[(3aS,6aS,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
PubChem CID: 637305
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Description | Zaluzanin d belongs to guaianolides and derivatives class of compounds. Those are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Zaluzanin d is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Zaluzanin d can be found in sweet bay, which makes zaluzanin d a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aS,6aS,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 1.9 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene lactones |
| Molecular Formula | C17H20O4 |
| Inchi Key | GKMFOEIZCLMZDE-QRJUGERDSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | (3AS,6as,8S,9ar,9BS)-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl acetic acid |
| Compound Name | [(3aS,6aS,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate |
| Kingdom | Organic compounds |
| Exact Mass | 288.136 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 288.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 288.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13+,14-,15-,16-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Guaianolides and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all