Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:23:41 UTC |
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Update Date | 2016-11-09 01:17:48 UTC |
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Accession Number | CHEM023958 |
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Identification |
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Common Name | Delphinidin 3-glucoside 5-(6''-malonylglucoside) |
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Class | Small Molecule |
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Description | Delphinidin 3-glucoside 5-(6''-malonylglucoside) is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Delphinidin 3-glucoside 5-(6''-malonylglucoside) is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Delphinidin 3-glucoside 5-(6''-malonylglucoside) can be found in chicory, which makes delphinidin 3-glucoside 5-(6''-malonylglucoside) a potential biomarker for the consumption of this food product. |
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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 | Not Available |
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Chemical Formula | C30H33O20 |
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Average Molecular Mass | 713.571 g/mol |
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Monoisotopic Mass | 713.157 g/mol |
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CAS Registry Number | 221350-33-0 |
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IUPAC Name | 5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium |
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Traditional Name | 5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium |
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SMILES | OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)30(49-17)48-16-5-11-14(46-28(16)9-1-12(33)21(38)13(34)2-9)3-10(32)4-15(11)47-29-27(44)25(42)23(40)18(50-29)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1 |
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InChI Key | SQHCKWQREIIDPL-YEQKKNNOSA-O |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-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 | Anthocyanidin-5-O-glycosides |
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Alternative Parents | |
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Substituents | - Anthocyanidin-5-o-glycoside
- Anthocyanidin-3-o-glycoside
- Flavonoid-3-o-glycoside
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Anthocyanidin
- Phenolic glycoside
- Glycosyl compound
- O-glycosyl compound
- 1-benzopyran
- Benzopyran
- Pyrogallol derivative
- Benzenetriol
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- 1,3-dicarbonyl compound
- Dicarboxylic acid or derivatives
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Heteroaromatic compound
- Secondary alcohol
- Carboxylic acid ester
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Polyol
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Organic cation
- 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 | splash10-03xr-1100000900-48c6dd68853c9b2157f4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014j-2400009800-33df2c349f86fc913cb8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dm-9801001100-8d164ff0fce4628a3118 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-3300000900-c20a20187ea93d42989e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08fr-9500001400-daacf38f6a9361c03681 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0k96-9400000000-e9828ce05c26bc195878 | 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 | FDB001723 |
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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 | 11972329 |
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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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