Perseitol
PubChem CID: 441436
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| Compound Synonyms | Perseitol, 527-06-0, D-Glycero-D-galacto-heptitol, PERSEITOL FROM AVOCARDO, Perseit, L-Glycero-D-manno-Heptitol, (2S,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol, 565PO82AT6, (2R,3R,4R,5R,6S)-heptane-1,2,3,4,5,6,7-heptol, (2R,3R,5R,6S)-HEPTANE-1,2,3,4,5,6,7-HEPTOL, NSC-1976, UNII-565PO82AT6, NSC 1976, EINECS 208-406-1, SCHEMBL532907, CHEBI:8029, SCHEMBL4245457, CHEMBL5431704, OXQKEKGBFMQTML-RYRJNEICSA-N, AKOS040759766, CCG-214144, MP05384, BS-28631, DA-52480, NS00080074, C08255, Q11815734, Q27089371 |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,5R,6S)-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-RYRJNEICSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.123 |
| Rotatable Bond Count | 6.0 |
| Logd | -2.951 |
| Compound Name | Perseitol |
| 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-,7?/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 Aloe Ruspoliana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euonymus Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients