Pentadecaenoic acid
PubChem CID: 53887649
Connections displayed (default: 10).
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| Compound Synonyms | pentadecaenoic acid, DTXSID901020844, 26444-04-2 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | Pentadecenoic acid, also known as pentadecenoate, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Pentadecenoic acid is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pentadecenoic acid can be found in black elderberry, black walnut, and common buckwheat, which makes pentadecenoic acid a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentadec-2-enoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 6.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C15H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOGWBMWOBRRKCD-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.35 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.131 |
| Synonyms | Pentadecaenoate, 14-Pentadecenoic acid, Pentadecenoic acid, Pentadecenoate |
| Compound Name | Pentadecaenoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 240.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -4.6081994 |
| Inchi | InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h13-14H,2-12H2,1H3,(H,16,17) |
| Smiles | CCCCCCCCCCCCC=CC(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Long-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all