Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:22:03 UTC |
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Update Date | 2016-11-09 01:17:48 UTC |
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Accession Number | CHEM023912 |
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Identification |
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Common Name | 5-Carboxypyranocyanidin 3-O-(6''-O-malonyl-beta-glucopyranoside) |
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Class | Small Molecule |
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Description | 5-carboxypyranocyanidin 3-o-(6''-o-malonyl-beta-glucopyranoside) is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. 5-carboxypyranocyanidin 3-o-(6''-o-malonyl-beta-glucopyranoside) is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 5-carboxypyranocyanidin 3-o-(6''-o-malonyl-beta-glucopyranoside) can be found in garden onion, which makes 5-carboxypyranocyanidin 3-o-(6''-o-malonyl-beta-glucopyranoside) 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 | Value | Source |
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5-Carboxypyranocyanidin 3-O-(6''-O-malonyl-b-glucopyranoside) | Generator | 5-Carboxypyranocyanidin 3-O-(6''-O-malonyl-β-glucopyranoside) | Generator |
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Chemical Formula | C27H23O16 |
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Average Molecular Mass | 603.462 g/mol |
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Monoisotopic Mass | 603.099 g/mol |
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CAS Registry Number | 566942-53-8 |
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IUPAC Name | 7-carboxy-4-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(3,4-dihydroxyphenyl)-11-hydroxy-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium |
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Traditional Name | 7-carboxy-4-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(3,4-dihydroxyphenyl)-11-hydroxy-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(13),2,4,6,9,11-hexaen-2-ylium |
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SMILES | O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(O)=C(O)C=C2)=C34)C(O)=O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C27H22O16/c28-10-4-14-20-11(6-16(40-14)26(37)38)25(24(41-15(20)5-10)9-1-2-12(29)13(30)3-9)43-27-23(36)22(35)21(34)17(42-27)8-39-19(33)7-18(31)32/h1-6,17,21-23,27,34-36H,7-8H2,(H4-,28,29,30,31,32,37,38)/p+1/t17-,21-,22+,23-,27+/m1/s1 |
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InChI Key | QYGZGEVHEDPHDA-VFTFQOQOSA-O |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. |
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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-glucuronides |
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Alternative Parents | |
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Substituents | - Flavonoid-4p-o-glucuronide
- 3-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- 3-methoxychromone
- Glucuronic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- Benzodioxole
- Phenol ether
- Phenoxy compound
- Pyranone
- Alkyl aryl ether
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-hydroxy acid
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Oxane
- Hydroxy acid
- Monosaccharide
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Acetal
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- Carboxylic acid
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- 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 | splash10-0zfr-0000009000-cf6294f45b25c5742b75 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-1000098000-e685c6162e2116727073 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-08fs-9743062000-45e840b1efe26dbdabb2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1000009000-97dfaae1f7aa557a79a8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pb9-9200027000-3bf3f8387d35ba3cd402 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zfr-7920000000-fe7418a3bf450a9cc310 | 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 | FDB001663 |
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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 | 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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