Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2005-11-16 15:48:42 UTC |
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Update Date | 2022-03-07 02:49:07 UTC |
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HMDB ID | HMDB0000910 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Tridecanoic acid |
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Description | Tridecanoic acid, also known as N-tridecanoate or C13:0, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Tridecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Tridecanoic acid is a potentially toxic compound. |
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Structure | InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15) |
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Synonyms | Value | Source |
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C13:0 | ChEBI | N-TRIDECANOIC ACID | ChEBI | N-Tridecoic acid | ChEBI | Tridecylic acid | ChEBI | N-TRIDECANOate | Generator | N-Tridecoate | Generator | Tridecylate | Generator | Tridecanoate | Generator | (S)-2-Aminotridecanoate | HMDB | (S)-2-Aminotridecanoic acid | HMDB | 2S-Amino-tridecanoate | HMDB | 2S-Amino-tridecanoic acid | HMDB |
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Chemical Formula | C13H26O2 |
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Average Molecular Weight | 214.3443 |
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Monoisotopic Molecular Weight | 214.193280076 |
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IUPAC Name | tridecanoic acid |
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Traditional Name | tridecanoic acid |
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CAS Registry Number | 638-53-9 |
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SMILES | CCCCCCCCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15) |
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InChI Key | SZHOJFHSIKHZHA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 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 | Long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Long-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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Physiological effect | |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 44.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.033 mg/mL | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Experimental Collision Cross Sections |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Tridecanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9600000000-47009efe1dab396cbc36 | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tridecanoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-00dr-9320000000-c990904bdc703efca5ea | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tridecanoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tridecanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-06 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-06xx-9100000000-dce7696cc73940fd1569 | 2014-09-20 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Tridecanoic acid Quattro_QQQ 10V, N/A-QTOF (Annotated) | splash10-03di-0090000000-34313db5ab452c3545d3 | 2012-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Tridecanoic acid Quattro_QQQ 25V, N/A-QTOF (Annotated) | splash10-03di-2190000000-d5ccc1a294cbb115ed4f | 2012-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Tridecanoic acid ESI-TOF , Negative-QTOF | splash10-03di-0090000000-2dadd8baad50427686a7 | 2017-09-12 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Tridecanoic acid ESI-TOF 20V, Negative-QTOF | splash10-03di-0090000000-48504f2b1093306b191c | 2017-09-12 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Tridecanoic acid ESI-TOF 10V, Negative-QTOF | splash10-03di-0090000000-f329a7c76bcecedf8a57 | 2017-09-12 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Tridecanoic acid LC-ESI-TOF , negative-QTOF | splash10-03di-0090000000-48504f2b1093306b191c | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Tridecanoic acid LC-ESI-TOF , negative-QTOF | splash10-03di-0090000000-f329a7c76bcecedf8a57 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Tridecanoic acid 20V, Negative-QTOF | splash10-03di-0090000000-0c52e593d10a1a4101ef | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Tridecanoic acid 10V, Negative-QTOF | splash10-03di-0090000000-77f098208b1026f63123 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Tridecanoic acid 20V, Positive-QTOF | splash10-03di-0090000000-9eff77504c828cb1628c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Tridecanoic acid 10V, Positive-QTOF | splash10-03di-0090000000-89bc5ec0a174509882b6 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Tridecanoic acid 20V, Positive-QTOF | splash10-05gm-9000000000-90d1b4c8086b81c7f988 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Tridecanoic acid 30V, Negative-QTOF | splash10-03di-0090000000-bd44aebb2379f35e276a | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Tridecanoic acid 40V, Positive-QTOF | splash10-016r-9600000000-96a0c1cb6b605846ccef | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Tridecanoic acid 10V, Positive-QTOF | splash10-0a4r-9420000000-075a501bfd12df49789c | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tridecanoic acid 10V, Positive-QTOF | splash10-014j-0960000000-4c8ede31869f6223161b | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tridecanoic acid 20V, Positive-QTOF | splash10-014i-4910000000-d8d01123684b53906754 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tridecanoic acid 40V, Positive-QTOF | splash10-052f-9200000000-470003058e2f30f37670 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tridecanoic acid 10V, Negative-QTOF | splash10-03di-0290000000-5d682055384bb90ab305 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tridecanoic acid 20V, Negative-QTOF | splash10-03xr-2790000000-eb8e86c4799f627b328a | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tridecanoic acid 40V, Negative-QTOF | splash10-0a4i-9400000000-0c489558a9d75d20eca0 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tridecanoic acid 10V, Positive-QTOF | splash10-06dr-9210000000-f3b9b99e0fb3221d0dae | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tridecanoic acid 20V, Positive-QTOF | splash10-0avi-9000000000-a2ccb957414b84728860 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tridecanoic acid 40V, Positive-QTOF | splash10-0a4l-9000000000-af51c070c0adf27ab0c2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tridecanoic acid 10V, Negative-QTOF | splash10-03di-0190000000-b5b304c46715ac3dfb8b | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Experimental 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | 2012-12-04 | Wishart Lab | View Spectrum | Experimental 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | 2012-12-05 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Extracellular
- Membrane (predicted from logP)
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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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Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Specified | Normal | | details | Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Iron deficiency | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Ulcerative colitis | | details |
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Associated Disorders and Diseases |
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Disease References | Iron deficiency |
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- Lee T, Clavel T, Smirnov K, Schmidt A, Lagkouvardos I, Walker A, Lucio M, Michalke B, Schmitt-Kopplin P, Fedorak R, Haller D: Oral versus intravenous iron replacement therapy distinctly alters the gut microbiota and metabolome in patients with IBD. Gut. 2017 May;66(5):863-871. doi: 10.1136/gutjnl-2015-309940. Epub 2016 Feb 4. [PubMed:26848182 ]
| Ulcerative colitis |
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- Lee T, Clavel T, Smirnov K, Schmidt A, Lagkouvardos I, Walker A, Lucio M, Michalke B, Schmitt-Kopplin P, Fedorak R, Haller D: Oral versus intravenous iron replacement therapy distinctly alters the gut microbiota and metabolome in patients with IBD. Gut. 2017 May;66(5):863-871. doi: 10.1136/gutjnl-2015-309940. Epub 2016 Feb 4. [PubMed:26848182 ]
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | DB02448 |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB010409 |
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KNApSAcK ID | C00007422 |
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Chemspider ID | 12013 |
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KEGG Compound ID | C17076 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Tridecylic acid |
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METLIN ID | 5866 |
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PubChem Compound | 12530 |
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PDB ID | Not Available |
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ChEBI ID | 45919 |
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Food Biomarker Ontology | Not Available |
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VMH ID | M03051 |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Kehoe, Lawrence J.; Schell, Raymond A. n-Heptanoic and n-tridecanoic acids from olefins, carbon monoxide and water. Ger. Offen. (1970), 17 pp. |
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Material Safety Data Sheet (MSDS) | Download (PDF) |
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General References | - Lee SH, Nam SY, Chung BC: Altered profile of endogenous steroids in the urine of patients with prolactinoma. Clin Biochem. 1998 Oct;31(7):529-35. [PubMed:9812172 ]
- Alcorn SM, Orum TV, Steigerwalt AG, Foster JL, Fogleman JC, Brenner DJ: Taxonomy and pathogenicity of Erwinia cacticida sp. nov. Int J Syst Bacteriol. 1991 Apr;41(2):197-212. [PubMed:1854634 ]
- Goldschmidt JC Jr, Panos C: Teichoic acids of Streptococcus agalactiae: chemistry, cytotoxicity, and effect on bacterial adherence to human cells in tissue culture. Infect Immun. 1984 Feb;43(2):670-7. [PubMed:6363297 ]
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