Thujyl 19-trachylobanoate
PubChem CID: 74821607
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Thujyl 19-trachylobanoate, CHEBI:192310, (2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | PLICBZQBAQRVRT-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | 19-ent-Trachylobanoic acid thujyl ester, Thujyl 19-ent-trachylobanoate, Thujyl 19-trachylobanoate |
| Heavy Atom Count | 32.0 |
| Compound Name | Thujyl 19-trachylobanoate |
| Description | Isolated from sunflowers. Thujyl 19-trachylobanoate is found in sunflower and fats and oils. |
| Exact Mass | 438.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.35 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 893.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 438.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C30H46O2/c1-18(2)30-13-12-28(6,23(30)16-30)32-24(31)26(4)10-7-9-25(3)21(26)8-11-29-15-20-19(14-22(25)29)27(20,5)17-29/h18-23H,7-17H2,1-6H3 |
| Smiles | CC(C)C12CCC(C1C2)(C)OC(=O)C3(CCCC4(C3CCC56C4CC7C(C5)C7(C6)C)C)C |
| Xlogp | 8.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H46O2 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all