4-Hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
PubChem CID: 99114
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| Compound Synonyms | 4-Hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione, Austricine, Hydroxyachillin, Grossmisine, SR-01000311011, Oprea1_363917, CHEMBL1625152, DTXSID10906640, CHEBI:181961, YMUOZXZDDBRJEP-UHFFFAOYSA-N, HMS1671B10, SR-01000311011-5, 4-Hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione #, 4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]uran-2,7-dione |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Description | Austricin is a member of the class of compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Austricin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Austricin can be found in german camomile and sweet bay, which makes austricin a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione |
| Nih Violation | False |
| Class | Lactones |
| Xlogp | 0.6 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Subclass | Gamma butyrolactones |
| Molecular Formula | C15H18O4 |
| Inchi Key | YMUOZXZDDBRJEP-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| Synonyms | 8-Deacetylmatricarin, 8-Hydroxy-2-oxo-1(10),3-guaiadien-12,6-olide, 8alpha-Hydroxyachillin, Austricin, Austrisin, Deacetoxymatricarin, Deacetylmatricarin, Deacetylmatricarine, Desacetylmatricarin, Grossmisine, Hydroxyachillin, Matricarin, deacetyl- |
| Compound Name | 4-Hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione |
| Kingdom | Organic compounds |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| 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/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3 |
| Smiles | CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Gamma butyrolactones |
- 1. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Microphyllum (Plant) Rel Props:Source_db:npass_chem_all