(3R,3aR,5E,9E,11aS)-3,6,10-Trimethyl-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-one
PubChem CID: 91694425
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| Compound Synonyms | Germacranolide, Germacranolide callitris, QJRFOUJEGHRZIU-NXAIOARDSA-N, (3R,3aR,5E,9E,11aS)-3,6,10-Trimethyl-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-one, Cyclodeca[b]furan-2(3H)-one, 3a,4,7,8,11,11a-hexahydro-3,6,10-trimethyl-, [3R-(3R*,3aR*,5E,9E,11aS*)]- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Description | Germacranolides are a group of sesquiterpene lactones. Germacranolide is found in burdock and dandelion. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5E,9E)-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene lactones |
| Molecular Formula | C15H22O2 |
| Inchi Key | QJRFOUJEGHRZIU-NXAIOARDSA-N |
| Rotatable Bond Count | 0.0 |
| Compound Name | (3R,3aR,5E,9E,11aS)-3,6,10-Trimethyl-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2(3H)-one |
| Kingdom | Organic compounds |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,12-14H,4-5,8-9H2,1-3H3/b10-7+,11-6+ |
| Smiles | CC1C2C/C=C(/CC/C=C(/CC2OC1=O)\C)\C |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Germacranolides and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all