11,13-Dihydrotaraxinic acid glucosyl ester
PubChem CID: 131751877
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| Compound Synonyms | 11,13-Dihydrotaraxinic acid glucosyl ester, CHEBI:168344, [(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] (3aS,6E,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]uran-6-carboxylate |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | GHCVBVCIPFPICQ-RYCRGVOFSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | 11,13-Dihydrotaraxinic acid glucosyl ester |
| Heavy Atom Count | 30.0 |
| Compound Name | 11,13-Dihydrotaraxinic acid glucosyl ester |
| Description | Constituent of Taraxacum officinale (dandelion). 11,13-Dihydrotaraxinic acid glucosyl ester is found in many foods, some of which are tea, alcoholic beverages, coffee and coffee products, and dandelion. |
| Exact Mass | 426.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.189 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 426.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] (3aS,6E,10E,11aS)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carboxylate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Inchi | InChI=1S/C21H30O9/c1-10-4-3-5-12(6-7-13-11(2)19(25)28-14(13)8-10)20(26)30-18-16(23)15(9-22)29-21(27)17(18)24/h5,8,11,13-18,21-24,27H,3-4,6-7,9H2,1-2H3/b10-8+,12-5+/t11?,13-,14+,15+,16+,17+,18-,21+/m0/s1 |
| Smiles | CC1[C@@H]2CC/C(=C\CC/C(=C/[C@H]2OC1=O)/C)/C(=O)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O)CO)O |
| Xlogp | 0.5 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C21H30O9 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all