Threonic acid
PubChem CID: 151152
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| Compound Synonyms | Threonic acid, D-threonic acid, (2S,3R)-2,3,4-trihydroxybutanoic acid, 3909-12-4, NTD0MI8XRT, isothreonic acid, 2,3,4-Trihydroxy-(threo)-butanoic acid, Butanoic acid, 2,3,4-trihydroxy-, (R*,S*)-, threo-2,3,4-Trihydroxybutyric acid, DL-threonic acid, threonic acid, dl-, UNII-NTD0MI8XRT, SCHEMBL113115, THREONIC ACID [WHO-DD], CHEBI:49059, DTXSID40192337, AKOS006378213, NS00122611, C21649, Q27121459, BUTANOIC ACID, 2,3,4-TRIHYDROXY-, (2R,3S)-REL- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Hydroxy fatty acids, Monosaccharides |
| Deep Smiles | OC[C@H][C@@H]C=O)O))O))O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Threonic acid is probably derived from glycated proteins or from degradation of ascorbic acid. It is a normal component is aqeous humour and blood (PMID 10420182). Threonic acid is a substrate of L-threonate 3-dehydrogenase [EC 1.1.1.129] in ascorbate and aldarate metabolism pathway (KEGG). [HMDB] |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3R)-2,3,4-trihydroxybutanoic acid |
| Class | Carbohydrates and carbohydrate conjugates |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.1 |
| Superclass | Organooxygen compounds |
| Subclass | Sugar acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8O5 |
| Inchi Key | JPIJQSOTBSSVTP-GBXIJSLDSA-N |
| Silicos It Class | Highly soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | (R*,S*)-2,3,4-trihydroxy-Butanoate, (R*,S*)-2,3,4-trihydroxy-Butanoic acid, threo-2,3,4-Trihydroxybutyrate, threo-2,3,4-Trihydroxybutyric acid, threonate, threonic acid |
| Substituent Name | Hydroxy fatty acid, Sugar acid, Short-chain hydroxy acid, Beta-hydroxy acid, Fatty acyl, Fatty acid, Monosaccharide, Hydroxy acid, Alpha-hydroxy acid, Secondary alcohol, Polyol, 1,2-diol, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Primary alcohol, Carbonyl group, Alcohol, Aliphatic acyclic compound |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | Threonic acid |
| Kingdom | Organic compounds |
| Exact Mass | 136.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 136.1 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1 |
| Smiles | C([C@H]([C@@H](C(=O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates, Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates, Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Arvense (Plant) Rel Props:Reference:ISBN:9788185042084