Lactupicrin methyl ester
PubChem CID: 157010039
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| Compound Synonyms | Lactupicrin methyl ester |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | LYTHENPWSABMLO-UHFFFAOYSA-N |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | Lactupicrin methyl ester |
| Description | Lactupicrin methyl ester is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Lactupicrin methyl ester can be found in chicory, which makes lactupicrin methyl ester a potential biomarker for the consumption of this food product. |
| Exact Mass | 456.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.178 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 456.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[4-hydroxy-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)acetyl]oxy-6,8-dimethyl-1-oxo-3a,4,5,7-tetrahydroazulen-5-yl]prop-2-enoate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C25H28O8/c1-13-11-25(3,33-19(29)9-15-5-7-17(27)8-6-15)22(14(2)24(31)32-4)23(30)21-16(12-26)10-18(28)20(13)21/h5-8,10,21-23,26-27,30H,2,9,11-12H2,1,3-4H3 |
| Smiles | CC1=C2C(C(C(C(C1)(C)OC(=O)CC3=CC=C(C=C3)O)C(=C)C(=O)OC)O)C(=CC2=O)CO |
| Xlogp | 0.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C25H28O8 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:fooddb_chem_all