Hexadeca-7,10,13-trienoic acid
PubChem CID: 2826712
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| Compound Synonyms | hexadeca-7,10,13-trienoic acid, 2271-35-4, CHEBI:230214, PD124580 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Unsaturated fatty acids |
| Deep Smiles | CCC=CCC=CCC=CCCCCCC=O)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Description | Hexadeca-7,10,13-trienoic acid is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Hexadeca-7,10,13-trienoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Hexadeca-7,10,13-trienoic acid can be found in spinach, which makes hexadeca-7,10,13-trienoic acid a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexadeca-7,10,13-trienoic acid |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H26O2 |
| Inchi Key | KBGYPXOSNDMZRV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | Hexadeca-7,10,13-trienoate, hexadeca-7,10,13-trienoic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=CC |
| Compound Name | Hexadeca-7,10,13-trienoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 250.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 250.38 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10H,2,5,8,11-15H2,1H3,(H,17,18) |
| Smiles | CCC=CCC=CCC=CCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Long-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all