cis-Sabinene hydrate acetate
PubChem CID: 6427493
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| Compound Synonyms | cis-Sabinene hydrate acetate, sabinene hydrate acetate (cis-), DTXSID201018191, 77318-48-0, Q67879860 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Cis-sabinene hydrate acetate is also known as cis-sabinene hydric acid acetic acid. Cis-sabinene hydrate acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-sabinene hydrate acetate can be found in sweet marjoram, which makes cis-sabinene hydrate acetate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,5S)-2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl] acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C12H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MYCFGFMJUUNKBN-SAIIYOCFSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -2.453 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.534 |
| Synonyms | (z)-sabinene hydrate acetate, Sabinene acetate hydrate (cis), cis-Sabinene hydric acid acetic acid |
| Compound Name | cis-Sabinene hydrate acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -2.553698 |
| Inchi | InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10?,11-,12+/m1/s1 |
| Smiles | CC(C)[C@@]12CC[C@@](C1C2)(C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilegia Fragrans (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cheilanthes Fragrans (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Chenemorpha Fragrans (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Chimonanthus Fragrans (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Chonemorpha Fragrans (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Clerodendron Fragrans (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Fagraea Fragrans (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Heteropanax Fragrans (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Mannia Fragrans (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Myristica Andamanica (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Myristica Argentea (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Myristica Cagayanensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Myristica Dactyloides (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Myristica Gigantea (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Myristica Malabarica (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Myristica Officinalis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Myristica Otoba (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Source_db:fooddb_chem_all - 20. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Pelargonium Fragrans (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Polyalthia Fragrans (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Thunbergia Fragrans (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Tillandsia Fragrans (Plant) Rel Props:Reference: