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Showing metabocard for 2-oxo-3-phenylpropanoate (HMDB0304081)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:00:56 UTC
Update Date2021-09-24 07:00:56 UTC
HMDB IDHMDB0304081
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-oxo-3-phenylpropanoate
Description2-oxo-3-phenylpropanoate, also known as 3-phenylpyruvate or 3-(4-hydroxyphenyl)pyruvate, belongs to phenylpyruvic acid derivatives class of compounds. Those are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. 2-oxo-3-phenylpropanoate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 2-oxo-3-phenylpropanoate can be found in a number of food items such as saskatoon berry, deerberry, green zucchini, and breadnut tree seed, which makes 2-oxo-3-phenylpropanoate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304081 (2-oxo-3-phenylpropanoate)


  Mrv0541 02241222532D          

 12 12  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  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  CHG  1   1  -1
M  END
Download

3D MOL for HMDB0304081 (2-oxo-3-phenylpropanoate)

HMDB0304081
     RDKit          3D
2-oxo-3-phenylpropanoate
 19 19  0  0  0  0  0  0  0  0999 V2000
    4.1269   -0.4800   -0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.2263    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627    0.9474    1.4513 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0943    0.2684    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    0.9927    1.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -0.4948   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -0.2694    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    0.7572   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377    1.0386   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    0.2403    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -0.7987    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -1.0512    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -0.1796   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -1.5932   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    1.4024   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    1.8538   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    0.4379    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -1.4166    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8814    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  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
  6 13  1  0
  6 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
M  CHG  1   3  -1
M  END
Download

3D SDF for HMDB0304081 (2-oxo-3-phenylpropanoate)


  Mrv0541 02241222532D          

 12 12  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
    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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  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  CHG  1   1  -1
M  END
> <DATABASE_ID>
HMDB0304081

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-]C(=O)C(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1

> <INCHI_KEY>
BTNMPGBKDVTSJY-UHFFFAOYSA-M

> <FORMULA>
C9H7O3

> <MOLECULAR_WEIGHT>
163.1501

> <EXACT_MASS>
163.03951909

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.336641886787511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-3-phenylpropanoate

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.9002137729999997

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.097510920786018

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.332859227478436

> <JCHEM_PKA_STRONGEST_BASIC>
-9.757724229361303

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
53.54870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-phenylpyruvate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304081 (2-oxo-3-phenylpropanoate)

HMDB0304081
     RDKit          3D
2-oxo-3-phenylpropanoate
 19 19  0  0  0  0  0  0  0  0999 V2000
    4.1269   -0.4800   -0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.2263    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627    0.9474    1.4513 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.0943    0.2684    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    0.9927    1.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -0.4948   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -0.2694    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    0.7572   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377    1.0386   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    0.2403    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -0.7987    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290   -1.0512    1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -0.1796   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123   -1.5932   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    1.4024   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483    1.8538   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    0.4379    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -1.4166    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8814    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  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
  6 13  1  0
  6 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
M  CHG  1   3  -1
M  END
Download

PDB for HMDB0304081 (2-oxo-3-phenylpropanoate)

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   6.930   0.000  0.00  0.00           O-1
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   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    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    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 HMDB0304081 (2-oxo-3-phenylpropanoate)

COMPND    HMDB0304081
HETATM    1  O1  UNL     1       4.127  -0.480  -0.275  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.542   0.226   0.602  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.363   0.947   1.451  1.00  0.00           O1-
HETATM    4  C2  UNL     1       2.094   0.268   0.701  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.595   0.993   1.598  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.199  -0.495  -0.196  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.233  -0.269   0.125  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.888   0.757  -0.497  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.238   1.039  -0.251  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.902   0.240   0.649  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.257  -0.799   1.284  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.929  -1.051   1.023  1.00  0.00           C  
HETATM   13  H1  UNL     1       1.445  -0.180  -1.238  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.412  -1.593  -0.133  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.393   1.402  -1.210  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.748   1.854  -0.748  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.955   0.438   0.859  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.817  -1.417   1.998  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.418  -1.881   1.532  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5    6
CONECT    6    7   13   14
CONECT    7    8    8   12
CONECT    8    9   15
CONECT    9   10   10   16
CONECT   10   11   17
CONECT   11   12   12   18
CONECT   12   19
END
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SMILES for HMDB0304081 (2-oxo-3-phenylpropanoate)

[O-]C(=O)C(=O)CC1=CC=CC=C1
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INCHI for HMDB0304081 (2-oxo-3-phenylpropanoate)

InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(4-Hydroxyphenyl)pyruvateChEBI
3-Phenyl-2-oxopropanoateChEBI
3-PhenylpyruvateChEBI
3-(4-Hydroxyphenyl)pyruvic acidGenerator
3-Phenyl-2-oxopropanoic acidGenerator
3-Phenylpyruvic acidGenerator
Keto-phenylpyruvic acidGenerator
β-phenylpyruvic acidGenerator
2-oxo-3-Phenylpropanoic acidGenerator
beta-Phenylpyruvic acidMeSH
PhenylpyruvateMeSH
Phenylpyruvic acid, calcium saltMeSH
Phenylpyruvic acid, sodium saltMeSH
Phenylpyruvic acidMeSH
Chemical FormulaC9H7O3
Average Molecular Weight163.1501
Monoisotopic Molecular Weight163.03951909
IUPAC Name2-oxo-3-phenylpropanoate
Traditional Nameβ-phenylpyruvate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1
InChI KeyBTNMPGBKDVTSJY-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpyruvic acid derivatives
Direct ParentPhenylpyruvic acid derivatives
Alternative Parents
Substituents
  • Phenylpyruvate
  • 3-phenylpropanoic-acid
  • Keto acid
  • Alpha-keto acid
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.14ALOGPS
logP1.9ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.33ChemAxon
pKa (Strongest Basic)-9.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.55 m³·mol⁻¹ChemAxon
Polarizability15.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+134.61232859911
AllCCS[M+H-H2O]+130.15832859911
AllCCS[M+Na]+139.96232859911
AllCCS[M+NH4]+138.76432859911
AllCCS[M-H]-131.1732859911
AllCCS[M+Na-2H]-132.08732859911
AllCCS[M+HCOO]-133.16432859911
DeepCCS[M+H]+134.43430932474
DeepCCS[M-H]-132.05830932474
DeepCCS[M-2H]-167.15730932474
DeepCCS[M+Na]+141.56530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.8195 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.11 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1779.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid457.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid166.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid291.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid202.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid502.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid542.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)116.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1095.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid417.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1174.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid321.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid382.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate448.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA317.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water69.6 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-oxo-3-phenylpropanoate,1TMS,isomer #1C[Si](C)(C)OC(=CC1=CC=CC=C1)C(=O)[O-]1527.7Semi standard non polar33892256
2-oxo-3-phenylpropanoate,1TMS,isomer #1C[Si](C)(C)OC(=CC1=CC=CC=C1)C(=O)[O-]1515.5Standard non polar33892256
2-oxo-3-phenylpropanoate,1TMS,isomer #1C[Si](C)(C)OC(=CC1=CC=CC=C1)C(=O)[O-]2003.3Standard polar33892256
2-oxo-3-phenylpropanoate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=CC=CC=C1)C(=O)[O-]1781.9Semi standard non polar33892256
2-oxo-3-phenylpropanoate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=CC=CC=C1)C(=O)[O-]1738.0Standard non polar33892256
2-oxo-3-phenylpropanoate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=CC=CC=C1)C(=O)[O-]2134.4Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-oxo-3-phenylpropanoate 10V, Positive-QTOFsplash10-03di-0900000000-49608d76526b0d3fe5362016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-oxo-3-phenylpropanoate 20V, Positive-QTOFsplash10-0bt9-0900000000-89941a1f89e4113979042016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-oxo-3-phenylpropanoate 40V, Positive-QTOFsplash10-053b-9500000000-273fcd057358a5777dbe2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-oxo-3-phenylpropanoate 10V, Negative-QTOFsplash10-03di-0900000000-284a274ac5f9a1f54bff2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-oxo-3-phenylpropanoate 20V, Negative-QTOFsplash10-03di-1900000000-e14a616f3f83f1fa3fcd2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-oxo-3-phenylpropanoate 40V, Negative-QTOFsplash10-002f-9600000000-50db7d14b9adb677ce602016-09-12Wishart LabView Spectrum
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 IDFDB030352
KNApSAcK IDNot Available
Chemspider ID3784710
KEGG Compound IDNot Available
BioCyc IDPHENYL-PYRUVATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID18005
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