Volemitol
PubChem CID: 441439
Connections displayed (default: 10).
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| Compound Synonyms | Volemitol, D-glycero-D-talo-heptitol, 488-38-0, D-Glycero-D-manno-heptitol, D-Volemitol, (2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol, UNII-Q4DGQ5L6AJ, Q4DGQ5L6AJ, VOLEMITOL, D-, EINECS 207-675-2, NSC 111937, CHEBI:10017, NSC-111937, beta-mannoheptitol, alpha-sedoheptitol, 2226642-56-2, DTXSID10897428, AC1L9B67, SCHEMBL606879, OXQKEKGBFMQTML-KVTDHHQDSA-N, DTXCID101326771, DTXSID701021103, HY-N7054, Volemitol, D-Glycero-D-manno-heptitol, MG10117, DA-62819, CS-0093038, NS00042859, C08260, Q3045262, (2R,3R,5R,6R)-1,2,3,4,5,6,7-Heptaneheptol, (2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptaol |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 137.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol |
| Prediction Hob | 0.0 |
| Xlogp | -3.7 |
| Molecular Formula | C7H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXQKEKGBFMQTML-KVTDHHQDSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.022 |
| Rotatable Bond Count | 6.0 |
| Logd | -3.046 |
| Compound Name | Volemitol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 212.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 212.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.5839724000000004 |
| Inchi | InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1 |
| Smiles | C([C@H]([C@H](C([C@@H]([C@@H](CO)O)O)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Adenophora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Hamiltonii (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Primula Elatior (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Selaginella Involvens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all