Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:46 UTC |
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Update date | 2019-11-26 03:14:01 UTC |
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Primary ID | FDB016980 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | xi-8-Hydroxyhexadecanedioic acid |
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Description | Constituent of various plant cutins including Indian wood apple (Limonia acidissima) and tomato. xi-8-Hydroxyhexadecanedioic acid is found in fruits and garden tomato. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | Not Available |
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Chemical Formula | C16H30O5 |
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IUPAC name | |
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InChI Identifier | InChI=1S/C16H30O5/c17-14(11-7-4-5-9-13-16(20)21)10-6-2-1-3-8-12-15(18)19/h14,17H,1-13H2,(H,18,19)(H,20,21) |
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InChI Key | GZQVGXLMHGPBET-UHFFFAOYSA-N |
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Isomeric SMILES | OC(CCCCCCCC(O)=O)CCCCCCC(O)=O |
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Average Molecular Weight | 302.4064 |
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Monoisotopic Molecular Weight | 302.20932407 |
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Classification |
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Classification | Not classified |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 63.55%; H 10.00%; O 26.45% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | xi-8-Hydroxyhexadecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002f-1790000000-b89b00078d51a13395cc | Spectrum | Predicted GC-MS | xi-8-Hydroxyhexadecanedioic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fb9-5309320000-514840ec8246b1a5260c | Spectrum | Predicted GC-MS | xi-8-Hydroxyhexadecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | xi-8-Hydroxyhexadecanedioic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kr-0091000000-f5a286539843964cb9d0 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0290000000-137d01ff4393e607cab8 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000t-7960000000-3be1c224b6d2a682531d | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0069000000-cb2627432cee11e6a205 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pc9-1193000000-456fb4bd3466fd20302f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9440000000-c6f2009a600c77a7051f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0191000000-3d6b4f2dc26b2adbf0c4 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-0490000000-5dde8f6f333560416ac2 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9620000000-7d4fdc452f9dd031a6dc | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ue9-0089000000-854ac4fd55ba0fa6a174 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0kar-1092000000-e3b10fc48849d93bf599 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0536-5790000000-17f4343d71ae7e248c61 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 17220725 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 16061042 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB37831 |
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CRC / DFC (Dictionary of Food Compounds) ID | DOC40-U:KVR10-E |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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