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Record Information |
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Version | 4.0 |
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Status | Detected but not Quantified |
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Creation Date | 2014-10-08 15:56:33 UTC |
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Update Date | 2019-02-11 23:59:54 UTC |
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HMDB ID | HMDB0061883 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Caproate (6:0) |
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Description | Caproate (6:0) 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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Structure | |
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Synonyms | Value | Source |
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1-Hexanoic acid | ChEBI | 1-Pentanecarboxylic acid | ChEBI | 6:0 | ChEBI | Butylacetic acid | ChEBI | C6:0 | ChEBI | Capronic acid | ChEBI | CH3-[CH2]4-COOH | ChEBI | Hexanoate | ChEBI | Hexoic acid | ChEBI | Hexylic acid | ChEBI | N-Caproic acid | ChEBI | N-Hexanoic acid | ChEBI | N-Hexoic acid | ChEBI | N-Hexylic acid | ChEBI | Pentanecarboxylic acid | ChEBI | Pentiformic acid | ChEBI | Pentylformic acid | ChEBI | 1-Hexanoate | Generator | Caproate | Generator | 1-Pentanecarboxylate | Generator | Butylacetate | Generator | Capronate | Generator | Hexanoic acid | Generator | Hexoate | Generator | Hexylate | Generator | N-Caproate | Generator | N-Hexanoate | Generator | N-Hexoate | Generator | N-Hexylate | Generator | Pentanecarboxylate | Generator | Pentiformate | Generator | Pentylformate | Generator | Hexanoic acid, calcium salt | MeSH | Hexanoic acid, sodium salt, 1-(11)C-labeled | MeSH | Hexanoic acid, nickel (2+) salt | MeSH | Hexanoic acid, sodium salt | MeSH | Bismuth(III)hexanoate | MeSH | Hexanoic acid, copper (2+) salt | MeSH | Hexanoic acid, manganese (2+) salt | MeSH | Bi(ohex)3 | MeSH | Hexanoic acid, barium salt | MeSH | Hexanoic acid, potassium salt | MeSH | Hexanoic acid, rhodium (2+) salt | MeSH | FA(6:0) | HMDB |
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Chemical Formula | C6H12O2 |
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Average Molecular Weight | 116.1583 |
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Monoisotopic Molecular Weight | 116.083729628 |
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IUPAC Name | hexanoic acid |
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Traditional Name | hexanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC(O)=O |
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InChI Identifier | InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) |
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InChI Key | FUZZWVXGSFPDMH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | This compound 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
- 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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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Biological role: |
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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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Spectra | Spectrum Type | Description | Splash Key | |
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GC-MS | GC-MS Spectrum - GC-MS (1 TMS) | splash10-00yi-3900000000-8d7942410dfae70c7c9d | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-03di-9000000000-f4bf00b677d90d54ba69 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (Non-derivatized) | splash10-00yi-3900000000-8d7942410dfae70c7c9d | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-9ee618fa3c0bd9d56748 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00fr-9200000000-be939d8c0455d1af93a6 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated) | splash10-014i-0900000000-ba8c7078846c268d61a6 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated) | splash10-03di-0900000000-151d5971be58b6799d2e | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated) | splash10-02t9-1900000000-36096ef7dfebaa193910 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive | splash10-03di-9000000000-f4bf00b677d90d54ba69 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative | splash10-014i-0900000000-f5b00c5e9d90d801ab16 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative | splash10-014i-0900000000-5013166dd3b692762812 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative | splash10-014i-5900000000-52b3e7f8b01498621772 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative | splash10-0006-9000000000-e3af905666760ff49069 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-014i-0900000000-f5b00c5e9d90d801ab16 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-014i-0900000000-5013166dd3b692762812 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-014i-5900000000-52b3e7f8b01498621772 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-0006-9000000000-e3af905666760ff49069 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-IT , negative | splash10-01b9-6900000000-763e9a8e0f15e13fae3c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-9700000000-5489131065e0934751a7 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fs-9100000000-68f7c2883fb339578ace | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-8e5e925d60baa2f176c2 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-2900000000-e877f22e42e8323f59e3 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01b9-9800000000-b5d583466919719819a1 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9000000000-791ecce51d7cdde8f0f5 | View in MoNA |
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MS | Mass Spectrum (Electron Ionization) | splash10-03di-9000000000-fe3fab44832ddab1082e | View in MoNA |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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2D NMR | [1H,13C] 2D NMR Spectrum | Not Available | View in JSpectraViewer |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Feces | Detected but not Quantified | | Infant (0-1 year old) | Not Specified | Normal | | details | Feces | Detected but not Quantified | | Infant (0-1 year old) | Not Specified | Normal | | details | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Normal | | details | Feces | Detected but not Quantified | | Infant (0-1 year old) | Not Available | Normal | | details |
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Abnormal Concentrations |
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Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Colorectal Cancer | | details | Feces | Detected but not Quantified | | Adult (>18 years old) | Both | Colorectal Cancer | | details |
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Associated Disorders and Diseases |
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Disease References | Colorectal cancer |
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- Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
- Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
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Associated OMIM IDs | |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB013897 |
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KNApSAcK ID | C00001218 |
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Chemspider ID | 8552 |
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KEGG Compound ID | C01585 |
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BioCyc ID | HEXANOATE |
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BiGG ID | Not Available |
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Wikipedia Link | Hexanoic_acid |
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METLIN ID | 5520 |
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PubChem Compound | 8892 |
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PDB ID | 6NA |
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ChEBI ID | 30776 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- 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. [PubMed:16902246 ]
- 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. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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