2-Carboxy-D-arabinitol
PubChem CID: 439944
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| Compound Synonyms | 2-Carboxy-D-arabinitol, 2-carboxy-D-arabitol, 2-C-(hydroxymethyl)-D-ribonic acid, CHEBI:17077, (2R,3R,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid, SCHEMBL2935030, C03215, Q27102199 |
|---|---|
| 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@@]C=O)O))CO))O))O))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 182.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,4R)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O7 |
| Inchi Key | XONDRGRALZTVKD-ZMIZWQJLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-carboxyarabinitol, arabinitol, 2-carboxy, arabinitol,2-carboxy |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | 2-Carboxy-D-arabinitol |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/t3-,4-,6-/m1/s1 |
| Smiles | C([C@H]([C@H]([C@](CO)(C(=O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
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FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 14. Outgoing r'ship
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