11b,13-Dihydrolactucin
PubChem CID: 157010108
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| Compound Synonyms | 11b,13-Dihydrolactucin |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | AVVAXORRBBPMQM-YRRGMINMSA-N |
| Rotatable Bond Count | 1.0 |
| State | solid |
| Synonyms | 11b,13-Dihydrolactucin, 8,15-Dihydroxy-2-oxo-1(10),3-guaiadien-12,6-olide, 8,15-Dihydroxy-2-oxo-1(10),3,11(13)-guaiatrien-12,6-olide, (5a,6a,8a)-form, 11b,13-Dihydro |
| Heavy Atom Count | 21.0 |
| Compound Name | 11b,13-Dihydrolactucin |
| Description | 11b,13-dihydrolactucin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 11b,13-dihydrolactucin can be found in a number of food items such as endive, chicory, dandelion, and romaine lettuce, which makes 11b,13-dihydrolactucin a potential biomarker for the consumption of these food products. |
| Exact Mass | 292.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.131 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 292.33 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aR,4R,9aS,9bS)-4-hydroxy-9-(hydroxymethyl)-3,6,9a-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C16H20O5/c1-7-4-10(18)12-8(2)15(20)21-14(12)16(3)9(6-17)5-11(19)13(7)16/h5,8,10,12,14,17-18H,4,6H2,1-3H3/t8-,10-,12-,14+,16+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@@H](CC(=C3C(=O)C=C([C@@]3([C@H]2OC1=O)C)CO)C)O |
| Xlogp | -0.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C16H20O5 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Endivia (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all