Hentriacontan-16-ol
PubChem CID: 9548843
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| Compound Synonyms | hentriacontan-16-ol, 16-hentriacontanol, CHEBI:35985, 1070-54-8, SCHEMBL3176639, CLDFUWPQRCVRHQ-UHFFFAOYSA-N, DTXSID501315855, LMFA05000091, Q27116655 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)))))))))))))))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Fatty acyls |
| Description | Hentriacontan-16-ol is a member of the class of compounds known as long-chain fatty alcohols. Long-chain fatty alcohols are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, hentriacontan-16-ol is considered to be a fatty alcohol lipid molecule. Hentriacontan-16-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Hentriacontan-16-ol can be found in common pea and pepper (spice), which makes hentriacontan-16-ol a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hentriacontan-16-ol |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 15.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H64O |
| Inchi Key | CLDFUWPQRCVRHQ-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 28.0 |
| Synonyms | 16-hentriacontanol, 16-Hentriacontanol, 16-hentriacontanol, hentriacontan-16-ol |
| Esol Class | Insoluble |
| Functional Groups | CO |
| Compound Name | Hentriacontan-16-ol |
| Kingdom | Organic compounds |
| Exact Mass | 452.496 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.496 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 452.8 |
| 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/C31H64O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Long-chain fatty alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Fistula (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Dimocarpus Longan (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360818; ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all