Gulonic acid
PubChem CID: 152304
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| Compound Synonyms | Gulonic acid, D-Gulonic acid, 20246-53-1, (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid, 20246-33-7, 1HB2H1463Q, D-gulonate, Gulonic acid, D-, UNII-1HB2H1463Q, 2,3,4,5,6-Pentahydroxyhexanoic acid, SCHEMBL338748, CHEBI:87753, DTXSID20174090, RGHNJXZEOKUKBD-KKQCNMDGSA-N, AKOS006276377, Q27159899, 86853840-8490-4C46-9A98-0493810BCBC2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Monosaccharides |
| Deep Smiles | OC[C@H][C@@H][C@H][C@H]C=O)O))O))O))O))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Description | Reduction product of glucuronic acid, oxidation product of l-gulose [HMDB] |
| Classyfire Subclass | Medium-chain hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 170.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q15493, Q9Y2S2 |
| Iupac Name | (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid |
| Prediction Hob | 0.0 |
| Class | Hydroxy acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.4 |
| Superclass | Organic acids and derivatives |
| Subclass | Medium-chain hydroxy acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGHNJXZEOKUKBD-KKQCNMDGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | D-Gulonate, D-Gulonic acid, Gulonate, L-Gulonate, L-Gulonic acid, Gulonic acid, (L)-isomer, Gulonic acid, ion (1-), (L)-isomer, Gulonic acid, monosodium salt, (L)-isomer, d-gulonic acid |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | Gulonic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 196.16 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | 1.3969390000000002 |
| Inchi | InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 |
| Smiles | C([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Medium-chain hydroxy acids and derivatives |
| Np Classifier Superclass | Saccharides |
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FOUND_INto/from Barringtonia Asiatica (Plant) Rel Props:Reference: - 2. Outgoing r'ship
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FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
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