2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one
PubChem CID: 157010003
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| Compound Synonyms | 2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | FSQYQQPZIHCQMQ-PNDTZLCJSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-(12-O-BETA-D-GLUCOSYL-11-HYDROXY-11-METHYL-ETHYL)-6,10-DIMETHYL-SPIRO-4,5)-DEC-6-EN-8-ONE |
| Heavy Atom Count | 29.0 |
| Compound Name | 2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one |
| Description | 2-(12-o-beta-d-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-(12-o-beta-d-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one can be found in potato, which makes 2-(12-o-beta-d-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one a potential biomarker for the consumption of this food product. |
| Exact Mass | 414.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.225 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C21H34O8/c1-11-6-14(23)7-12(2)21(11)5-4-13(8-21)20(3,27)10-28-19-18(26)17(25)16(24)15(9-22)29-19/h6,12-13,15-19,22,24-27H,4-5,7-10H2,1-3H3/t12?,13?,15-,16-,17+,18-,19-,20?,21?/m1/s1 |
| Smiles | CC1CC(=O)C=C(C12CCC(C2)C(C)(CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H34O8 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all