2-Ketogluconic acid
PubChem CID: 3035456
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| Compound Synonyms | 2-Keto-D-gluconic acid, 669-90-9, 2-Oxogluconic acid, 2-dehydro-D-gluconic acid, 2-Ketogluconic acid, D-arabino-2-Hexulosonic acid, 2-KETOGLUCONATE, (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid, D-arabino-Hexulosonic acid, D-fructosonic acid, 2-dehydro-D-gluconate, 20248-27-5, 773WWQ6UFE, 2-OXO-D-GLUCONIC ACID, D-arabino-hex-2-ulosonic acid, DTXSID9027287, CHEBI:27469, .ALPHA.-KETOGLUCONIC ACID, alpha-D-arabino-2-Hexulosonic acid, D-ARABINO-HEXONIC ACID, 2-KETO-, EINECS 211-574-9, 2-Oxogluconate, Gluconic acid, 2-oxo-, keto-D-Ara2ulo-onic, 2-Keto-D-gluconicacid, arabino-2-Hexulosonic acid, ALPHA-KETOGLUCONIC ACID, SCHEMBL377370, DTXCID307287, G40614HM, AKOS006279074, MK01576, PD166034, NS00080007, C06473, 2-Oxogluconic acid, D-Arabino-2-hexulosonic acid, Q27103150, FC76CB8D-4B03-4A78-8544-B47FF98C6ACF, (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid, D-fructosonic acid, 8YV |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C6H10O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBUYCZFBVCCYFD-JJYYJPOSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.15 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.799 |
| Compound Name | 2-Ketogluconic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 194.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.0944382 |
| Inchi | InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1 |
| Smiles | C([C@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients