Cichorioside J
PubChem CID: 157009828
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| Compound Synonyms | Cichorioside J, CHEBI:230409, (1R,8R,9S,13S)-8-hydroxy-12-methylidene-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,14-dioxatetracyclo[6.5.2.01,5.09,13]pentadeca-4,6-dien-3-one |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | PIBJAPSKIWUIOI-ZBVAOOHKSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | (-)-Cichorioside J |
| Heavy Atom Count | 32.0 |
| Compound Name | Cichorioside J |
| Description | Cichorioside j is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cichorioside j can be found in endive, which makes cichorioside j a potential biomarker for the consumption of this food product. |
| Exact Mass | 452.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.168 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 452.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,8R,9S,13S)-8-hydroxy-12-methylidene-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,14-dioxatetracyclo[6.5.2.01,5.09,13]pentadeca-4,6-dien-3-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C22H28O10/c1-10-2-3-13-15(10)22-12(4-6-21(13,28)9-30-22)11(19(27)32-22)5-7-29-20-18(26)17(25)16(24)14(8-23)31-20/h4,6,13-18,20,23-26,28H,1-3,5,7-9H2/t13-,14+,15+,16+,17-,18+,20+,21-,22-/m0/s1 |
| Smiles | C=C1CC[C@H]2[C@@H]1[C@]34C(=C(C(=O)O3)CCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C[C@@]2(CO4)O |
| Xlogp | -2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H28O10 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Endivia (Plant) Rel Props:Source_db:fooddb_chem_all