(6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
PubChem CID: 3809323
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | XMJROHDIQQOWTO-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | Cumambrin A, 6-Hydroxy-6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,6H,6ah,7H,9ah,9BH-azuleno[4,5-b]furan-4-yl acetic acid |
| Heavy Atom Count | 22.0 |
| Compound Name | (6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate |
| Kingdom | Organic compounds |
| Description | Cumambrin a 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. Cumambrin a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cumambrin a can be found in sweet bay, which makes cumambrin a a potential biomarker for the consumption of this food product. |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate |
| Total Atom Stereocenter Count | 6.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Prenol lipids |
| Inchi | InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3 |
| Smiles | CC1=CCC2C1C3C(C(CC2(C)O)OC(=O)C)C(=C)C(=O)O3 |
| Xlogp | 1.4 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Terpene lactones |
| Taxonomy Direct Parent | Guaianolides and derivatives |
| Molecular Formula | C17H22O5 |
- 1. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all