Record Information |
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Version |
1.0 |
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Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB110758 |
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Identification |
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Name: |
octanoate |
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Description: | A straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis. |
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Structure |
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Synonyms: | -
octanoate (n-C8:0)
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C-8 acid
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n-caprylic acid
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caprylic acid
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capryloate
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1-heptanecarboxylic acid
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neo-fat 8
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octanoic acid
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n-octanoic acid
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n-octic acid
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octoic acid
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n-octylic acid
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Chemical Formula: |
C8H15O2
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Average Molecular Weight: |
143.2 |
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Monoisotopic Molecular
Weight: |
144.1150297578 |
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InChI Key: |
WWZKQHOCKIZLMA-UHFFFAOYSA-M |
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InChI: |
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1 |
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CAS
number: |
124-07-2 |
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IUPAC Name: | octanoate |
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Traditional IUPAC Name: |
caprylic acid |
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SMILES: | CCCCCCCC(=O)[O-] |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of chemical entities known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
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Kingdom |
Chemical entities |
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Super Class | Organic compounds |
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Class |
Lipids and lipid-like molecules |
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Sub Class | Fatty Acyls |
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Direct Parent |
Medium-chain fatty acids |
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Alternative Parents |
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Substituents |
- Medium-chain fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework |
Aliphatic acyclic compounds |
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External Descriptors |
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Physical Properties |
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State: |
Liquid |
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Charge: | -1 |
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Melting point: |
16.5 °C |
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Experimental Properties: |
Property | Value | Reference |
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Melting Point | 16.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.789 mg/mL | Not Available | LogP | 3.05 | HANSCH,C ET AL. (1995) |
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Predicted Properties |
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Biological Properties |
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Cellular Locations: |
Not Available |
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Reactions: | |
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Pathways: |
- Beta Oxidation of Very Long Chain Fatty Acids pae01040
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Spectra |
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Spectra: |
Spectrum Type | Description | Splash Key | |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) | splash10-0159-0910000000-e609d5de69ede6fbcde0 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (1 TMS) | splash10-0gb9-1920000000-1dc6ed976e003f99e23d | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS | Not Available |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated) | splash10-0006-0900000000-bb237630bedcee6145d1 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated) | splash10-0006-2900000000-98284f50a271878c8481 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated) | splash10-0006-5900000000-209fbbacd4996b9a770d | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive | splash10-03kc-9000000000-74cfce03769b41313952 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative | splash10-0006-0900000000-e2c4dff10393086340f7 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative | splash10-0006-1900000000-bbde8564b4e5543a636a | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available |
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MS | Mass Spectrum (Electron Ionization) | splash10-03kc-9000000000-8c7db9a9d75b2cc1bd1c | View in MoNA |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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1D NMR | 1H NMR Spectrum | Not Available |
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1D NMR | 13C NMR Spectrum | Not Available |
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2D NMR | [1H,13C] 2D NMR Spectrum | Not Available |
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References |
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References: |
- Han J, Farmer SR, Kirkland JL, Corkey BE, Yoon R, Pirtskhalava T, Ido Y, Guo W (2002)Octanoate attenuates adipogenesis in 3T3-L1 preadipocytes. The Journal of nutrition 132, Pubmed: 11983812
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Synthesis Reference: |
Caprylic acid. Jpn. Kokai Tokkyo Koho (1983), 4 pp. |
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Material Safety Data Sheet (MSDS) |
Download (PDF) |
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Links |
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External Links: |
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