[(10Z)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 131751567
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Description | Constituent of Anthemis nobilis (Roman chamomile). Hydroxyisonobilin is found in roman camomile and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(10Z)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Nih Violation | True |
| Class | Prenol lipids |
| Xlogp | 1.5 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene lactones |
| Molecular Formula | C20H26O6 |
| Inchi Key | SDFKKMBWIQKUOQ-RXDMEISQSA-N |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | Hydroxyisonobilin, 7,9-Dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-2H,3H,3ah,4H,5H,6H,7H,8H,9H,11ah-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoic acid |
| Compound Name | [(10Z)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Kingdom | Organic compounds |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C20H26O6/c1-6-10(2)19(23)25-16-7-11(3)14(21)9-15(22)12(4)8-17-18(16)13(5)20(24)26-17/h6,8,14-18,21-22H,3,5,7,9H2,1-2,4H3/b10-6-,12-8- |
| Smiles | C/C=C(/C)\C(=O)OC1CC(=C)C(CC(/C(=C\C2C1C(=C)C(=O)O2)/C)O)O |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Terpene lactones |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all