Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:55:43 UTC |
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Update Date | 2016-11-09 01:22:38 UTC |
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Accession Number | CHEM042244 |
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Identification |
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Common Name | gentiodelphin |
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Class | Small Molecule |
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Description | Gentiodelphin is a member of the class of compounds known as anthocyanidin 5-o-6-p-coumaroyl glycosides. Anthocyanidin 5-o-6-p-coumaroyl glycosides are anthocyanidin 5-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Gentiodelphin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Gentiodelphin can be found in a number of food items such as radish (variety), poppy, dandelion, and date, which makes gentiodelphin 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 | C51H53O28 |
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Average Molecular Mass | 1113.956 g/mol |
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Monoisotopic Mass | 1113.272 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 5-{[6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-{[6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium |
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Traditional Name | 5-{[6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-{[6-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium |
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SMILES | OCC1OC(OC2=C([O+]=C3C=C(O)C=C(OC4OC(COC(=O)C=CC5=CC=C(O)C(O)=C5)C(O)C(O)C4O)C3=C2)C2=CC(O)=C(O)C(OC3OC(COC(=O)C=CC4=CC=C(O)C(O)=C4)C(O)C(O)C3O)=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-25(55)27(57)10-20/h1-15,33-35,39-47,49-52,62-70H,16-18H2,(H6-,53,54,55,56,57,58,59,60,61)/p+1 |
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InChI Key | CMHKKALEZOJWDP-UHFFFAOYSA-O |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as anthocyanidin 5-o-6-p-coumaroyl glycosides. These are anthocyanidin 5-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. |
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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-6-p-coumaroyl glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid 3p-o-6-p-coumaroyl-glycoside
- Anthocyanidin 5-o-6-p-coumaroyl-glycoside
- Anthocyanidin 3p-o-6-p-coumaroyl-glycoside
- Anthocyanin
- Anthocyanidin-3p-o-glycoside
- Anthocyanidin-5-o-glycoside
- Anthocyanidin-3-o-glycoside
- Flavonoid-3-o-glycoside
- 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- Hydroxyflavonoid
- 7-hydroxyflavonoid
- Anthocyanidin
- Phenolic glycoside
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Phenol ether
- Phenoxy compound
- Styrene
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Oxane
- Monosaccharide
- Heteroaromatic compound
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Acetal
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Carbonyl group
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Alcohol
- 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 | splash10-01ya-2100206905-7278ab3f423ab124fe5f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00vi-1200409500-b4980b61d19cf82ed2b5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0300409100-8fe63b1b2dd6f500eaaa | 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 | FDB030883 |
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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 | 4481469 |
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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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