Ononitol
PubChem CID: 5320294
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| Compound Synonyms | Ononitol, L-pinitol, 1D-6-O-Methyl-myo-inositol, 3559-00-0, 6-O-Methyl-myo-inositol, D-4-O-Methyl-myo-inositol, (1S,2R,4R,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol, (1R,2R,3R,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol, (1R,2R,3S,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol, 484-69-5, (-)-Pinitol, 1L-3-O-methyl-chiro-inositol, SCHEMBL3437530, CHEBI:28762, CHEBI:37209, CHEBI:172909, DTXSID701318150, AKOS006272497, C06353, F714097C-1457-496B-BD0D-EBEFDCA5BF7E, Q27103880, Q27117073 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 13.0 |
| Description | Isolated from Vigna catjang and Medicago sativa (alfalfa). D-4-O-Methyl-myo-inositol is found in many foods, some of which are common pea, pulses, soy bean, and tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 158.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,4R,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol |
| Prediction Hob | 0.0 |
| Class | Alcohols and polyols |
| Xlogp | -3.2 |
| Superclass | Organooxygen compounds |
| Subclass | Cyclic alcohols and derivatives |
| Molecular Formula | C7H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSCFFEYYQKSRSV-CEDNOLFGSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.069 |
| Rotatable Bond Count | 1.0 |
| Logd | -2.021 |
| Synonyms | 1D-4-O-Methyl-myo-inositol, D-Ononitol, Ononitol, DL-Ononitol |
| Substituent Name | Cyclitol derivative, Cyclohexanol, Secondary alcohol, Polyol, 1,2-diol, Ether, Dialkyl ether, Hydrocarbon derivative, Aliphatic homomonocyclic compound |
| Compound Name | Ononitol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 194.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.0191653999999999 |
| Inchi | InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m1/s1 |
| Smiles | COC1[C@@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all