Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:43 UTC |
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Update date | 2019-11-26 03:16:10 UTC |
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Primary ID | FDB018450 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside |
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Description | 3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on 3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside. |
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CAS Number | 617-45-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C13H18O7 |
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IUPAC name | 2-[(3-hydroxyhepta-4,6-diyn-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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InChI Identifier | InChI=1S/C13H18O7/c1-2-3-4-8(15)5-6-19-13-12(18)11(17)10(16)9(7-14)20-13/h1,8-18H,5-7H2 |
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InChI Key | JCEVIZQLLKDJRQ-UHFFFAOYSA-N |
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Isomeric SMILES | OCC1OC(OCCC(O)C#CC#C)C(O)C(O)C1O |
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Average Molecular Weight | 286.2778 |
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Monoisotopic Molecular Weight | 286.10525293 |
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Classification |
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Description | Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
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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 acyl glycosides |
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Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
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Alternative Parents | |
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Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Acetylide
- Polyol
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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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 | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 | 3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-016r-7970000000-6dde921ebce9e40f3e15 | Spectrum | Predicted GC-MS | 3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-2301249000-a3bc58f43e8ac6644d75 | Spectrum | Predicted GC-MS | 3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside, 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-1490000000-9b3458887693c819440c | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-3910000000-98d0082bc0f2ea172617 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6v-9710000000-a413b8b7b3d2871d0384 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-4690000000-4c5ddcd012d3ae0dd878 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03mi-6920000000-f1864525dd1f3ed0171e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0596-9300000000-fb4cee71575e3fe98df0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-5980000000-d278670d5dbedfe9bdb2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9610000000-de58b764c1aa5081ec5e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kbp-9400000000-8058ed95c83a899d93dd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kr-0590000000-4cbb52b773c7aa4d3bc2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ab9-7920000000-0972425b277bbf18def8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05di-9200000000-3b93062cf6b83cfeddff | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | HMDB38964 |
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CRC / DFC (Dictionary of Food Compounds) ID | LKS80-Q:LKS82-S |
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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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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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