11b,13-Dihydrolactucopicrin
PubChem CID: 14565841
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| Compound Synonyms | 11b,13-Dihydrolactucopicrin |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | ICJJPTZLMALYBH-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 11b,13-Dihydrolactucopicrin, 8,15-Dihydroxy-2-oxo-1(10),3,11(13)-guaiatrien-12,6-olide, (5a,6a,8a)-form, 11b,13-Dihydro, 8-(4-hydroxyphenylacetyl) |
| Heavy Atom Count | 30.0 |
| Compound Name | 11b,13-Dihydrolactucopicrin |
| Description | 11b,13-dihydrolactucopicrin is a member of the class of compounds known as 1-hydroxy-2-unsubstituted benzenoids. 1-hydroxy-2-unsubstituted benzenoids are phenols that a unsubstituted at the 2-position. 11b,13-dihydrolactucopicrin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 11b,13-dihydrolactucopicrin can be found in chicory, which makes 11b,13-dihydrolactucopicrin a potential biomarker for the consumption of this food product. |
| Exact Mass | 412.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.152 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3 |
| Smiles | CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)CO)C)OC(=O)CC4=CC=C(C=C4)O |
| Xlogp | 1.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C23H24O7 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:fooddb_chem_all