Lappaphen A
PubChem CID: 13856335
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| Compound Synonyms | Lappaphen A |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | WKQBNYGTPIGLMV-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | Lappaphen A |
| Kingdom | Organic compounds |
| Description | Lappaphen b belongs to guaianolides and derivatives class of compounds. Those are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Lappaphen b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Lappaphen b can be found in burdock, which makes lappaphen b a potential biomarker for the consumption of this food product. |
| Exact Mass | 478.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.127 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 944.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-6,9-dimethylidene-3-[2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl]-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Total Atom Stereocenter Count | 5.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Prenol lipids |
| Inchi | InChI=1S/C27H26O4S2/c1-4-5-17-8-11-22(32-17)23-13-12-21(33-23)20(28)14-27(30)19-10-7-15(2)18-9-6-16(3)24(18)25(19)31-26(27)29/h8,11-13,18-19,24-25,30H,2-3,6-7,9-10,14H2,1H3 |
| Smiles | CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)CC3(C4CCC(=C)C5CCC(=C)C5C4OC3=O)O |
| Xlogp | 5.5 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Terpene lactones |
| Taxonomy Direct Parent | Guaianolides and derivatives |
| Molecular Formula | C27H26O4S2 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all