| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-25 21:26:44 UTC |
|---|
| Update Date | 2016-11-09 01:17:49 UTC |
|---|
| Accession Number | CHEM024027 |
|---|
| Identification |
|---|
| Common Name | Cichorioside C |
|---|
| Class | Small Molecule |
|---|
| Description | Cichorioside c is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cichorioside c can be found in chicory and endive, which makes cichorioside c a potential biomarker for the consumption of these food products. |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C21H32O9 |
|---|
| Average Molecular Mass | 428.473 g/mol |
|---|
| Monoisotopic Mass | 428.205 g/mol |
|---|
| CAS Registry Number | 117013-50-0 |
|---|
| IUPAC Name | 4-hydroxy-3,6,10-trimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one |
|---|
| Traditional Name | 4-hydroxy-3,6,10-trimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one |
|---|
| SMILES | CC1C2C(OC1=O)C=C(C)C(C\C=C(C)/CC2O)OC1OC(CO)C(O)C(O)C1O |
|---|
| InChI Identifier | InChI=1S/C21H32O9/c1-9-4-5-13(29-21-19(26)18(25)17(24)15(8-22)30-21)10(2)7-14-16(12(23)6-9)11(3)20(27)28-14/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4-,10-7- |
|---|
| InChI Key | JSOWYWSOJSNXRV-APXACOEDSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Terpene lactones |
|---|
| Direct Parent | Germacranolides and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Germacranolide
- Terpene glycoside
- Germacrane sesquiterpenoid
- Sesquiterpenoid
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Gamma butyrolactone
- Oxane
- Monosaccharide
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Acetal
- Polyol
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-02bb-0191500000-d33a94d2ed70c7627b95 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0591000000-b49a00a51045782d05e8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kb-4490000000-633ef65d44719f0d15b5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1283900000-68e5a21607c6ed914abb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-1191100000-5513937d46072450e768 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0avi-2090000000-fdce83e36e3c771e5433 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | FDB001796 |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | Not Available |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
