Henicosanoic acid
PubChem CID: 16898
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| Compound Synonyms | HENEICOSANOIC ACID, Henicosanoic acid, 2363-71-5, n-Heneicosanoic acid, heneicosylic acid, Heneicosanic acid, NRY04FUK8H, n-heneicosylic acid, n-henicosanoic acid, CHEBI:39248, C21:0, EINECS 219-113-3, MFCD00002805, DTXSID0021595, Heneicosanoate, Heneicosanate, Henicosanoicacid, n-Heneicosanoate, nHeneicosanoic acid, Henicosanoic acid #, UNII-NRY04FUK8H, SCHEMBL63618, Heneicosanoic acid (Standard), DTXCID801595, CHEMBL1172909, FA 21:0a, LMFA01010021, AKOS015893024, FA 21:0, Heneicosanoic acid, analytical standard, HY-121447R, AS-56877, DB-046209, HY-121447, CS-0082055, H0010, NS00021068, T72126, Q911218, BA927389-7F05-42E2-ADA5-59C0A171ABB2, 219-113-3, 87K |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCCCCC=O)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Description | Isolated from olive oil (Olea europaea) Heneicosanoic acid (HEA) is a fatty acid found in human milk fat (PMID: 16332663, 16512938), HEA is also a part of the phospholipids of the articular cartilage boundary lubricant (PMID: 11518278), HEA is a constituent of red blood cell fatty acids. (PMID: 9972864). |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 238.0 |
| 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. |
| Iupac Name | henicosanoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H42O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKDDRHZIAZRDBW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9523809523809524 |
| Rotatable Bond Count | 19.0 |
| State | Solid |
| Synonyms | 21:0, C21:0, Heneicosanate, Heneicosanic acid, Heneicosanoate, Heneicosansaeure, Heneicosylate, Heneicosylic acid, Henicosanoate, Henicosanoic acid, N-heneicosanoate, N-heneicosanoic acid, N-Heneicosylate, N-Heneicosylic acid, N-Henicosanoate, N-Henicosanoic acid, N-Heneicosanoic acid, N-Heneicosanoate, Heneicosanoic acid, FA(21:0), heneicosanoic acid, n-heneicosanoic acid |
| Substituent Name | 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 | Henicosanoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 326.6 |
| 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 | -6.803603000000001 |
| Inchi | InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23) |
| Smiles | CCCCCCCCCCCCCCCCCCCCC(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Long-chain fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
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