[(1R,4R,8S,9R,11R,12S)-1-ethoxy-12-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (E)-2-methylbut-2-enoate
PubChem CID: 162958620
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Description | 3-ethoxyniveusin a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3-ethoxyniveusin a can be found in sunflower, which makes 3-ethoxyniveusin a a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,4R,8S,9R,11R,12S)-1-ethoxy-12-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (E)-2-methylbut-2-enoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C22H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CQMHDUOGTKOQML-BSOVGSITSA-N |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(1R,4R,8S,9R,11R,12S)-1-ethoxy-12-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.21 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 424.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.109038000000001 |
| Inchi | InChI=1S/C22H32O8/c1-6-12(3)19(25)29-16-9-21(5)17(24)10-22(30-21,27-7-2)14(11-23)8-15-18(16)13(4)20(26)28-15/h6,14-18,23-24H,4,7-11H2,1-3,5H3/b12-6+/t14?,15-,16-,17+,18+,21-,22-/m1/s1 |
| Smiles | CCO[C@]12C[C@@H]([C@](O1)(C[C@H]([C@@H]3[C@@H](CC2CO)OC(=O)C3=C)OC(=O)/C(=C/C)/C)C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all