5-(1,2-Dihydroxyethyl)-2,3,4(5H)-furantrione
PubChem CID: 835
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| Compound Synonyms | 7723-73-1, 5-(1,2-Dihydroxyethyl)-2,3,4(5H)-furantrione, 5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione, L-DehydroAscorbicAcid-13C6, CHEBI:17242, 5-(1,2-dihydroxyethyl)furan-2,3,4(5H)-trione, dehydroascorbates, DTXSID40862023, Dehydroascorbinsaure, SCHEMBL257592, CHEMBL174035, DEHYDROASCORBIC ACID, L-, ASCORBIC ACID, L-DEHYDRO-, NSC141520, NSC240736, AKOS006228873, NSC-141520, NSC-240736, AC-13584, DB-051599, DB-056192, Q57826492 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Description | Dehydroascorbic acid, also known as dehydroascorbate, is a member of the class of compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Dehydroascorbic acid is soluble (in water) and a moderately acidic compound (based on its pKa). Dehydroascorbic acid can be found in a number of food items such as white cabbage, gram bean, mexican groundcherry, and common pea, which makes dehydroascorbic acid a potential biomarker for the consumption of these food products. Dehydroascorbic acid may be a unique E.coli metabolite. Dehydroascorbic acid (DHA) is an oxidized form of ascorbic acid (vitamin C). It is actively imported into the endoplasmic reticulum of cells via glucose transporters. It is trapped therein by reduction back to ascorbate by glutathione and other thiols. The (free) chemical radical semidehydroascorbic acid (SDA) also belongs to the group of oxidized ascorbic acids . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Is Pains | True |
| Molecular Formula | C6H6O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBJKKFFYIZUCET-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 2.0 |
| Synonyms | threo-2,3-Hexodiulosono-1,4-lactone, 9CI, 8CI |
| Compound Name | 5-(1,2-Dihydroxyethyl)-2,3,4(5H)-furantrione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.016 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 174.016 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 174.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.13856959999999985 |
| Inchi | InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2 |
| Smiles | C(C(C1C(=O)C(=O)C(=O)O1)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Manihot Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Physalis Ixocarpa (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Physalis Philadelphica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Source_db:fooddb_chem_all