Guaiane
PubChem CID: 9548703
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| Compound Synonyms | guaiane, CHEBI:36524, (1S,3aS,4S,7R,8aS)-7-isopropyl-1,4-dimethyldecahydroazulene, (1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-(propan-2-yl)decahydroazulene, (1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene, 489-80-5, Q27116871 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | Guaiane is a member of the class of compounds known as guaianes. Guaianes are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. Guaiane can be found in turmeric, which makes guaiane a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 206.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C15H28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QAQCPAHQVOKALN-RMEBNNNOSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.379 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.393 |
| Synonyms | (1S,3aS,4S,7R,8aS)-7-isopropyl-1,4-dimethyldecahydroazulene, Guaiane |
| Compound Name | Guaiane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.219 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 208.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.953111799999999 |
| Inchi | InChI=1S/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C[C@@H]2[C@H]1CC[C@@H]2C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Aristolochia Longa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Curcuma Aeruginosa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Curcuma Amada (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Curcuma Angustifolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Curcuma Caesia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Curcuma Domestica (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Curcuma Heyneana (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Curcuma Inodora (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Curcuma Mangga (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Curcuma Montana (Plant) Rel Props:Reference: - 14. Outgoing r'ship
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FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Curcuma Zerumbet (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Stephania Longa (Plant) Rel Props:Reference: