1-Pentacosanol
PubChem CID: 92247
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| Compound Synonyms | 1-Pentacosanol, pentacosan-1-ol, Pentacosyl alcohol, 26040-98-2, n-pentacosanol, UNII-NA66I0JFTI, NA66I0JFTI, EINECS 247-427-0, CHEBI:78427, DTXSID90948922, Pentacosanol, Pentacosylalkohol, n-Pentakosylalkohol, n-pentacosyl alcohol, SCHEMBL377815, DTXCID301377132, AKOS015901541, NS00051759, Q27147823 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCO |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Fatty acyls |
| Description | 1-pentacosanol, also known as N-pentacosyl alcohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. 1-pentacosanol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 1-pentacosanol can be synthesized from pentacosane. 1-pentacosanol can also be synthesized into 24-methylpentacosan-1-ol. 1-pentacosanol can be found in black elderberry and brussel sprouts, which makes 1-pentacosanol a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 226.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentacosan-1-ol |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 12.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H52O |
| Inchi Key | IACKKVBKKNJZGN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 23.0 |
| Synonyms | 1-Pentacosanol, Pentacosyl alcohol, N-Pentacosyl alcohol, N-Pentakosylalkohol, Pentacosylalkohol, pentacosyl alcohol |
| Esol Class | Poorly soluble |
| Functional Groups | CO |
| Compound Name | 1-Pentacosanol |
| Kingdom | Organic compounds |
| Exact Mass | 368.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 368.7 |
| 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/C25H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h26H,2-25H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Fatty alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hibiscus Micranthus (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Oenothera Biennis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all