Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 02:28:59 UTC |
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Update Date | 2016-11-09 01:19:13 UTC |
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Accession Number | CHEM031212 |
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Identification |
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Common Name | 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide |
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Class | Small Molecule |
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Description | 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide is found in green vegetables. 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide is isolated from spinach (Spinacia oleracea). |
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Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
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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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3,4,5-Trihydroxy-6-(2-hydroxy-4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylate | Generator |
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Chemical Formula | C23H20O14 |
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Average Molecular Mass | 520.397 g/mol |
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Monoisotopic Mass | 520.085 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 3,4,5-trihydroxy-6-(2-hydroxy-4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid |
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Traditional Name | 3,4,5-trihydroxy-6-(2-hydroxy-4-{9-hydroxy-7-methoxy-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid |
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SMILES | COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1 |
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InChI Identifier | InChI=1S/C23H20O14/c1-32-20-14(26)12-10(5-11-19(13(12)25)34-6-33-11)35-18(20)7-2-3-9(8(24)4-7)36-23-17(29)15(27)16(28)21(37-23)22(30)31/h2-5,15-17,21,23-25,27-29H,6H2,1H3,(H,30,31) |
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InChI Key | CHIQYVBCRPLTQS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavonoid glycosides |
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Direct Parent | Flavonoid O-glucuronides |
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Alternative Parents | |
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Substituents | - Flavonoid-4p-o-glucuronide
- 3-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- 3-methoxychromone
- Glucuronic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- Benzodioxole
- Phenol ether
- Phenoxy compound
- Pyranone
- Alkyl aryl ether
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-hydroxy acid
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Oxane
- Hydroxy acid
- Monosaccharide
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Acetal
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- Carboxylic acid
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zi3-9203720000-2cfa81aa904b5979ce30 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-0002-9120238000-5b491e2cc6548298a84d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fdk-0109180000-dcf25c0a4e7c10c6b220 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0109000000-7e1b4eaa9f87fa7c7d30 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052b-2849000000-284c9166b308341f8d75 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014l-1206490000-66d2a039fa6bc1e3c87d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002f-1009210000-c61c61c83af89bc6f9d3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002f-3429000000-a8bd7c379bc05d16798d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000090000-e55b725eb10db06eb585 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0310090000-ab950df5b6b3e004d2ce | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014j-1934110000-18bbc639100c4cf0dfd3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000090000-ebdd5bc506f965b72257 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000090000-2418b82bfd53e55b44ea | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00si-2911030000-f33ff8a976b95394e58c | 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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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0037757 |
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FooDB ID | FDB016897 |
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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 | 169267 |
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PubChem Compound ID | 74978486 |
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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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