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Showing metabocard for Ethyl Phenylglyoxylate (HMDB0062729)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:55:31 UTC
Update Date2023-02-21 17:31:07 UTC
HMDB IDHMDB0062729
Secondary Accession Numbers
  • HMDB62729
Metabolite Identification
Common NameEthyl Phenylglyoxylate
DescriptionEthyl Phenylglyoxylate, also known as Ethyl 2-oxo-2-phenylacetate or Ethyl benzoylformate, 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-). Ethyl Phenylglyoxylate is considered to be practically insoluble (in water) and basic
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062729 (Ethyl Phenylglyoxylate)

  Mrv1652303231706552D          

 13 13  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
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3D MOL for HMDB0062729 (Ethyl Phenylglyoxylate)

HMDB0062729
     RDKit          3D
Ethyl Phenylglyoxylate
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.7569    0.7393    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -0.4556    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.3523   -0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -0.2901   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -0.3334    1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -0.1839   -1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -0.1523   -2.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -0.1100   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254   -0.1349    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -0.0605    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202    0.0377   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    0.0642   -1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.0105   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    0.9937    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102    1.5663    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    0.5148    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -1.4042    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -0.3910   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -0.2094    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -0.0783    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    0.0968    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043    0.1417   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162    0.0121   -2.7886 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
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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3D SDF for HMDB0062729 (Ethyl Phenylglyoxylate)

  Mrv1652303231706552D          

 13 13  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062729

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3

> <INCHI_KEY>
QKLCQKPAECHXCQ-UHFFFAOYSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.187

> <EXACT_MASS>
178.062994182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.209536542491357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-oxo-2-phenylacetate

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.2265228236666665

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.809446197136708

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
47.77340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl oxo(phenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0062729 (Ethyl Phenylglyoxylate)

HMDB0062729
     RDKit          3D
Ethyl Phenylglyoxylate
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.7569    0.7393    1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -0.4556    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.3523   -0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -0.2901   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -0.3334    1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -0.1839   -1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254   -0.1523   -2.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -0.1100   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254   -0.1349    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -0.0605    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202    0.0377   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    0.0642   -1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.0105   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    0.9937    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2102    1.5663    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2523    0.5148    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -1.4042    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -0.3910   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -0.2094    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -0.0783    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    0.0968    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043    0.1417   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162    0.0121   -2.7886 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
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0062729 (Ethyl Phenylglyoxylate)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0062729 (Ethyl Phenylglyoxylate)

COMPND    HMDB0062729
HETATM    1  C1  UNL     1      -3.757   0.739   1.003  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.637  -0.456   0.050  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.500  -0.352  -0.760  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.202  -0.290  -0.241  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.126  -0.333   1.008  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.056  -0.184  -1.113  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.325  -0.152  -2.378  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.324  -0.110  -0.758  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.725  -0.135   0.547  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.079  -0.061   0.847  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.020   0.038  -0.153  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.640   0.064  -1.469  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.301  -0.011  -1.734  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.824   0.994   1.137  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.210   1.566   0.504  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.252   0.515   1.970  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.666  -1.404   0.622  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.524  -0.391  -0.617  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.069  -0.209   1.401  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.416  -0.078   1.863  1.00  0.00           H  
HETATM   21  H8  UNL     1       5.087   0.097   0.068  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.404   0.142  -2.220  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.016   0.012  -2.789  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7    8
CONECT    8    9    9   13
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   23
END
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SMILES for HMDB0062729 (Ethyl Phenylglyoxylate)

CCOC(=O)C(=O)C1=CC=CC=C1
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INCHI for HMDB0062729 (Ethyl Phenylglyoxylate)

InChI=1S/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl 2-oxo-2-phenylacetateChEBI
Ethyl benzoylformateChEBI
Ethyl oxophenylacetateChEBI
Phenyl glyoxylic acid ethyl esterChEBI
Ethyl 2-oxo-2-phenylacetic acidGenerator
Ethyl benzoylformic acidGenerator
Ethyl oxophenylacetic acidGenerator
Phenyl glyoxylate ethyl esterGenerator
Ethyl phenylglyoxylic acidGenerator
Chemical FormulaC10H10O3
Average Molecular Weight178.187
Monoisotopic Molecular Weight178.062994182
IUPAC Nameethyl 2-oxo-2-phenylacetate
Traditional Nameethyl oxo(phenyl)acetate
CAS Registry Number1603-79-8
SMILES
CCOC(=O)C(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI KeyQKLCQKPAECHXCQ-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
  • 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 Solubility0.47 g/lALOGPS
LogP1.77ALOGPS
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 Compound15349
PDB IDNot Available
ChEBI ID84260
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