19-Monoacetyl cincassiol A
PubChem CID: 157009898
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| Compound Synonyms | 19-Monoacetyl cincassiol A |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | ZXLMNZQAJGKQBN-HGNCCJQZSA-N |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Compound Name | 19-Monoacetyl cincassiol A |
| Description | 19-monoacetyl cincassiol a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 19-monoacetyl cincassiol a can be found in chinese cinnamon, which makes 19-monoacetyl cincassiol a a potential biomarker for the consumption of this food product. |
| Exact Mass | 410.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.194 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(2R,6R,7R,11S,12R)-2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl]propyl acetate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C21H30O8/c1-11-5-6-18(25)17(4)9-15(23)29-21(18,16(11)24)20(27)8-14(7-19(17,20)26)12(2)10-28-13(3)22/h8,11-12,16,24-27H,5-7,9-10H2,1-4H3/t11-,12?,16+,17-,18?,19+,20+,21?/m0/s1 |
| Smiles | C[C@H]1CCC2([C@@]3(CC(=O)OC2([C@@H]1O)[C@@]4([C@]3(CC(=C4)C(C)COC(=O)C)O)O)C)O |
| Xlogp | -0.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H30O8 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all