Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 23:01:49 UTC |
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Update Date | 2016-11-09 01:18:17 UTC |
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Accession Number | CHEM026509 |
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Identification |
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Common Name | Cyanidin 3,5-digalactoside |
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Class | Small Molecule |
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Description | Cyanidin 3,5-digalactoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3,5-digalactoside can be found in carrot and wild carrot, which makes cyanidin 3,5-digalactoside a potential biomarker for the consumption of these food products. |
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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 | C27H31O16 |
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Average Molecular Mass | 611.525 g/mol |
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Monoisotopic Mass | 611.161 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium |
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Traditional Name | 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium |
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SMILES | OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19+,20+,21+,22+,23-,24-,26-,27-/m1/s1 |
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InChI Key | RDFLLVCQYHQOBU-KRHPSDBHSA-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-3-o-glycoside
- Anthocyanidin-5-o-glycoside
- Flavonoid-3-o-glycoside
- Hydroxyflavonoid
- 7-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Anthocyanidin
- Phenolic glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- 1-benzopyran
- Benzopyran
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Oxane
- Monosaccharide
- Heteroaromatic compound
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Primary alcohol
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- 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 | splash10-03di-0100009000-b715f4da249bc24ca679 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06r6-2600089000-9918cc8163362e7fa600 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dm-6900130000-d067f93d7b9c9925623b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1200009000-8ba97a109b647725d1d3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08fr-5700019000-2dafd8cdc16bb9acf2b4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100200000-a1b33d50ed6fc0682daa | 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 | FDB007982 |
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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 | 5488735 |
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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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