Sterculate
PubChem CID: 25202397
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| Compound Synonyms | STERCULATE, 2-octyl-1-cyclopropene-1-octanoic acid, 2-octyl-1-cyclopropene-1-octanoate |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Description | Sterculate, also known as sterculic acid or 2-octyl-1-cyclopropene-1-octanoic acid, 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. Sterculate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Sterculate can be found in a number of food items such as persian lime, sesbania flower, common buckwheat, and vanilla, which makes sterculate a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(2-octylcyclopropen-1-yl)octanoate |
| Prediction Hob | 0.0 |
| Class | Fatty Acyls |
| Xlogp | 7.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C19H33O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQRKPYLNZGDCFH-UHFFFAOYSA-M |
| Fcsp3 | 0.8421052631578947 |
| Logs | -4.583 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.074 |
| Synonyms | 2-Octyl-1-cyclopropene-1-octanoate, Sterculic acid |
| Compound Name | Sterculate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 293.248 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 293.248 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 293.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -5.6843202 |
| Inchi | InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)/p-1 |
| Smiles | CCCCCCCCC1=C(C1)CCCCCCCC(=O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Medium-chain fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients