Laurenoniolide
PubChem CID: 5281475
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| Compound Synonyms | Laurenobiolide, 35001-25-3, Laurenoniolide, DTXSID701317407, C09492 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Description | Laurenoniolide belongs to germacranolides and derivatives class of compounds. Those are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. Laurenoniolide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Laurenoniolide can be found in sweet bay, which makes laurenoniolide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Molecular Formula | C17H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ORJVLIMAQARNOU-SYQXSARVSA-N |
| Fcsp3 | 0.5294117647058824 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Laurenoniolide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -3.0454258 |
| Inchi | InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8+,11-7+/t14-,15+,16+/m1/s1 |
| Smiles | C/C/1=C\[C@H]([C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C)OC(=O)C |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Germacranolides and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Anabasis Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ventilago Calyculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all