Peroxycostunolide
PubChem CID: 5358982
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| Compound Synonyms | PEROXYCOSTUNOLIDE, 31105-79-0, NSC293103, NSC-293103 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Description | Verlotorin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Verlotorin can be found in sweet bay, which makes verlotorin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (10E)-7-hydroperoxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 1.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IXRHWRRLTANMPL-CMDGGOBGSA-N |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 1.0 |
| Synonyms | Peroxycostunolide, Verlotorin |
| Compound Name | Peroxycostunolide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.0931901999999996 |
| Inchi | InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+ |
| Smiles | C/C/1=C\C2C(CCC(=C)C(CC1)OO)C(=C)C(=O)O2 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Terpene lactones |
- 1. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all