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Showing NP-Card for L-threonate (NP0339502)

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Record Information
Version2.0
Created at2024-09-11 22:09:13 UTC
Updated at2024-09-11 22:09:13 UTC
NP-MRD IDNP0339502
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-threonate
DescriptionL-threonate is also known as L-threonic acid. L-threonate was first documented in 2024 (PMID: 39260790). Based on a literature review a small amount of articles have been published on L-threonate (PMID: 39253923) (PMID: 39252819) (PMID: 38604557) (PMID: 38488562).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339502 (L-threonate)


  Mrv2104 05272300412D          

  9  8  0  0  0  0            999 V2000
 9992.1939 9992.3189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9992.9079 9992.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.6226 9992.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3375 9992.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9079 9993.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4784 9992.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7628 9992.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4784 9993.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1939 9991.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  1  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
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3D MOL for NP0339502 (L-threonate)

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3D SDF for NP0339502 (L-threonate)

  Mrv2104 05272300412D          

  9  8  0  0  0  0            999 V2000
 9992.1939 9992.3189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9992.9079 9992.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.6226 9992.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3375 9992.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9079 9993.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4784 9992.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7628 9992.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4784 9993.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1939 9991.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  1  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339502

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/s2

> <INCHI_KEY>
JPIJQSOTBSSVTP-FGNFWGHYNA-N

> <FORMULA>
C4H8O5

> <MOLECULAR_WEIGHT>
136.103

> <EXACT_MASS>
136.037173358

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.610966901067858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2,3,4-trihydroxybutanoic acid

> <JCHEM_LOGP>
-2.149074426666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.025178139889814

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4007287139451505

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981778620620938

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
26.346

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
threonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339502 (L-threonate)
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PDB for NP0339502 (L-threonate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0    8652.0958652.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8653.4288653.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8654.7628652.329   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8656.0978653.098   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8653.4288654.638   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8650.7608653.098   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8649.4248652.329   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8650.7608654.638   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8652.0958650.789   0.000  0.00  0.00           O+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2                                                            
CONECT    6    1    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    1                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0339502 (L-threonate)
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SMILES for NP0339502 (L-threonate)
OC[C@H](O)[C@@H](O)C(O)=O
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INCHI for NP0339502 (L-threonate)
InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/s2
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View in JSmol
Synonyms
ValueSource
L-Threonic acidGenerator
Chemical FormulaC4H8O5
Average Mass136.1030 Da
Monoisotopic Mass136.03717 Da
IUPAC Name(2R,3S)-2,3,4-trihydroxybutanoic acid
Traditional Namethreonate
CAS Registry NumberNot Available
SMILES
OC[C@H](O)[C@@H](O)C(O)=O
InChI Identifier
InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/s2
InChI KeyJPIJQSOTBSSVTP-FGNFWGHYNA-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 sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentSugar acids and derivatives  
Alternative Parents
Substituents
  • Beta-hydroxy acid
    • 

  • Short-chain hydroxy acid
    • 

  • Sugar acid
    • 

  • Alpha-hydroxy acid
    • 

  • Hydroxy acid
    • 

  • Monosaccharide
    • 

  • Fatty acid
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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-2.1ChemAxon
pKa (Strongest Acidic)3.4ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.35 m³·mol⁻¹ChemAxon
Polarizability11.61 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 IDC00034314  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThreonic acid  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Fu C, Huang L, Lian C, Yue J, Lin P, Xu L, Lai W, Gao C, Li C, Long Y: Effects of long-term magnesium L-threonate supplementation on neuroinflammation, demyelination and blood-brain barrier integrity in mice with neuromyelitis optica spectrum disorder. Brain Res. 2024 Sep 10;1846:149234. doi: 10.1016/j.brainres.2024.149234. [PubMed:39260790  ] 
  2. Kumar A, Mehan S, Tiwari A, Khan Z, Gupta GD, Narula AS, Samant R: Magnesium (Mg2+): Essential Mineral for Neuronal Health: From Cellular Biochemistry to Cognitive Health and Behavior Regulation. Curr Pharm Des. 2024 Aug 27. doi: 10.2174/0113816128321466240816075041. [PubMed:39253923  ] 
  3. Hausenblas HA, Lynch T, Hooper S, Shrestha A, Rosendale D, Gu J: Magnesium-L-threonate improves sleep quality and daytime functioning in adults with self-reported sleep problems: A randomized controlled trial. Sleep Med X. 2024 Aug 17;8:100121. doi: 10.1016/j.sleepx.2024.100121. eCollection  2024 Dec 15. [PubMed:39252819  ] 
  4. Li S, Yi H, Yuan F, Zhang X, Zhong Y, Huang Y: Oral application of magnesium-L-threonate alleviates radicular pain by inhibiting neuro-inflammation dependent central sensitization of rats. Brain Res. 2024 Sep 15;1839:148910. doi: 10.1016/j.brainres.2024.148910. Epub  2024 Apr 9. [PubMed:38604557  ] 
  5. Liao W, Wei J, Liu C, Luo H, Ruan Y, Mai Y, Yu Q, Cao Z, Xu J, Zheng D, Sheng Z, Zhou X, Liu J: Magnesium-L-threonate treats Alzheimer's disease by modulating the microbiota-gut-brain axis. Neural Regen Res. 2024 Oct 1;19(10):2281-2289. doi: 10.4103/1673-5374.391310.  Epub 2023 Dec 21. [PubMed:38488562  ]