Allitol
PubChem CID: 120700
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| Compound Synonyms | Allitol, 488-44-8, d-allitol, Allodulcitol, (2R,3R,4S,5S)-hexane-1,2,3,4,5,6-hexol, Allodulcit, ALLIT, B3F996O6JU, UNII-B3F996O6JU, DTXSID60197607, Dulcitol, Melampyrit, NSC 1944, L-Allitol, MFCD11519461, Allodulcitol, Allodulcit, Allitol, >=98%, SCHEMBL15545455, DTXCID80120098, CHEBI:181263, FBPFZTCFMRRESA-FBXFSONDSA-N, HY-N2840, s9347, AKOS006323056, CCG-266440, MA06613, DB-253727, A1982, CS-0023414, D88490, Q27467495, X9X |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| 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]CO))O))O))O))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,4S,5S)-hexane-1,2,3,4,5,6-hexol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBPFZTCFMRRESA-FBXFSONDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.068 |
| Rotatable Bond Count | 5.0 |
| Logd | -2.565 |
| Synonyms | d-allitol |
| Esol Class | Highly soluble |
| Functional Groups | CO |
| Compound Name | Allitol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 182.17 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 1.3135336000000002 |
| Inchi | InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+ |
| Smiles | C([C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19777835 - 2. Outgoing r'ship
FOUND_INto/from Cratoxylum Maingayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cuphea Infundibulum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Malus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Phyllanthus Tenellus (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ungernia Minor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all