Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 03:14:26 UTC |
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Update Date | 2016-11-09 01:19:25 UTC |
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Accession Number | CHEM032237 |
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Identification |
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Common Name | Castamollissin |
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Class | Small Molecule |
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Description | Castamollissin is found in nuts. Castamollissin is isolated from the leaves of Castanea mollissima (Chinese chestnut). |
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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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[6-(5-Formyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid | HMDB |
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Chemical Formula | C20H20O13 |
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Average Molecular Mass | 468.365 g/mol |
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Monoisotopic Mass | 468.090 g/mol |
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CAS Registry Number | 115355-99-2 |
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IUPAC Name | [6-(5-formyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
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Traditional Name | [6-(5-formyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
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SMILES | OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C(O)C1O |
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InChI Identifier | InChI=1S/C20H20O13/c21-5-7-1-9(22)15(26)12(2-7)32-20-18(29)17(28)16(27)13(33-20)6-31-19(30)8-3-10(23)14(25)11(24)4-8/h1-5,13,16-18,20,22-29H,6H2 |
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InChI Key | SVCSAQHJACEOFN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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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 | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- Galloyl ester
- Gallic acid or derivatives
- O-glycosyl compound
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Benzoate ester
- Pyrogallol derivative
- Hydroxybenzaldehyde
- Benzenetriol
- Benzoic acid or derivatives
- Benzoyl
- Catechol
- Benzaldehyde
- Phenoxy compound
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Aryl-aldehyde
- Phenol
- Monosaccharide
- Oxane
- Benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Aldehyde
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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 | splash10-0udi-2691200000-d60c00da2e37c9aa3b71 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-00w9-4372509000-d175c9b3b78b9a42c632 | 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 | splash10-0uxr-0931700000-02f10033f1e4f1edafaa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zg0-0910100000-2f5da85c043cb4dfe8d5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zi0-1900000000-916baa210bcff9eef434 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0921500000-280cb2f95e995e9835c8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gdi-0910000000-d3fc5ee6a4740d312a63 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uxr-1900000000-8396a1a98e5741d607d0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0400900000-4dc2557c02cfb72ec778 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udr-0910100000-d1d37dce1faaeccce9bb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fvi-2902000000-055726120133eac20418 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uy0-0900600000-79bda330ca1fa52ea1a5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0k9j-0922300000-1b1da7c9a01f397d0db3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-1910100000-13fb05ebeda0b36273f4 | 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 | HMDB0038888 |
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FooDB ID | FDB018347 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00054068 |
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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 | 14057201 |
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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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