9,10-Epoxy-18-hydroxyoctadecanoic acid
PubChem CID: 9818312
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| Compound Synonyms | 9,10-epoxy-18-hydroxyoctadecanoic acid, 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoic Acid, 3233-92-9, CHEBI:133381, DTXSID00431294, 9,10-epoxy-18-hydroxystearic acid, 8-(3-(8-hydroxyoctyl)oxiran-2-yl)octanoic acid, SCHEMBL320497, DTXCID50382126, ITTPZDMHCNGAGQ-UHFFFAOYSA-N, 9,10-epoxy-18-hydroxy-octadecanoic acid, C19620 |
|---|---|
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Description | 9,10-epoxy-18-hydroxy-octadecanoic acid, also known as 9,10-epoxy-18-hydroxystearate, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 9,10-epoxy-18-hydroxy-octadecanoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 9,10-epoxy-18-hydroxy-octadecanoic acid can be found in a number of food items such as wheat, deerberry, common beet, and rocket salad, which makes 9,10-epoxy-18-hydroxy-octadecanoic acid a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C18H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITTPZDMHCNGAGQ-UHFFFAOYSA-N |
| Fcsp3 | 0.9444444444444444 |
| Rotatable Bond Count | 16.0 |
| Compound Name | 9,10-Epoxy-18-hydroxyoctadecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.246 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 314.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6001892 |
| Inchi | InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21) |
| Smiles | C(CCCCO)CCCC1C(O1)CCCCCCCC(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Prunus Avium (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Vaccinium Oxycoccos (Plant) Rel Props:Source_db:cmaup_ingredients