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 |
| 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 |
| Heavy Atom Count | 23.0 |
| Compound Name | 9,10,13-Trihydroxyoctadec-11-enoic acid |
| Kingdom | Organic compounds |
| 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] |
| Exact Mass | 330.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.241 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E,9S,10R,13S)-9,10,13-trihydroxyoctadec-11-enoic acid |
| Total Atom Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Total Bond Stereocenter Count | 1.0 |
| Class | Fatty Acyls |
| 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 |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 1.0 |
| Subclass | Fatty acids and conjugates |
| Taxonomy Direct Parent | Long-chain fatty acids |
| Molecular Formula | C18H34O5 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all