methyl (Z)-7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
PubChem CID: 21160888
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (Z)-7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C21H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRVBCMCVYOLSIM-NLCJXGPTSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -4.469 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.192 |
| Compound Name | methyl (Z)-7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.4105946 |
| Inchi | InChI=1S/C21H32O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h5,8,13,15,18,22H,3-4,6-7,9-12,14,16H2,1-2H3/b8-5-,15-13+/t18-/m0/s1 |
| Smiles | CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\CCCC(=O)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthosyris Spinescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agrimonia Eupatoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alluaudia Humbertii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Alstonia Lanceolifera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Artemisia Caerulescens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Campanula Medium (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cheilanthes Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Echinops Spinosissimus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Euphorbia Nivulia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Gleditsia Triacanthos (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Hedyotis Lawsoniae (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Helipterum Venustum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Humboldtia Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Ilex Macropoda (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Lycium Cestroides (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Monostroma Fuscum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Paepalanthus Hilairei (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Pieris Formosa (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Pterocaulon Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Rhabdodendron Amazonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Selaginella Uncinata (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Sloanea Zuliaensis (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Tetracera Rosiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Teucrium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Tillandsia Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Udotea Cyathiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Uvariopsis Tripetala (Plant) Rel Props:Source_db:cmaup_ingredients