(2S,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID: 81264
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| Compound Synonyms | (2S,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid, 6814-36-4, 1986-14-7, 980IT47Y34, M2000, UNII-980IT47Y34, EINECS 229-889-5, starbld0028085, SCHEMBL42219, CHEMBL4580937, DTXSID10218316, NS00081274, Q27272055, rel-(2S,3S,4S,5S)-2,3,4,5-Tetrahydroxy-6-oxohexanoic acid |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | IAJILQKETJEXLJ-MBMOQRBOSA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 13.0 |
| Compound Name | (2S,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid |
| Description | Mannuronic acid, also known as mannuronate, belongs to glucuronic acid derivatives class of compounds. Those are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Mannuronic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Mannuronic acid can be found in flaxseed, which makes mannuronic acid a potential biomarker for the consumption of this food product. |
| Exact Mass | 194.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.043 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 191.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 194.14 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5+/m1/s1 |
| Smiles | C(=O)[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O |
| Xlogp | -2.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C6H10O7 |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all