2D Structure
3D Structure
| Properties | |
|---|---|
| PID | PID00160 |
| Mol. Weight | 116.16 g/mol |
| LogP | 1.65 |
| Water solubility | 0.11 mol/L at 20 °C |
| Hydrogen Bond Donor | 1 |
| Hydrogen Bond Acceptor | 2 |
| Rotatable Bonds | 3 |
| XLogP3-AA | 1.4 |
| Identifiers | |
|---|---|
| Formula | C6H12O2 |
| PubChem CID | 12587 |
| FEMA | 3463 |
| Flavor Profile | Floral |
| Smiles | CC(C)CCC(=O)O |
| InChl Key | FGKJLKRYENPLQH-UHFFFAOYSA-N |
| InChl | InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| CAS Registry Number | 646-07-1 |
| IUPAC Systematic Name | 4-methylpentanoic acid |
Organ Location Map/System Distribution of Pungent Flavor Compounds’ Targets
Note: Known Targets (Gene) from 6952 literatures, DrugBank (http://www.drugbank.ca/), STITCH (http://stitch.embl.de/), ChEMBL (https://www.ebi.ac.uk/chembl/), Therapeutic Target Database (http://bidd.nus.edu.sg/group/ttd/), and Comparative Toxicogenomics Database (CTD, http://ctdbase.org/)
| English Name | Pinyin Name (Chinese Name) | Latin Name | Properties in TCM | merdians | View Graph |
|---|---|---|---|---|---|
| NONE | NONE | NONE | NONE | NONE | View Graph |
4-Methylpentanoic acid is a carboxylic acid of five carbons with methyl substitution at fourth carbon. It is also called 4-methylvaleric acid or
isocaproic acid.
Note: Click anywhere in the blank, you can drag the whole dynamic diagram. Click on a node, you can drag his location to see it more clearly. The blue circle represents pharmacology, toxicology, or daily use. Orange hexagon represents the pungent compounds.
1. https://en.wikipedia.org/wiki/4-Methylpentanoic_acid
2. Gottfried J A, Dolan R J. Human orbitofrontal cortex mediates extinction learning while accessing conditioned representations of value[J]. Nature neuroscience, 2004, 7(10): 1144.
3. Mainland, J. D., Keller, A., Li, Y. R., Zhou, T., Trimmer, C., Snyder, L. L., Zhan, S. The missense of smell: functional variability in the human odorant receptor repertoire[J]. Nature neuroscience, 2014, 17(1): 114.