(1S,2R,4R,5R,6S,7R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
PubChem CID: 171157997
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | GEVWHIDSUOMVRI-QHRGTXDDSA-N |
| Rotatable Bond Count | 0.0 |
| Synonyms | (-)-anisatin, Anisatin |
| Heavy Atom Count | 23.0 |
| Compound Name | (1S,2R,4R,5R,6S,7R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione |
| Description | ANIASATIN, also known as shikimin, is a member of the class of compounds known as terpene lactones. Terpene lactones are prenol lipids containing a lactone ring. ANIASATIN is soluble (in water) and a very weakly acidic compound (based on its pKa). |
| Exact Mass | 328.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.116 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 328.31 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,4R,5R,6S,7R,11R)-4,5,7,11-tetrahydroxy-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8?,9+,12+,13+,14+,15-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@]2([C@@]13CC([C@]([C@@]24COC4=O)(C)O)OC(=O)[C@@H]3O)O)O |
| Xlogp | -1.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H20O8 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:fooddb_chem_all