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Showing NP-Card for Erythronilic acid (NP0338800)

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Record Information
Version2.0
Created at2024-09-11 17:52:44 UTC
Updated at2024-09-11 17:52:44 UTC
NP-MRD IDNP0338800
Secondary Accession NumbersNone
Natural Product Identification
Common NameErythronilic acid
Description Based on a literature review very few articles have been published on 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338800 (Erythronilic acid)


  Mrv2104 05252321442D          

  8  7  0  0  0  0            999 V2000
    2.7237    0.1223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4382   -0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    0.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -0.2901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0092   -1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  3  1  6  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for NP0338800 (Erythronilic acid)

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3D SDF for NP0338800 (Erythronilic acid)

  Mrv2104 05252321442D          

  8  7  0  0  0  0            999 V2000
    2.7237    0.1223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4382   -0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    0.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -0.2901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0092   -1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    0.9473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  3  1  6  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)[C@H](C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/s2

> <INCHI_KEY>
VEXDRERIMPLZLU-PWECYVOMNA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.132

> <EXACT_MASS>
118.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.846873429293552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-3-hydroxy-2-methylbutanoic acid

> <JCHEM_LOGP>
0.1559802790000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.303379950745505

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.513689206767185

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7866129389831196

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
28.0386

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-hydroxy-2-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338800 (Erythronilic acid)
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PDB for NP0338800 (Erythronilic acid)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       5.084   0.228   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.418  -0.542   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.084   1.768   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.751  -0.542   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.751  -2.082   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   0.228   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.417   1.768   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.083  -0.542   0.000  0.00  0.00           O+0
CONECT    1    2    4    3                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0338800 (Erythronilic acid)
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SMILES for NP0338800 (Erythronilic acid)
C[C@@H](O)[C@H](C)C(O)=O
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INCHI for NP0338800 (Erythronilic acid)
InChI=1/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/s2
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Synonyms
ValueSource
3-Hydroxy-2-methyl-[R-(R,S)]-butanoateGenerator
Chemical FormulaC5H10O3
Average Mass118.1320 Da
Monoisotopic Mass118.06299 Da
IUPAC Name(2S,3R)-3-hydroxy-2-methylbutanoic acid
Traditional Name(2S,3R)-3-hydroxy-2-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
C[C@@H](O)[C@H](C)C(O)=O
InChI Identifier
InChI=1/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4+/s2
InChI KeyVEXDRERIMPLZLU-PWECYVOMNA-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 hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentHydroxy fatty acids  
Alternative Parents
Substituents
  • Beta-hydroxy acid
    • 

  • Branched fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Short-chain hydroxy acid
    • 

  • Methyl-branched fatty acid
    • 

  • Hydroxy acid
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen 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
logP0.16ChemAxon
pKa (Strongest Acidic)4.51ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.04 m³·mol⁻¹ChemAxon
Polarizability11.85 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 ReferencesNot Available