Nonacosanoic acid
PubChem CID: 20245
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| Compound Synonyms | NONACOSANOIC ACID, 4250-38-8, NONACOSANOICACID, nonacosanoate, n-Nonacosanoic acid, PD7M4BT88J, C29:0, nonacosylic acid, UNII-PD7M4BT88J, n-Nonacosanoate, EINECS 224-210-9, LMFA01010029, MFCD00057830, C28H57COOH, SCHEMBL2053632, CHEBI:84867, DTXSID60195284, AKOS015839874, FA 29:0, HY-W127481, AS-56891, CS-0185709, N0662, NS00031193, T72463, Q15425769, C3835646-6D3D-4B9E-9E22-E3B396F10F87 |
|---|---|
| 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 | Hydroxy fatty acids, Unsaturated fatty acids |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Fatty acyls |
| Description | Nonacosanoic acid is a normal human fatty acid found in many tissues as constituents of cceramides (the major component of the stratum corneum) (PMID: 12190865), in lipids in normal brain white matter (PMID: 8515276), and the sebaceous follicle (PMID: 2940302). |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | nonacosanoic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 13.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H58O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHEJEKZAKSNRLY-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.9655172413793104 |
| Rotatable Bond Count | 27.0 |
| State | Solid |
| Synonyms | N-nonacosanoate, N-nonacosanoic acid, Nonacosanoate, Nonacosanoic acid, Nonacosylic acid, Nonacosylate, N-Nonacosanoate, N-Nonacosanoic acid, nonacosanoic 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 | Nonacosanoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.444 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 438.8 |
| 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 |
| Esol | -9.699242200000002 |
| Inchi | InChI=1S/C29H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-28H2,1H3,(H,30,31) |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O |
| 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 |
- 1. Outgoing r'ship
FOUND_INto/from Butea Monosperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cassia Fistula (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Senna Occidentalis (Plant) Rel Props:Reference:ISBN:9788172362089 - 5. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Reference:ISBN:9788172362089 - 6. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Strobilanthes Callosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084