Octadecanal
PubChem CID: 12533
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| Compound Synonyms | OCTADECANAL, Stearaldehyde, 638-66-4, Stearyl aldehyde, Octadecanaldehyde, Octadecyl aldehyde, n-Octadecanal, 1-octadecanal, PH4GZ7JT4C, EINECS 211-346-9, NSC 68100, UNII-PH4GZ7JT4C, MFCD03790007, NSC-68100, CHEBI:17034, DTXSID60213250, 1--Octadecanal, Octadecanal (9CI), SCHEMBL3471, DTXCID60135741, NSC68100, LMFA06000098, AKOS025212736, CS-W004307, HY-W004307, AS-56476, NS00022609, O0368, C01838, Q7076690 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | CCCCCCCCCCCCCCCCCC=O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Description | Stearaldehyde or octadecanal is a normal long chain fatty aldehyde that can be found in total lipid extracts of muscle tissue. Stearaldehyde can also be found in the plasma of patients with Sjogren-Larsson syndrome. Sjogren-Larsson syndrome (SLS) is an autosomal recessively inherited neurocutaneous disorder caused by a deficiency of the microsomal enzyme fatty aldehyde dehydrogenase (FALDH). (PMID 14564703, 11408337). Octadecanal is often used as the substrate of choice to test FALDH activity in patients suspected of having Sjogren-Larsson syndrome. [HMDB] |
| Classyfire Subclass | Fatty aldehydes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 165.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octadecanal |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty aldehydes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H36O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWWQKRXKHIRPJY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9444444444444444 |
| Logs | -3.873 |
| Rotatable Bond Count | 16.0 |
| State | Solid |
| Logd | 3.209 |
| Synonyms | 1-octadecanal, n-Octadecanal, Octadecanal, Octadecyl aldehyde, stearaldehyde, Stearyl aldehyde, 1-Octadecanal, N-Octadecanal, octadecanal, octadecanal (stearaldehyde), octandecanal, stearaldehyde |
| Esol Class | Moderately soluble |
| Functional Groups | CC=O |
| Compound Name | Octadecanal |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.277 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 268.5 |
| 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 |
| Esol | -5.576807 |
| Inchi | InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCC=O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Fatty aldehydes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
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FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1060176 - 4. Outgoing r'ship
FOUND_INto/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
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