Showing NP-Card for xi-3-Hydroxy-2-oxobutanoic acid (NP0335077)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-10 23:47:29 UTC
Updated at2024-09-10 23:47:29 UTC
NP-MRD IDNP0335077
Secondary Accession NumbersNone
Natural Product Identification
Common Namexi-3-Hydroxy-2-oxobutanoic acid
DescriptionXi-3-Hydroxy-2-oxobutanoic acid belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. Based on a literature review very few articles have been published on xi-3-Hydroxy-2-oxobutanoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335077 (xi-3-Hydroxy-2-oxobutanoic acid)

  Mrv2104 05262302192D          

  8  7  0  0  0  0            999 V2000
    0.0000    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
Download

3D MOL for NP0335077 (xi-3-Hydroxy-2-oxobutanoic acid)

Download
3D SDF for NP0335077 (xi-3-Hydroxy-2-oxobutanoic acid)
  Mrv2104 05262302192D          

  8  7  0  0  0  0            999 V2000
    0.0000    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335077

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C4H6O4/c1-2(5)3(6)4(7)8/h2,5H,1H3,(H,7,8)

> <INCHI_KEY>
QWZIITCYKKSZGN-UHFFFAOYNA-N

> <FORMULA>
C4H6O4

> <MOLECULAR_WEIGHT>
118.088

> <EXACT_MASS>
118.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.992291038357568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-oxobutanoic acid

> <JCHEM_LOGP>
-0.1826098503333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.837150410570382

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.816658420127526

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4687060986779934

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
24.185800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335077 (xi-3-Hydroxy-2-oxobutanoic acid)
Download
PDB for NP0335077 (xi-3-Hydroxy-2-oxobutanoic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       0.000   0.385   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   1.924   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.385   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.668   0.385   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.334  -1.924   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.668   0.385   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -1.924   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1    7    8                                                  
CONECT    4    1    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    3                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

Download
3D PDB for NP0335077 (xi-3-Hydroxy-2-oxobutanoic acid)
Download
SMILES for NP0335077 (xi-3-Hydroxy-2-oxobutanoic acid)
CC(O)C(=O)C(O)=O
Download
INCHI for NP0335077 (xi-3-Hydroxy-2-oxobutanoic acid)
InChI=1/C4H6O4/c1-2(5)3(6)4(7)8/h2,5H,1H3,(H,7,8)
Download
View in JSmol
Synonyms
ValueSource
XI-3-hydroxy-2-oxobutanoateGenerator
Chemical FormulaC4H6O4
Average Mass118.0880 Da
Monoisotopic Mass118.02661 Da
IUPAC Name3-hydroxy-2-oxobutanoic acid
Traditional Name3-hydroxy-2-oxobutanoic acid
CAS Registry NumberNot Available
SMILES
CC(O)C(=O)C(O)=O
InChI Identifier
InChI=1/C4H6O4/c1-2(5)3(6)4(7)8/h2,5H,1H3,(H,7,8)
InChI KeyQWZIITCYKKSZGN-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassKeto acids and derivatives  
Sub ClassShort-chain keto acids and derivatives  
Direct ParentShort-chain keto acids and derivatives  
Alternative Parents
Substituents
  • Beta-hydroxy acid
    • 

  • Short-chain keto acid
    • 

  • Acyloin
    • 

  • Alpha-keto acid
    • 

  • Hydroxy acid
    • 

  • Monosaccharide
    • 

  • Alpha-hydroxy ketone
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-0.18ChemAxon
pKa (Strongest Acidic)2.82ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.19 m³·mol⁻¹ChemAxon
Polarizability9.99 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 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References