Colnelenic acid
PubChem CID: 6441679
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| Compound Synonyms | Colnelenic acid, 52591-16-9, (E)-9-[(1E,3Z,6Z)-nona-1,3,6-trienoxy]non-8-enoic acid, 9-[1'E,3'Z,6'Z-trien-1'-yloxy]-non-8E-enoic acid, (8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enoic acid, acide colnelenique, SCHEMBL12317625, CHEBI:60959, DTXSID801189924, LMFA10000002, (2'E,4'Z,7'Z,8E)-Colnelenic acid, HY-166261, Q27130329, (8E)-9-[(1E,3Z,6Z)-1,3,6-Nonatrien-1-yloxy]-8-nonenoic acid, (8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]-8-nonenoic acid |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Description | Product of enzymic oxidation of potato lipids. (2'E,4'Z,7'Z,8E)-Colnelenic acid is found in alcoholic beverages and potato. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-9-[(1E,3Z,6Z)-nona-1,3,6-trienoxy]non-8-enoic acid |
| Nih Violation | False |
| Class | Fatty Acyls |
| Xlogp | 5.2 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C18H28O3 |
| Inchi Key | OYKAXBUWOIRLGF-VMBRNALUSA-N |
| Rotatable Bond Count | 13.0 |
| Synonyms | (8e)-9-[(1e,3Z,6Z)-Nona-1,3,6-trien-1-yloxy]-8-nonenoate, (8e)-9-[(1e,3Z,6Z)-Nona-1,3,6-trien-1-yloxy]-8-nonenoic acid, Acide colnelenique, Colnelenic acid |
| Substituent Name | Medium-chain fatty acid, Unsaturated fatty acid, Straight chain fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Compound Name | Colnelenic acid |
| Kingdom | Organic compounds |
| Exact Mass | 292.204 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 292.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Inchi | InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+ |
| Smiles | CC/C=C\C/C=C\C=C\O/C=C/CCCCCCC(=O)O |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all