22-Hydroxydocosanoic acid
PubChem CID: 5282922
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| Compound Synonyms | 22-hydroxydocosanoic acid, Phellonic acid, 506-45-6, 22-hydroxy-docosanoic acid, omega-hydroxy behenic acid, 22-Hydroxydocosanoic acid (Omega-Hydroxybehenic acid), 22-hydroxybehenic acid, omega-hydroxybehenic acid, omega-hydroxydocosanoic acid, CHEBI:76322, DTXSID40415255, 22-?Hydroxydocosanoic Acid, Phellonsaure, LMFA01050079, SCHEMBL150882, DTXCID30366106, MFCD02259052, HY-W440238, PD077275, CS-0435126, C19623, E84032, Q27145882 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids |
| Deep Smiles | OCCCCCCCCCCCCCCCCCCCCCC=O)O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Fatty acyls |
| Description | 22-hydroxydocosanoic acid, also known as omega-hydroxybehenic acid or phellonic acid, is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Thus, 22-hydroxydocosanoic acid is considered to be a fatty acid lipid molecule. 22-hydroxydocosanoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 22-hydroxydocosanoic acid can be found in potato, which makes 22-hydroxydocosanoic acid a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 266.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 22-hydroxydocosanoic acid |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H44O3 |
| Inchi Key | IBPVZXPSTLXWCG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 21.0 |
| Synonyms | 22-Hydroxybehenic acid, Omega-hydroxybehenic acid, Omega-hydroxydocosanoic acid, Phellonic acid, 22-Hydroxybehenate, Omega-hydroxybehenate, Omega-hydroxydocosanoate, Phellonate, 22-Hydroxydocosanoate, 22-hydroxy-docosanoic-acid, 22-hydroxydocosanoic acid, phellonic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | 22-Hydroxydocosanoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 356.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 356.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25) |
| Smiles | C(CCCCCCCCCCC(=O)O)CCCCCCCCCCO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Very long-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Bolboschoenus Glaucus (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Bolboschoenus Maritimus (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Pseudotsuga Menziesii (Plant) Rel Props:Reference:ISBN:9788172362461 - 4. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all