1-Ethyl-1-methyl-1a,3a,6,7-tetrahydrocyclopropa[c][2]benzofuran-3-one
PubChem CID: 158018
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| Compound Synonyms | AKOS015912728, LS-14098, NS00126306 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Cis-ligustilide is a member of the class of compounds known as delta valerolactones. Delta valerolactones are cyclic organic compounds containing an oxan-2- one moiety. Cis-ligustilide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-ligustilide can be found in dill, lovage, parsley, and wild celery, which makes cis-ligustilide a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethyl-1-methyl-1a,3a,6,7-tetrahydrocyclopropa[c][2]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Class | Lactones |
| Xlogp | 2.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Delta valerolactones |
| Molecular Formula | C12H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WHNUXUAEXHHXPK-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 1.0 |
| Synonyms | Z-Ligustilide |
| Compound Name | 1-Ethyl-1-methyl-1a,3a,6,7-tetrahydrocyclopropa[c][2]benzofuran-3-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 192.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 192.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.5913996 |
| Inchi | InChI=1S/C12H16O2/c1-3-11(2)10-12(11)7-5-4-6-8(12)9(13)14-10/h4,6,8,10H,3,5,7H2,1-2H3 |
| Smiles | CCC1(C2C13CCC=CC3C(=O)O2)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Delta valerolactones |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:fooddb_chem_all