Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 03:09:15 UTC |
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Update Date | 2016-11-09 01:19:24 UTC |
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Accession Number | CHEM032118 |
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Identification |
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Common Name | Cosmosiin galacturonide |
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Class | Small Molecule |
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Description | Not Available |
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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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(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylate | Generator |
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Chemical Formula | C27H28O16 |
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Average Molecular Mass | 608.502 g/mol |
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Monoisotopic Mass | 608.138 g/mol |
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CAS Registry Number | 126254-76-0 |
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IUPAC Name | (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid |
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Traditional Name | (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid |
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SMILES | O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@@H]1O |
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InChI Identifier | InChI=1S/C27H28O16/c28-10-3-1-9(2-4-10)14-7-13(30)17-12(29)5-11(6-15(17)41-14)40-27-23(36)19(32)18(31)16(42-27)8-39-26-22(35)20(33)21(34)24(43-26)25(37)38/h1-7,16,18-24,26-29,31-36H,8H2,(H,37,38)/t16-,18-,19+,20+,21-,22-,23-,24+,26-,27-/m1/s1 |
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InChI Key | ADUXEKGZLYFWEG-PUJVNBGESA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. |
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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-7-O-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-3-o-glycoside
- Flavonoid-7-o-glycoside
- 3p-methoxyflavonoid-skeleton
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Hydroxyflavonoid
- Flavone
- Phenolic glycoside
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- Methoxyphenol
- Methoxybenzene
- Phenol ether
- Anisole
- Phenoxy compound
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Phenol
- Oxane
- Pyran
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Polyol
- Acetal
- Organoheterocyclic compound
- Ether
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dl-0190162000-1484abf718630af2e3e7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0190100000-010d252b8bc46ed2d9fe | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-0290000000-aa87c268e4b9c1a325a6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-066r-3691366000-bd6429d5e0e96e55d998 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-2590020000-dda67283000ab9971a04 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-2390000000-cf17a1af6a2c0c85a3eb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05fr-0090004000-33523e86035f70589b55 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00f0-0090901000-6c3616754d5335b91747 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-0090000000-60b322ff74af8a765580 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000109000-9947bcb5d33853c796b4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0api-0050709000-7373df2f085559191caa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0090001000-dae41b11a12fdc1d1e75 | 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 | HMDB0303687 |
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FooDB ID | FDB018191 |
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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 | 59696825 |
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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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