[Synonyms]
2,3-diketo-L-gulonate
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 4,5,6-trihydroxy-2,3-dioxohexanoic acid
Canonical SMILES: C(C(C(C(=O)C(=O)C(=O)O)O)O)O
InChI: InChI=1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,
13)/f/h12H
2,3-diketo-L-gulonate
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 192.12352 [g/mol] |
| Molecular Formula | C6H8O7 |
| XLogP | -2.6 |
| H-Bond Donor | 4 |
| H-Bond Acceptor | 7 |
| Rotatable Bond Count | 5 |
| Tautomer Count | 63 |
| Exact Mass | 192.027003 |
| MonoIsotopic Mass | 192.027003 |
| Topological Polar Surface Area | 132 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 233 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| Undefined Atom StereoCenter Count | 2 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: 4,5,6-trihydroxy-2,3-dioxohexanoic acid
Canonical SMILES: C(C(C(C(=O)C(=O)C(=O)O)O)O)O
InChI: InChI=1/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,
13)/f/h12H
