Docosanedioic acid
PubChem CID: 244872
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| Compound Synonyms | Docosanedioic acid, 505-56-6, Felogenic acid, Phellogenic acid, 1,22-Docosanedioic acid, 1,20-Eicosanedicarboxylic acid, Docosan-1,22-dioic acid, FR7J081T20, NSC-56159, UNII-FR7J081T20, CHEBI:76319, DTXSID20198519, NSC 56159, Docosandioic acid, Docosanedioicacid, Felogenate, Phellogenate, MFCD00002806, 1,22-Docosanedioate, Docosanedioic acid, 85%, 1,20-Icosanedicarboxylate, 1,20-Eicosanedicarboxylate, SCHEMBL151889, 1,20-icosanedicarboxylic acid, DTXCID30121010, NSC56159, LMFA01170037, AKOS015892826, HY-W034918, DA-62984, DS-11641, CS-0086019, C19625, C75369, Q5287252, 624-095-9 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Description | Phellogenic acid, also known as 1,20-eicosanedicarboxylic acid or 1,22-docosanedioate, is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Thus, phellogenic acid is considered to be a fatty acid lipid molecule. Phellogenic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Phellogenic acid can be found in potato, which makes phellogenic acid a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | docosanedioic acid |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 8.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C22H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGXRZJSPDXZJFG-UHFFFAOYSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.624 |
| Rotatable Bond Count | 21.0 |
| Logd | 3.046 |
| Synonyms | 1,20-Eicosanedicarboxylic acid, 1,20-Icosanedicarboxylic acid, 1,22-Docosanedioic acid, Felogenic acid, Phellogenic acid, 1,20-Eicosanedicarboxylate, 1,20-Icosanedicarboxylate, 1,22-Docosanedioate, Felogenate, Phellogenate, Docosanedioate, Docosanedioic acid |
| Compound Name | Docosanedioic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 370.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -7.9777596000000015 |
| Inchi | InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26) |
| Smiles | C(CCCCCCCCCCC(=O)O)CCCCCCCCCC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Very long-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all