2-Hydroxydocosanoic acid
PubChem CID: 193484
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Hydroxydocosanoic acid, 13980-14-8, 2-hydroxybehenic acid, 2-hydroxy behenic, 2-hydroxy-docosanoic acid, Docosanoic acid, 2-hydroxy-, 18KZ2SK78L, Docosanoic acid,2-hydroxy-, 2-HYDROXYDOCOSANOICACID, hydroxydocosanoic acid, alpha-hydroxybehenic acid, alpha-hydroxydocosanoic acid, 2(R)-hydroxydocosanoic acid, UNII-18KZ2SK78L, SCHEMBL150881, DL- alpha -Hydroxybehenic acid, CHEBI:76980, DTXSID90930600, RPGJJWLCCOPDAZ-UHFFFAOYSA-N, .ALPHA.-HYDROXYBEHENIC ACID, LMFA01050077, .ALPHA.-HYDROXYDOCOSANOIC ACID, 22:0(2R-OH), (+/-)-2-HYDROXYDOCOSANOIC ACID, PD077328, (+/-)-.ALPHA.-HYDROXYBEHENIC ACID, HY-122790, CS-0089363, Q27146492 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCCCCCC=O)O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Fatty acyls |
| Description | Alpha-hydroxybehenic acid, also known as A-hydroxydocosanoate or A-hydroxybehenate, 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, alpha-hydroxybehenic acid is considered to be a fatty acid lipid molecule. Alpha-hydroxybehenic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Alpha-hydroxybehenic acid can be synthesized from docosanoic acid. Alpha-hydroxybehenic acid can also be synthesized into N-(2-hydroxybehenoyl)-D-galactosylsphingosine. Alpha-hydroxybehenic acid can be found in black elderberry, which makes alpha-hydroxybehenic acid a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxydocosanoic acid |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H44O3 |
| Inchi Key | RPGJJWLCCOPDAZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 20.0 |
| Synonyms | 2-Hydroxy-22:0 fatty acid, alpha-Hydroxybehenic acid, alpha-Hydroxydocosanoic acid, a-Hydroxybehenate, a-Hydroxybehenic acid, alpha-Hydroxybehenate, Α-hydroxybehenate, Α-hydroxybehenic acid, a-Hydroxydocosanoate, a-Hydroxydocosanoic acid, alpha-Hydroxydocosanoate, Α-hydroxydocosanoate, Α-hydroxydocosanoic acid, 2(R)-Hydroxydocosanoate, 2-hydroxydocosanoic acid, alpha-hydroxybehenic-acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | 2-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25) |
| Smiles | CCCCCCCCCCCCCCCCCCCCC(C(=O)O)O |
| 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 Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stellaria Media (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279