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Showing NP-Card for threonine(l) (NP0284404)

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Record Information
Version2.0
Created at2022-09-09 12:04:58 UTC
Updated at2022-09-09 12:04:58 UTC
NP-MRD IDNP0284404
Secondary Accession NumbersNone
Natural Product Identification
Common Namethreonine(l)
DescriptionAlpha-Amino-beta-hydroxybutyric acid, also known as a-amino-b-hydroxybutyrate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). An alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. Alpha-Amino-beta-hydroxybutyric acid is a very strong basic compound (based on its pKa). Outside of the human body, alpha-Amino-beta-hydroxybutyric acid has been detected, but not quantified in, peanuts. threonine(l) is found in Abutilon indicum, Antirrhinum majus, Castanea sativa, Catha edulis, Claviceps purpurea, Colchicum trigynum, Glycine max, Lunaria annua, Onobrychis kachetica, Puccinia graminis, Stellaria media and Viscum album. This could make alpha-amino-beta-hydroxybutyric acid a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0284404 (threonine(l))


  Mrv1652310071709022D          

  8  7  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
M  END
Download

3D MOL for NP0284404 (threonine(l))

     RDKit          3D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.6109   -0.4737   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070    0.0768    0.8324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2837    1.2117    1.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845    0.3831    0.3493 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6917    1.4102   -0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -0.7921   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751   -0.7838   -1.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -1.9251    0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -0.0097   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623   -0.2168    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -1.5839   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -0.6696    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    1.6901    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.8267    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    1.2808   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    2.3749   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -2.7995    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  8  1  0
  6  7  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  1
  3 13  1  0
  4 14  1  1
  5 15  1  0
  5 16  1  0
  8 17  1  0
M  END
Download

3D SDF for NP0284404 (threonine(l))


  Mrv1652310071709022D          

  8  7  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284404

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)

> <INCHI_KEY>
AYFVYJQAPQTCCC-UHFFFAOYSA-N

> <FORMULA>
C4H9NO3

> <MOLECULAR_WEIGHT>
119.1192

> <EXACT_MASS>
119.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.213705882336926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-3.4709635238772347

> <ALOGPS_LOGS>
0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.95336930566473

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.207432028688764

> <JCHEM_PKA_STRONGEST_BASIC>
9.002504827404067

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
26.4598

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
threonine(L)

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0284404 (threonine(l))

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PDB for NP0284404 (threonine(l))
HEADER    PROTEIN                                 07-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-17         0                                  
HETATM    1  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -0.000   2.667   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3    7    8                                                  
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0284404 (threonine(l))
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SMILES for NP0284404 (threonine(l))
CC(O)C(N)C(O)=O
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INCHI for NP0284404 (threonine(l))
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
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View in JSmol
Synonyms
ValueSource
a-Amino-b-hydroxybutyrateGenerator
a-Amino-b-hydroxybutyric acidGenerator
alpha-Amino-beta-hydroxybutyrateGenerator
Α-amino-β-hydroxybutyrateGenerator
Α-amino-β-hydroxybutyric acidGenerator
Chemical FormulaC4H9NO3
Average Mass119.1192 Da
Monoisotopic Mass119.05824 Da
IUPAC Name2-amino-3-hydroxybutanoic acid
Traditional Namethreonine(L)
CAS Registry NumberNot Available
SMILES
CC(O)C(N)C(O)=O
InChI Identifier
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
InChI KeyAYFVYJQAPQTCCC-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 22.5 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abutilon indicumLOTUS Database
Antirrhinum majusLOTUS Database
Castanea sativaLOTUS Database
Catha edulisLOTUS Database
Claviceps purpureaLOTUS Database
Colchicum trigynumLOTUS Database
Glycine maxLOTUS Database
Lunaria annuaLOTUS Database
Onobrychis kacheticaLOTUS Database
Puccinia graminisLOTUS Database
Stellaria mediaLOTUS Database
Viscum albumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids  
Alternative Parents
Substituents
  • Alpha-amino acid
    • 

  • Beta-hydroxy acid
    • 

  • Short-chain hydroxy acid
    • 

  • Hydroxy acid
    • 

  • Fatty acid
    • 

  • Amino acid
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary aliphatic amine
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • 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-3ALOGPS
logP-3.5ChemAxon
logS0.6ALOGPS
pKa (Strongest Acidic)2.21ChemAxon
pKa (Strongest Basic)9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.46 m³·mol⁻¹ChemAxon
Polarizability11.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0159151  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004013  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound205  
PDB IDNot Available
ChEBI ID38263  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]