(11S,13)-Dihydro-8-deoxylactucin
PubChem CID: 157010038
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| Compound Synonyms | (11S,13)-Dihydro-8-deoxylactucin |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | SNIFBMIPCYBVSS-IGPXNYDSSA-N |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Compound Name | (11S,13)-Dihydro-8-deoxylactucin |
| Description | (11s,13)-dihydro-8-deoxylactucin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (11s,13)-dihydro-8-deoxylactucin can be found in chicory, which makes (11s,13)-dihydro-8-deoxylactucin a potential biomarker for the consumption of this food product. |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8?,10?,13-,14-/m0/s1 |
| Smiles | CC1C2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C |
| Xlogp | 0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H18O4 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:fooddb_chem_all