(2S,3S,4Z,6S,8S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one
PubChem CID: 44632077
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 355.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,4Z,6S,8S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C18H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HFGOXJHLMBNOHC-YCCSFSNZSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.445 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.229 |
| Compound Name | (2S,3S,4Z,6S,8S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4210838000000003 |
| Inchi | InChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-9-17-16(21)11-10-14(19)12-15(20)13-18(22)23-17/h10-11,14-17,19-21H,2-9,12-13H2,1H3/b11-10-/t14-,15+,16+,17+/m1/s1 |
| Smiles | CCCCCCCCC[C@H]1[C@H](/C=C\[C@H](C[C@@H](CC(=O)O1)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achyrocline Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Allium Angulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Anemone Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellu (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Erythrophleum Chlorostachys (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Goniothalamus Dolichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pulicaria Insignis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients