2,3,4,5,6,7-Hexahydroxyheptanoic acid
PubChem CID: 101713
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| Compound Synonyms | 2,3,4,5,6,7-hexahydroxyheptanoic acid, heptonic acid, D-gluco-Heptonic acid, (2.xi.)-, EINECS 207-674-7, SCHEMBL3091, CHEMBL4764311, DTXSID90859145, CHEBI:192118, KWMLJOLKUYYJFJ-UHFFFAOYSA-N, NSC226814, NSC232054, NSC-226814, NSC-232054, PD029806, NS00084514, 689FED97-182B-494E-929C-DBDC1C0BCA99 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Monosaccharides |
| Deep Smiles | OCCCCCCC=O)O))O))O))O))O))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,4,5,6,7-hexahydroxyheptanoic acid |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -4.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O8 |
| Inchi Key | KWMLJOLKUYYJFJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2,3,4,5,6,7-Hexahydroxyheptanoate, heptonic acid |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | 2,3,4,5,6,7-Hexahydroxyheptanoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 226.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 226.18 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15) |
| Smiles | C(C(C(C(C(C(C(=O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Sugar acids and derivatives |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Sonchus Oleraceus (Plant) Rel Props:Reference:ISBN:9788172363093