Hmdb loader

Showing metabocard for 3,4-dihydroxyphenylpyruvate (HMDB0304103)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:12:11 UTC
Update Date2021-09-24 07:12:11 UTC
HMDB IDHMDB0304103
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,4-dihydroxyphenylpyruvate
Description3,4-dihydroxyphenylpyruvate, also known as 3-(3,4-dihydroxyphenyl)-2-oxopropanoate, 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. 3,4-dihydroxyphenylpyruvate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 3,4-dihydroxyphenylpyruvate can be found in a number of food items such as potato, skunk currant, dock, and towel gourd, which makes 3,4-dihydroxyphenylpyruvate a potential biomarker for the consumption of these food products.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304103 (3,4-dihydroxyphenylpyruvate)


  Mrv1533005141521392D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   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 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
    0.7145   -1.2375    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   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
   -0.7145    2.0625    0.0000 O   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
    0.7145    3.7125    0.0000 O   0  5  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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 11  2  0  0  0  0
  2 12  2  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
M  CHG  1  14  -1
M  END
Download

3D MOL for HMDB0304103 (3,4-dihydroxyphenylpyruvate)

HMDB0304103
     RDKit          3D
3,4-dihydroxyphenylpyruvate
 21 21  0  0  0  0  0  0  0  0999 V2000
    4.3796    0.1634    1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    0.2242   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    0.3952   -1.0939 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4891    0.1177   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    0.1706   -1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -0.0660    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -0.1582    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242   -1.3754    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -1.4723   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -0.3183   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -0.3561   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    0.9123    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    2.0548    0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    0.9656    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701   -1.0227    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    0.8003    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -2.2557    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -2.4221   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -1.2277   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    2.9459    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    1.9243    0.6859 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
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  6 15  1  0
  6 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
 13 20  1  0
 14 21  1  0
M  CHG  1   3  -1
M  END
Download

3D SDF for HMDB0304103 (3,4-dihydroxyphenylpyruvate)


  Mrv1533005141521392D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   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 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
    0.7145   -1.2375    0.0000 O   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
   -0.7145   -0.4125    0.0000 O   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
   -0.7145    2.0625    0.0000 O   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
    0.7145    3.7125    0.0000 O   0  5  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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 11  2  0  0  0  0
  2 12  2  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
M  CHG  1  14  -1
M  END
> <DATABASE_ID>
HMDB0304103

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(O)C=C(CC(=O)C([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1

> <INCHI_KEY>
LQQFFJFGLSKYIR-UHFFFAOYSA-M

> <FORMULA>
C9H7O5

> <MOLECULAR_WEIGHT>
195.151

> <EXACT_MASS>
195.029896905

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.1895269350479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-2-oxopropanoate

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.2930831296666665

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.273383013968212

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6051032507350036

> <JCHEM_PKA_STRONGEST_BASIC>
-6.289365420414549

> <JCHEM_POLAR_SURFACE_AREA>
97.66

> <JCHEM_REFRACTIVITY>
57.5105

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxyphenylpyruvate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304103 (3,4-dihydroxyphenylpyruvate)

HMDB0304103
     RDKit          3D
3,4-dihydroxyphenylpyruvate
 21 21  0  0  0  0  0  0  0  0999 V2000
    4.3796    0.1634    1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071    0.2242   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    0.3952   -1.0939 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4891    0.1177   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    0.1706   -1.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -0.0660    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -0.1582    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242   -1.3754    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -1.4723   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -0.3183   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -0.3561   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    0.9123    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    2.0548    0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    0.9656    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701   -1.0227    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    0.8003    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -2.2557    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -2.4221   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -1.2277   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    2.9459    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    1.9243    0.6859 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
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  6 15  1  0
  6 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
 13 20  1  0
 14 21  1  0
M  CHG  1   3  -1
M  END
Download

PDB for HMDB0304103 (3,4-dihydroxyphenylpyruvate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O-1
CONECT    1    2   13   14                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
CONECT   12    2                                                            
CONECT   13    1                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0304103 (3,4-dihydroxyphenylpyruvate)

COMPND    HMDB0304103
HETATM    1  O1  UNL     1       4.380   0.163   1.126  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.907   0.224  -0.020  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.751   0.395  -1.094  1.00  0.00           O1-
HETATM    4  C2  UNL     1       2.489   0.118  -0.235  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.943   0.171  -1.367  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.605  -0.066   0.939  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.170  -0.158   0.547  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.424  -1.375   0.251  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.763  -1.472  -0.117  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.518  -0.318  -0.187  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.875  -0.356  -0.552  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.965   0.912   0.100  1.00  0.00           C  
HETATM   13  O5  UNL     1      -2.752   2.055   0.020  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.627   0.966   0.462  1.00  0.00           C  
HETATM   15  H1  UNL     1       1.870  -1.023   1.428  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.710   0.800   1.606  1.00  0.00           H  
HETATM   17  H3  UNL     1       0.186  -2.256   0.313  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.234  -2.422  -0.350  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.336  -1.228  -0.774  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.322   2.946   0.235  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.195   1.924   0.686  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5    6
CONECT    6    7   15   16
CONECT    7    8    8   14
CONECT    8    9   17
CONECT    9   10   10   18
CONECT   10   11   12
CONECT   11   19
CONECT   12   13   14   14
CONECT   13   20
CONECT   14   21
END
Download

SMILES for HMDB0304103 (3,4-dihydroxyphenylpyruvate)

OC1=C(O)C=C(CC(=O)C([O-])=O)C=C1
Download

INCHI for HMDB0304103 (3,4-dihydroxyphenylpyruvate)

InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(3,4-Dihydroxyphenyl)-2-oxopropanoateChEBI
3-(3,4-Dihydroxyphenyl)pyruvateChEBI
3-(3,4-Dihydroxyphenyl)-2-oxopropanoic acidGenerator
3-(3,4-Dihydroxyphenyl)pyruvic acidGenerator
3,4-Dihydroxyphenylpyruvic acidGenerator
Chemical FormulaC9H7O5
Average Molecular Weight195.151
Monoisotopic Molecular Weight195.029896905
IUPAC Name3-(3,4-dihydroxyphenyl)-2-oxopropanoate
Traditional Name3,4-dihydroxyphenylpyruvate
CAS Registry NumberNot Available
SMILES
OC1=C(O)C=C(CC(=O)C([O-])=O)C=C1
InChI Identifier
InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1
InChI KeyLQQFFJFGLSKYIR-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
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alpha-keto acid
  • Keto acid
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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
logP0.91ALOGPS
logP1.29ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)2.61ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.66 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.51 m³·mol⁻¹ChemAxon
Polarizability17.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+141.79132859911
AllCCS[M+H-H2O]+137.62432859911
AllCCS[M+Na]+146.78932859911
AllCCS[M+NH4]+145.67132859911
AllCCS[M-H]-137.14332859911
AllCCS[M+Na-2H]-137.61132859911
AllCCS[M+HCOO]-138.20632859911
DeepCCS[M+H]+148.75630932474
DeepCCS[M-H]-146.56330932474
DeepCCS[M-2H]-179.80330932474
DeepCCS[M+Na]+154.80330932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,4-dihydroxyphenylpyruvate,3TMS,isomer #1C[Si](C)(C)OC(=CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)[O-]2074.8Semi standard non polar33892256
3,4-dihydroxyphenylpyruvate,3TMS,isomer #1C[Si](C)(C)OC(=CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)[O-]2073.6Standard non polar33892256
3,4-dihydroxyphenylpyruvate,3TMS,isomer #1C[Si](C)(C)OC(=CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)[O-]2124.5Standard polar33892256
3,4-dihydroxyphenylpyruvate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)[O-]2823.9Semi standard non polar33892256
3,4-dihydroxyphenylpyruvate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)[O-]2766.2Standard non polar33892256
3,4-dihydroxyphenylpyruvate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)[O-]2447.6Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-dihydroxyphenylpyruvate 10V, Negative-QTOFsplash10-0002-1900000000-d4c067a36219fae406372019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-dihydroxyphenylpyruvate 20V, Negative-QTOFsplash10-0fdk-1900000000-bb4931784de7a2866b3f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-dihydroxyphenylpyruvate 40V, Negative-QTOFsplash10-05fv-3900000000-756d07199ff91448482f2019-02-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart 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 IDFDB030387
KNApSAcK IDNot Available
Chemspider ID19989977
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID29055
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