Grasshopper ketone
PubChem CID: 10220146
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | grasshopper ketone, 41703-38-2, SCHEMBL9779205, RBA70338, AKOS040762618, 3,5-Dihydroxy-6,7-megastigmadien-9-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Description | 3,5-dihydroxy-6,7-megastigmadien-9-one is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 3,5-dihydroxy-6,7-megastigmadien-9-one is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3,5-dihydroxy-6,7-megastigmadien-9-one can be found in common grape, which makes 3,5-dihydroxy-6,7-megastigmadien-9-one a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C13H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QMXLZUOHZGYGDY-UHFFFAOYSA-N |
| Fcsp3 | 0.6923076923076923 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2,6,6-Trimethyl-1-(3-oxo-1-butenylidene)-2,4-cyclohexanediol, 4-(2,4-Dihydroxy-2,6,6-trimethylcyclohexylidene)-3-buten-2-one, 9CI, Grasshopper ketone |
| Compound Name | Grasshopper ketone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.141 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 224.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1457599999999997 |
| Inchi | InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3 |
| Smiles | CC(=O)C=C=C1C(CC(CC1(C)O)O)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Staphylea Bumalda (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all