Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:40:44 UTC |
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Updated at | 2021-08-12 19:52:11 UTC |
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NP-MRD ID | NP0002799 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-Hydroxyoctanoic acid |
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Provided By | BMRB |
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Description | (R)-2-Hydroxycaprylic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. It was first documented in 2000 (PMID: 11043786). Based on a literature review very few articles have been published on (R)-2-Hydroxycaprylic acid (PMID: 17984079). |
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Structure | InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1 |
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Synonyms | Value | Source |
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(R)-2-Hydroxycaprylate | Generator | (R)-2-Hydroxyoctanoate | HMDB | (R)-2-Hydroxyoctanoic acid | HMDB | (R)-a-Hydroxycaprylate | HMDB | (R)-a-Hydroxycaprylic acid | HMDB | (R)-alpha-Hydroxycaprylate | HMDB | (R)-alpha-Hydroxycaprylic acid | HMDB | 2-Hydroxy-D-octanoate | HMDB | 2-Hydroxy-D-octanoic acid | HMDB | 2-Hydroxy-delta-octanoate | HMDB | 2-Hydroxy-delta-octanoic acid | HMDB | D-2-Hydroxyoctanoate | HMDB | D-2-Hydroxyoctanoic acid | HMDB | delta-2-Hydroxyoctanoate | HMDB | delta-2-Hydroxyoctanoic acid | HMDB | 2R-Hydroxy-octanoate | Generator, HMDB |
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Chemical Formula | C8H16O3 |
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Average Mass | 160.2108 Da |
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Monoisotopic Mass | 160.10994 Da |
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IUPAC Name | (2R)-2-hydroxyoctanoic acid |
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Traditional Name | D-2-hydroxyoctanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC[C@@H](O)C(O)=O |
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InChI Identifier | InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1 |
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InChI Key | JKRDADVRIYVCCY-SSDOTTSWSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds 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 | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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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
- Hydroxy fatty acid
- Alpha-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxide
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- 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 | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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General References | - Ki KR, Lee J, Ha D, Kim JH: Configurational analysis of chiral acids as O-trifluoroacetylated (-)-menthyl esters by achiral dual-capillary column gas chromatography. J Chromatogr A. 2000 Sep 8;891(2):257-66. [PubMed:11043786 ]
- Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
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