Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 21:22:47 UTC |
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Update Date | 2016-11-09 01:17:48 UTC |
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Accession Number | CHEM023932 |
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Identification |
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Common Name | Pelargonidin 3-O-[2-O-(6-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) |
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Class | Small Molecule |
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Description | Not Available |
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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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Pelargonidin 3-O-[2-O-(6-(e)-feruloyl-b-D-glucopyranosyl)-6-O-(e)-feruloyl-b-D-glucopyranoside] 5-O-(b-D-glucopyranoside) | Generator | Pelargonidin 3-O-[2-O-(6-(e)-feruloyl-β-D-glucopyranosyl)-6-O-(e)-feruloyl-β-D-glucopyranoside] 5-O-(β-D-glucopyranoside) | Generator |
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Chemical Formula | C53H57O26 |
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Average Molecular Mass | 1110.004 g/mol |
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Monoisotopic Mass | 1109.314 g/mol |
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CAS Registry Number | 185027-89-8 |
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IUPAC Name | 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium |
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Traditional Name | 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium |
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SMILES | COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC=C(O)C=C4)O[C@H](COC(=O)\C=C\C4=CC(OC)=C(O)C=C4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O |
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InChI Identifier | InChI=1S/C53H56O26/c1-69-33-15-23(3-11-29(33)57)5-13-39(59)71-21-37-42(62)45(65)48(68)52(77-37)79-50-46(66)43(63)38(22-72-40(60)14-6-24-4-12-30(58)34(16-24)70-2)78-53(50)75-35-19-28-31(73-49(35)25-7-9-26(55)10-8-25)17-27(56)18-32(28)74-51-47(67)44(64)41(61)36(20-54)76-51/h3-19,36-38,41-48,50-54,61-68H,20-22H2,1-2H3,(H3-,55,56,57,58,59,60)/p+1/t36-,37-,38-,41-,42-,43-,44+,45+,46+,47-,48-,50-,51-,52+,53-/m1/s1 |
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InChI Key | YXVFBAYOVYYXKW-PWISXLOQSA-O |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-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 3-O-6-p-coumaroyl glycosides |
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Alternative Parents | |
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Substituents | - Anthocyanidin 3-o-6-p-coumaroyl-glycoside
- Anthocyanidin-3-o-glycoside
- Anthocyanidin-5-o-glycoside
- Anthocyanin
- Flavonoid-3-o-glycoside
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Anthocyanidin
- Phenolic glycoside
- Cinnamic acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Styrene
- Phenol ether
- Anisole
- Phenoxy compound
- Methoxybenzene
- Alkyl aryl ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Oxane
- Monocyclic benzene moiety
- Benzenoid
- Fatty acyl
- Dicarboxylic acid or derivatives
- Heteroaromatic compound
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Organoheterocyclic compound
- Ether
- Polyol
- Oxacycle
- Acetal
- Carbonyl group
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- 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 | splash10-03di-0900000000-a9e448e28f4fbbcf35c1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-1900000000-59d9b63a1cfa923bf20f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-3910000001-432dd4f0c9df1c7a07af | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1900000000-3c03d8368f1cef4ef474 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-2900000001-2711f8a5afb3d90a91a3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9200001000-90ffc279c2914e36500d | 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 | HMDB0301969 |
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FooDB ID | FDB001695 |
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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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