Showing Metabocard for 3-oxododecanoate (BASm0001708)
| Common Name | 3-oxododecanoate | ||||
|---|---|---|---|---|---|
| Description | In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Oxo-Dodecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, 3-Oxo-Dodecanoic acid is converted form Malonic acid via three enzymes; 3-oxoacyl-[acyl-carrier-protein] synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier-protein synthase II. (EC:2.3.1.41, E.C: 2.3.1.85, 2.3.1.179). | ||||
| Structure | |||||
| Molecular Formula | C12H22O3 | ||||
| Average Mass | 214.30130 | ||||
| Monoisotopic Mass | 214.15689 | ||||
| IUPAC Name | 3-oxododecanoic acid | ||||
| Traditional Name | 3-oxolauric acid | ||||
| CAS Registry Number | Not Available | ||||
| SMILES | CCCCCCCCCC(=O)CC(=O)[O-] | ||||
| InChI Identifier | InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15) | ||||
| InChI Key | DZHSPYMHDVROSM-UHFFFAOYSA-N | ||||
| CHEBI ID | CHEBI:29743 | ||||
| HMDB ID | HMDB0010727 | ||||
| Pathways |
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| State | Solid | ||||
| Water Solubility | 4.20e-02 g/l | ||||
| logP | 3.63 | ||||
| logS | -3.71 | ||||
| pKa (Strongest Acidic) | 4.44 | ||||
| pKa (Strongest Basic) | -7.54 | ||||
| Hydrogen Acceptor Count | 3 | ||||
| Hydrogen Donor Count | 1 | ||||
| Polar Surface Area | 54.37 Ų | ||||
| Rotatable Bond Count | 10 | ||||
| Physiological Charge | -1 | ||||
| Formal Charge | 0 | ||||
| Refractivity | 59.37 m³·mol⁻¹ | ||||
| Polarizability | 25.40 |