| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 18:55:09 UTC |
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| Update Date | 2016-11-09 01:17:35 UTC |
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| Accession Number | CHEM022820 |
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| Identification |
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| Common Name | 5-Hydroxypentanoic acid |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - HMDB Contaminants - Feces
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 4-Oxy-butan-carbonsaeure | ChEBI | | 5-Hydroxy-pentansaeure | ChEBI | | 5-Hydroxy-valeriansaeure | ChEBI | | 5-Hydroxyvaleric acid | ChEBI | | delta-Hydroxypentanoic acid | ChEBI | | delta-Hydroxyvaleric acid | ChEBI | | Omega-hydroxypentanoic acid | ChEBI | | Omega-hydroxyvaleric acid | ChEBI | | 5-Hydroxyvalerate | Generator | | delta-Hydroxypentanoate | Generator | | Δ-hydroxypentanoate | Generator | | Δ-hydroxypentanoic acid | Generator | | delta-Hydroxyvalerate | Generator | | Δ-hydroxyvalerate | Generator | | Δ-hydroxyvaleric acid | Generator | | Omega-hydroxypentanoate | Generator | | Omega-hydroxyvalerate | Generator | | 5-Hydroxypentanoate | Generator |
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| Chemical Formula | C5H10O3 |
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| Average Molecular Mass | 118.131 g/mol |
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| Monoisotopic Mass | 118.063 g/mol |
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| CAS Registry Number | 13392-69-3 |
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| IUPAC Name | 5-hydroxypentanoic acid |
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| Traditional Name | 5-hydroxyvaleric acid |
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| SMILES | OCCCCC(O)=O |
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| InChI Identifier | InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8) |
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| InChI Key | PHOJOSOUIAQEDH-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. |
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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 | Hydroxy fatty acids |
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| Alternative Parents | |
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| Substituents | - Hydroxy fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-9fd28b02aa714666decf | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-00di-9800000000-f5d8342ea47dcdf1aeae | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uxr-4900000000-e1053b2041949e88cf80 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zgi-9400000000-274000edeb8ef9c924d6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-21ff10ab15b7f9d507dd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-6900000000-9a62253f954f30b17fe8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-9300000000-c774db6701a00bab5426 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9000000000-f03ca2c84c138c67e689 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001j-9000000000-ec83ea5033fb8a5e4d59 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-008a-9000000000-a1167b8da6b55dd73873 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06di-9000000000-43fb90fae8acba6cfb40 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0zir-9400000000-be8bb98f2087689ba604 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-0d7d25c5d545f433faeb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4j-9000000000-acbb91d4f3832e3058a8 | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB04781 |
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| HMDB ID | HMDB0061927 |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | 3-Hydroxypentanoic acid |
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| Chemspider ID | Not Available |
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| ChEBI ID | 45564 |
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| PubChem Compound ID | 25945 |
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| Kegg Compound ID | C02804 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | | 1. Matsumoto I, Kuhara T, Yoshino M: Metabolism of branched medium chain length fatty acid. II--beta-oxidation of sodium dipropylacetate in rats. Biomed Mass Spectrom. 1976 Oct;3(5):235-40. | | 2. Yamaki H, Yamaguchi M, Tsuruo T, Yamaguchi H: Mechanism of action of an antifungal antibiotic, RI-331, (S) 2-amino-4-oxo-5-hydroxypentanoic acid; kinetics of inactivation of homoserine dehydrogenase from Saccharomyces cerevisiae. J Antibiot (Tokyo). 1992 May;45(5):750-5. | | 3. Yamaki H, Yamaguchi M, Imamura H, Suzuki H, Nishimura T, Saito H, Yamaguchi H: The mechanism of antifungal action of (S)-2-amino-4-oxo-5-hydroxypentanoic acid, RI-331: the inhibition of homoserine dehydrogenase in Saccharomyces cerevisiae. Biochem Biophys Res Commun. 1990 Apr 30;168(2):837-43. | | 4. Yamaguchi M, Yamaki H, Shinoda T, Tago Y, Suzuki H, Nishimura T, Yamaguchi H: The mode of antifungal action of (S)2-amino-4-oxo-5-hydroxypentanoic acid, RI-331. J Antibiot (Tokyo). 1990 Apr;43(4):411-6. | | 5. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. | | 6. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. | | 7. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. | | 8. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. | | 9. van Duynhoven J, Vaughan EE, Jacobs DM, Kemperman RA, van Velzen EJ, Gross G, Roger LC, Possemiers S, Smilde AK, Dore J, Westerhuis JA, Van de Wiele T: Metabolic fate of polyphenols in the human superorganism. Proc Natl Acad Sci U S A. 2011 Mar 15;108 Suppl 1:4531-8. doi: 10.1073/pnas.1000098107. Epub 2010 Jun 25. | | 10. The lipid handbook with CD-ROM | | 11. Edward F. Kleinman, Robert L. Rosati, Jasjit S. Bindra, 'Renin inhibitors containing 5-amino-2,5-disubstituted-4-hydroxypentanoic acid residues.' U.S. Patent US4729985, issued August, 1984.: http://www.google.ca/patents/US4729985 | | 12. Edward F. Kleinman, Robert L. Rosati, Jasjit S. Bindra, 'Renin inhibitors containing 5-amino-2,5-disubstituted-4-hydroxypentanoic acid residues.' U.S. Patent US4948913, issued March, 1989.: http://www.google.ca/patents/US4948913 | | 13. Edward F. Kleinman, Robert L. Rosati, Jasjit S. Bindra, 'Renin inhibitors containing 5-amino-2,5-disubstituted-4-hydroxypentanoic acid residues.' U.S. Patent US4992562, issued August, 1984.: http://www.google.ca/patents/US4992562 |
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