NP-MRD: Showing NP-Card for 3,4-dihydroxyphenylpyruvate (NP0339813)

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Record Information

Version

2.0

Created at

2024-09-11 23:40:30 UTC

Updated at

2024-09-11 23:40:30 UTC

NP-MRD ID

NP0339813

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-dihydroxyphenylpyruvate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  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>
NP0339813

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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

View in JSmol

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-2-oxopropanoate	ChEBI
3-(3,4-Dihydroxyphenyl)pyruvate	ChEBI
3-(3,4-Dihydroxyphenyl)-2-oxopropanoic acid	Generator
3-(3,4-Dihydroxyphenyl)pyruvic acid	Generator
3,4-Dihydroxyphenylpyruvic acid	Generator

Chemical Formula

C₉H₇O₅

Average Mass

195.1510 Da

Monoisotopic Mass

195.02990 Da

IUPAC Name

3-(3,4-dihydroxyphenyl)-2-oxopropanoate

Traditional Name

3,4-dihydroxyphenylpyruvate

CAS Registry Number

Not 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 Key

LQQFFJFGLSKYIR-UHFFFAOYSA-M

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpyruvic acid derivatives

Direct Parent

Phenylpyruvic 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 Framework

Aromatic homomonocyclic compounds

External Descriptors

2-oxo monocarboxylic acid anion (CHEBI:29055 )
a small molecule (34-DIHYDROXYPHENYLPYRUVATE )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.91	ALOGPS
logP	1.29	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.61	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.51 m³·mol⁻¹	ChemAxon
Polarizability	17.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB030387

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21124401

PDB ID

Not Available

ChEBI ID

29055

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3,4-dihydroxyphenylpyruvate (NP0339813)

MOL for NP0339813 (3,4-dihydroxyphenylpyruvate)

3D MOL for NP0339813 (3,4-dihydroxyphenylpyruvate)

3D SDF for NP0339813 (3,4-dihydroxyphenylpyruvate)

3D-SDF for NP0339813 (3,4-dihydroxyphenylpyruvate)

PDB for NP0339813 (3,4-dihydroxyphenylpyruvate)

3D PDB for NP0339813 (3,4-dihydroxyphenylpyruvate)

SMILES for NP0339813 (3,4-dihydroxyphenylpyruvate)

INCHI for NP0339813 (3,4-dihydroxyphenylpyruvate)

Structure for NP0339813 (3,4-dihydroxyphenylpyruvate)

3D Structure for NP0339813 (3,4-dihydroxyphenylpyruvate)