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Showing NP-Card for 3-phospho-hydroxypyruvate (NP0338690)

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Record Information
Version2.0
Created at2024-09-11 17:02:36 UTC
Updated at2024-09-11 17:02:36 UTC
NP-MRD IDNP0338690
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-phospho-hydroxypyruvate
Description3-Phospho-hydroxypyruvate, also known as 3-phosphooxypyruvic acid, belongs to the class of organic compounds known as glycerone phosphates. These are organic compounds containing a glycerone moiety that carries a phosphate group at the O-1 or O-2 position. 3-Phospho-hydroxypyruvate is a moderately acidic compound (based on its pKa). 3-Phospho-hydroxypyruvate may be a unique S. Cerevisiae (yeast) metabolite.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338690 (3-phospho-hydroxypyruvate)


  Mrv0541 02241222532D          

 11 10  0  0  0  0            999 V2000
   -0.6039   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  CHG  3   1  -1   9  -1  10  -1
M  END
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3D MOL for NP0338690 (3-phospho-hydroxypyruvate)

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3D SDF for NP0338690 (3-phospho-hydroxypyruvate)

  Mrv0541 02241222532D          

 11 10  0  0  0  0            999 V2000
   -0.6039   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  CHG  3   1  -1   9  -1  10  -1
M  END
> <DATABASE_ID>
NP0338690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-]C(=O)C(=O)COP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3

> <INCHI_KEY>
LFLUCDOSQPJJBE-UHFFFAOYSA-K

> <FORMULA>
C3H2O7P

> <MOLECULAR_WEIGHT>
181.0175

> <EXACT_MASS>
180.95381393

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
11.707053784981882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-3-(phosphonatooxy)propanoate

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.8749401239999998

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.771821818294329

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0202501691523165

> <JCHEM_POLAR_SURFACE_AREA>
129.62

> <JCHEM_REFRACTIVITY>
39.15850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phosphonooxypyruvate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338690 (3-phospho-hydroxypyruvate)
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PDB for NP0338690 (3-phospho-hydroxypyruvate)
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      -1.127  -6.160   0.000  0.00  0.00           O-1
HETATM    2  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.461  -3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0338690 (3-phospho-hydroxypyruvate)
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SMILES for NP0338690 (3-phospho-hydroxypyruvate)
[O-]C(=O)C(=O)COP([O-])([O-])=O
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INCHI for NP0338690 (3-phospho-hydroxypyruvate)
InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3
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View in JSmol
Synonyms
ValueSource
3-PhosphohydroxypyruvateChEBI
3-PhosphonooxypyruvateChEBI
3-PhosphooxypyruvateChEBI
PhosphohydroxypyruvateChEBI
3-Phosphohydroxypyruvic acidGenerator
3-Phosphonooxypyruvic acidGenerator
3-Phosphooxypyruvic acidGenerator
Phosphohydroxypyruvic acidGenerator
3-Phospho-hydroxypyruvic acidGenerator
3-phospho-HydroxypyruvateChEBI
3-Phosphonatooxypyruvic acid(3-)Generator
Chemical FormulaC3H2O7P
Average Mass181.0175 Da
Monoisotopic Mass180.95381 Da
IUPAC Name2-oxo-3-(phosphonatooxy)propanoate
Traditional Name3-phosphonooxypyruvate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C(=O)COP([O-])([O-])=O
InChI Identifier
InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3
InChI KeyLFLUCDOSQPJJBE-UHFFFAOYSA-K
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycerone phosphates. These are organic compounds containing a glycerone moiety that carries a phosphate group at the O-1 or O-2 position.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentGlycerone phosphates  
Alternative Parents
Substituents
  • Glycerone phosphate
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Organic phosphoric acid derivative
    • 

  • Monosaccharide
    • 

  • Keto acid
    • 

  • Alpha-keto acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic anion
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.46ALOGPS
logP-0.87ChemAxon
logS-0.84ALOGPS
pKa (Strongest Acidic)1.02ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area129.62 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.16 m³·mol⁻¹ChemAxon
Polarizability11.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030461  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc ID3-P-HYDROXYPYRUVATE  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5460375  
PDB IDNot Available
ChEBI ID18110  
Good Scents IDNot Available
References
General ReferencesNot Available