Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 02:54:24 UTC |
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Update Date | 2016-10-28 10:02:36 UTC |
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Accession Number | CHEM021067 |
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Identification |
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Common Name | Hesperidin methyl chalcone |
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Class | Small Molecule |
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Description | |
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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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Hesperidin methyl chalone | MeSH | Hesperidine methylchalcone | MeSH | Hesperidin methylchalcone | MeSH |
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Chemical Formula | C29H36O15 |
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Average Molecular Mass | 624.592 g/mol |
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Monoisotopic Mass | 624.205 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one |
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Traditional Name | (2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one |
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SMILES | [H]\C(=C(\[H])C1=CC(O)=C(OC)C=C1)C(=O)C1=C(O)C=C(O[C@]2([H])O[C@]([H])(CO[C@]3([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1OC |
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InChI Identifier | InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 |
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InChI Key | FDHNLHLOJLLXDH-JIYHLSBYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. |
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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-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid o-glycoside
- 2'-hydroxychalcone
- Linear 1,3-diarylpropanoid
- Cinnamylphenol
- Phenolic glycoside
- Hydroxycinnamic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Methoxyphenol
- Phenol ether
- Anisole
- Aryl ketone
- Styrene
- Phenoxy compound
- Methoxybenzene
- Benzoyl
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Oxane
- Benzenoid
- Monocyclic benzene moiety
- Acryloyl-group
- Enone
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Secondary alcohol
- Ketone
- Ether
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-066s-0239318000-f2a793b85c663187aea6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014j-0559100000-a5be5348e973ae7074cb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014j-1926000000-7cc3db8f667f99282693 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00xs-4545409000-3657eca389d9c2e90b1f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kb-3957203000-d35ed4f29ba71c3255d8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014j-3497000000-12a1df9aa0597ca02f8b | 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 | Not Available |
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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 | 6436550 |
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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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