9,10,13-Trihydroxyoctadec-11-enoic acid
PubChem CID: 14968868
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| Compound Synonyms | 9,10,13-Trihydroxyoctadec-11-enoic acid, 9,10,13-trihydroxy-11-octadecenoate, 9,10,13-Trihydroxyoctadec-11-enoate, (E)-9,10,13-Trihydroxy-11-octadecenoate, (11E)-9,10,13-Trihydroxyoctadec-11-enoate, (9S,10R,11E,13S)-9,10,13-trihydroxyoctadec-11-enoic acid |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Description | 9,10,13-TriHOME is a trihydroxyoctadecenoic acid metabolite of linoleic acid, one of the major fatty acids found in lipids. Vascular tissue converts various polyunsaturated fatty acids to monohydroxy and trihydroxy metabolites derived from hydroperoxides which may be involved in regulating prostaglandin synthesis. [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid |
| Nih Violation | True |
| Class | Fatty Acyls |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C18H34O5 |
| Inchi Key | NTVFQBIHLSPEGQ-SYMVGPSASA-N |
| Rotatable Bond Count | 15.0 |
| State | Solid |
| Synonyms | (11E)-9,10,13-Trihydroxyoctadec-11-enoate, (11E)-9,10,13-Trihydroxyoctadec-11-enoic acid, (E)-9,10,13-Trihydroxy-11-octadecenoate, (E)-9,10,13-Trihydroxy-11-octadecenoic acid, 9,10,13-trihydroxy-11-octadecenoate, 9,10,13-trihydroxy-11-octadecenoic acid, 9,10,13-Trihydroxyoctadec-11-enoate, 9,10,13-Trihydroxyoctadec-11-enoic acid, (e)-9,10,13-Trihydroxy-11-octadecenoate, (e)-9,10,13-Trihydroxy-11-octadecenoic acid, 9,10,13-Trihydroxy-11-octadecenoate, 9,10,13-Trihydroxy-11-octadecenoic acid, (9S,10R,11E,13S)-9,10,13-Trihydroxyoctadec-11-enoate |
| Compound Name | 9,10,13-Trihydroxyoctadec-11-enoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 330.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 330.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17+/m0/s1 |
| Smiles | CCCCC[C@@H](/C=C/[C@H]([C@H](CCCCCCCC(=O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Long-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all