Sonchuside C
PubChem CID: 13855746
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| Compound Synonyms | Sonchuside C |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Description | Sonchuside c belongs to eudesmanolides, secoeudesmanolides, and derivatives class of compounds. Those are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. Sonchuside c is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Sonchuside c can be found in chicory, which makes sonchuside c a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5a,9-trimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 0.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Terpene lactones |
| Molecular Formula | C21H32O8 |
| Inchi Key | FTCASOKOHIRYPL-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Compound Name | Sonchuside C |
| Kingdom | Organic compounds |
| Exact Mass | 412.21 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 412.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C21H32O8/c1-9-11-4-6-21(3)7-5-12(10(2)14(21)18(11)29-19(9)26)27-20-17(25)16(24)15(23)13(8-22)28-20/h9,11-13,15-18,20,22-25H,4-8H2,1-3H3 |
| Smiles | CC1C2CCC3(CCC(C(=C3C2OC1=O)C)OC4C(C(C(C(O4)CO)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Eudesmanolides, secoeudesmanolides, and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:fooddb_chem_all