Columbaridione
PubChem CID: 131752806
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| Compound Synonyms | Columbaridione, 6-hydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione, 6-hydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo(6.6.2.01,10.02,7)hexadeca-2(7),5-diene-3,4,15-trione, CHEBI:174646 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | PCMDDYKLZIZJHI-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | Columbaridione |
| Description | Constituent of Salvia columbariae (California chia). Columbaridione is found in herbs and spices, beverages, and common sage. |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C20H24O5/c1-9(2)12-15(21)13-10-8-11-19(3,4)6-5-7-20(11,18(24)25-10)14(13)17(23)16(12)22/h9-11,21H,5-8H2,1-4H3 |
| Smiles | CC(C)C1=C(C2=C(C(=O)C1=O)C34CCCC(C3CC2OC4=O)(C)C)O |
| Xlogp | 2.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H24O5 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all