Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:26:57 UTC |
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Update Date | 2016-11-09 01:17:49 UTC |
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Accession Number | CHEM024034 |
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Identification |
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Common Name | Cichorioside K |
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Class | Small Molecule |
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Description | Cichorioside k is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cichorioside k can be found in endive, which makes cichorioside k a potential biomarker for the consumption of this food product. |
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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 | Not Available |
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Chemical Formula | C21H26O10 |
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Average Molecular Mass | 438.425 g/mol |
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Monoisotopic Mass | 438.153 g/mol |
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CAS Registry Number | 1086489-87-3 |
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IUPAC Name | (1R,8S,9S,13S)-8-(hydroxymethyl)-12-methylidene-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,14-dioxatetracyclo[6.5.1.0¹,⁵.0⁹,¹³]tetradeca-4,6-dien-3-one |
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Traditional Name | (1R,8S,9S,13S)-8-(hydroxymethyl)-12-methylidene-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,14-dioxatetracyclo[6.5.1.0¹,⁵.0⁹,¹³]tetradeca-4,6-dien-3-one |
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SMILES | [H][C@]12CCC(=C)[C@@]1([H])[C@@]13OC(=O)C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C1C=C[C@]2(CO)O3 |
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InChI Identifier | InChI=1S/C21H26O10/c1-9-2-3-12-14(9)21-11(4-5-20(12,8-23)31-21)10(18(27)30-21)7-28-19-17(26)16(25)15(24)13(6-22)29-19/h4-5,12-17,19,22-26H,1-3,6-8H2/t12-,13+,14+,15+,16-,17+,19+,20+,21+/m0/s1 |
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InChI Key | SNIHMWOCIZLGDD-YTPJEGOPSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | O-glycosyl compounds |
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Alternative Parents | |
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Substituents | - Hexose monosaccharide
- O-glycosyl compound
- Furopyran
- Ketal
- 2-furanone
- Monosaccharide
- Oxane
- Pyran
- Dihydrofuran
- Furan
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Polyol
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Primary alcohol
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-059i-3470900000-ed295de1aeb575ece51b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-3490100000-786e7d466aa86a1b5810 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pe9-9130000000-90954fb5be584e9954fe | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-1755900000-fe0d92fa2cc7e1390795 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08i9-3970300000-a0701ee8d82504a57976 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-054o-9360000000-740d040a97f2df891945 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0100900000-8a923d75c96a335adecd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0573-4191200000-57b0c77691f5c2a4dc54 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9240000000-595905bf8b6891122a8d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000900000-3f41edfd8c5f64b83557 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-1191300000-a7dc269f7c6073ad0227 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000j-9282300000-427b2d15911ca23daec1 | 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 | Not Available |
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FooDB ID | FDB001803 |
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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 | Not Available |
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PubChem Compound ID | Not Available |
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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 | Not Available |
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