Pentacosanoic acid
PubChem CID: 10468
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| Compound Synonyms | PENTACOSANOIC ACID, 506-38-7, Hyenic acid, n-Pentacosanoic acid, 4S768OX95G, NSC-89289, FA 25:0, C25:0, PENTACOSANOICACID, Hyenate, UNII-4S768OX95G, n-Pentacosanoate, pentacosanoic-acid, EINECS 208-036-0, MFCD00020551, NSC 89289, C24H49COOH, SCHEMBL2054087, CHEMBL4303190, DTXSID8075049, CHEBI:39420, NSC89289, LMFA01010025, AKOS015839858, AS-35339, FP182481, HY-124422, CS-0086444, NS00032105, P0882, 562AA15C-C8EA-4109-ABAF-D8CC68CCB7C8, Q4348644, BRD-K48996094-001-01-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Unsaturated fatty acids |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCC=O)O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Fatty acyls |
| Description | Isolated from Citrus bergamia (bergamot orange) Pentacosanoic acid is a saturated fatty acid. Research shows that the degree of demyelination was related to the pentacosanoic acid in a patient with adrenoleukodystrophy (PMID: 4045498). Pentacosanoic acid is found in citrus. |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P0DTD1 |
| Iupac Name | pentacosanoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWMPEAHGUXCSMY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.96 |
| Logs | -6.832 |
| Rotatable Bond Count | 23.0 |
| State | Solid |
| Logd | 3.917 |
| Synonyms | Hyenate, Hyenic acid, N-pentacosanoate, N-pentacosanoic acid, Pentacosanoate, N-Pentacosanoate, N-Pentacosanoic acid, n-pentacosanoic acid, pentacosanoic acid |
| Substituent Name | Very long-chain fatty acid, Straight chain fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O |
| Compound Name | Pentacosanoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 382.7 |
| 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 |
| Esol | -8.254572600000001 |
| Inchi | InChI=1S/C25H50O2/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)27/h2-24H2,1H3,(H,26,27) |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O |
| Nring | 0.0 |
| 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 |
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