2D-2,3,5/4,6-pentahydroxycyclohexanone
PubChem CID: 12308755
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| Compound Synonyms | 2D-2,3,5/4,6-pentahydroxycyclohexanone, Scyllo-inosine, 1-Keto-D-chiro-inositol, (2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexanone, (2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one, CHEBI:50920, CHEBI:195865, C20251, Q27122248 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 174.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C6H10O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYEGBDHSGHXOGT-KVJVDKLYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.006 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.977 |
| Compound Name | 2D-2,3,5/4,6-pentahydroxycyclohexanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 178.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.1219320000000002 |
| Inchi | InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1?,2-,3+,4-,5-/m1/s1 |
| Smiles | [C@H]1([C@H](C(=O)[C@@H]([C@@H](C1O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients