Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 04:37:09 UTC |
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Update Date | 2016-11-09 01:21:03 UTC |
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Accession Number | CHEM034037 |
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Identification |
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Common Name | Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside |
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Class | Small Molecule |
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Description | Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside is found in root vegetables. Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside is a constituent of Helianthus tuberosus (Jerusalem artichoke). |
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Contaminant Sources | |
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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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Methyl (R)-9-hydroxy-10-undecene-5,7-diynoic acid glucoside | Generator | Methyl 9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}undec-10-en-5,7-diynoic acid | Generator |
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Chemical Formula | C18H24O8 |
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Average Molecular Mass | 368.378 g/mol |
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Monoisotopic Mass | 368.147 g/mol |
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CAS Registry Number | 152141-44-1 |
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IUPAC Name | methyl 9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}undec-10-en-5,7-diynoate |
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Traditional Name | methyl 9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}undec-10-en-5,7-diynoate |
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SMILES | COC(=O)CCCC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C |
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InChI Identifier | InChI=1S/C18H24O8/c1-3-12(9-7-5-4-6-8-10-14(20)24-2)25-18-17(23)16(22)15(21)13(11-19)26-18/h3,12-13,15-19,21-23H,1,6,8,10-11H2,2H3 |
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InChI Key | XCRGUWJZEOHKGC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- Fatty acid ester
- Sugar acid
- Fatty acid methyl ester
- Oxane
- Monosaccharide
- Methyl ester
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Carboxylic acid derivative
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Acetal
- Primary alcohol
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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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 | splash10-0udr-5926000000-ec15a6e24d00f38bf492 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive | splash10-0006-3500149000-576339cf47326e27e381 | 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 | splash10-0pvr-0549000000-d05255ef1c8e557343d1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-1930000000-dd99e37afeda00228e32 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0532-4910000000-dedea77df56c45408aa7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-066r-0349000000-41272dc10a56216375a0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ab9-2954000000-67d22b57117beddb50bf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-5940000000-c751fa56614982d9abaf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014r-0209000000-102e73bbde30e9972044 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-082l-4902000000-f8b374ca34d311ba9ab7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-4900000000-da35af9259646fc17519 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0avr-0900000000-785c3da3617d2d5f526f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gb9-0900000000-1a25ac5b21f2b41c4a6a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00or-2900000000-57436ac64cb12e53664c | 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 | Not Available |
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HMDB ID | HMDB0040895 |
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FooDB ID | FDB020731 |
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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 | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | 175740 |
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PubChem Compound ID | 131752976 |
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Kegg Compound ID | Not Available |
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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 | |
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