389   0.583  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.369  -2.378   0.675  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.764  -1.913   0.574  1.00  0.00           H  
HETATM   18  H6  UNL     1      -4.546   0.384  -0.060  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.863   2.116  -0.566  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.488   1.598  -0.450  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6    7
CONECT    7    8    8   12
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   11   18
CONECT   11   12   12   19
CONECT   12   20
END
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SMILES for HMDB0062605 (Methyl Phenylglyoxalate)

COC(=O)C(=O)C1=CC=CC=C1
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INCHI for HMDB0062605 (Methyl Phenylglyoxalate)

InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H8O3
Average Molecular Weight164.16
Monoisotopic Molecular Weight164.047344118
IUPAC Namemethyl 2-oxo-2-phenylacetate
Traditional Namemethyl 2-oxo-2-phenylacetate
CAS Registry Number15206-55-0
SMILES
COC(=O)C(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3
InChI KeyYLHXLHGIAMFFBU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Aryl ketone
  • Benzoyl
  • Keto acid
  • Alpha-keto acid
  • Methyl ester
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.92 g/lALOGPS
LogP1.30ALOGPS
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound84835
PDB IDNot Available
ChEBI ID84256
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