Methylgeranate
PubChem CID: 22565016
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| Compound Synonyms | Methylgeranate |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | Methylgeranate is also known as methylgeranic acid. Methylgeranate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Methylgeranate can be found in papaya, which makes methylgeranate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 237.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2,3,7-trimethylocta-2,6-dienoate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 4.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C11H17O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZFOXTNJXWNTME-MDZDMXLPSA-M |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.921 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.929 |
| Synonyms | (2E)-2,3,7-Trimethylocta-2,6-dienoic acid, Methylgeranic acid |
| Compound Name | Methylgeranate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 181.123 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 181.123 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 181.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -3.862380999999999 |
| Inchi | InChI=1S/C11H18O2/c1-8(2)6-5-7-9(3)10(4)11(12)13/h6H,5,7H2,1-4H3,(H,12,13)/p-1/b10-9+ |
| Smiles | CC(=CCC/C(=C(\C)/C(=O)[O-])/C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Acyclic monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients