Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:06 UTC |
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Update date | 2019-11-26 03:09:34 UTC |
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Primary ID | FDB014137 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) |
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Description | Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) 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. Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) has been detected, but not quantified in, brassicas. This could make pelargonidin 3-O-[b-D-glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(e)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside). |
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CAS Number | 218963-77-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C46H51O26 |
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IUPAC name | 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium |
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InChI Identifier | InChI=1S/C46H50O26/c1-63-26-10-18(2-8-23(26)50)3-9-32(53)64-16-30-36(57)39(60)43(72-45-41(62)37(58)34(55)28(15-47)69-45)46(71-30)68-27-13-22-24(66-42(27)19-4-6-20(48)7-5-19)11-21(49)12-25(22)67-44-40(61)38(59)35(56)29(70-44)17-65-33(54)14-31(51)52/h2-13,28-30,34-41,43-47,55-62H,14-17H2,1H3,(H3-,48,49,50,51,52,53)/p+1 |
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InChI Key | XGPCPGROCKPKCA-UHFFFAOYSA-O |
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Isomeric SMILES | COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC4=C(OC5OC(COC(=O)CC(O)=O)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC=C1O |
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Average Molecular Weight | 1019.8815 |
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Monoisotopic Molecular Weight | 1019.266856804 |
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Classification |
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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
- Hydroxyflavonoid
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Anthocyanidin
- Phenolic glycoside
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid ester
- Hydroxycinnamic acid or derivatives
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Tricarboxylic acid or derivatives
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- Styrene
- Phenol
- Alkyl aryl ether
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Oxane
- 1,3-dicarbonyl compound
- Benzenoid
- Monocyclic benzene moiety
- Fatty acyl
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Polyol
- Ether
- 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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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Not Available |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-016r-9300000000-938d8c274b924e459bb4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-6900000000-ffabe66915b6e9e14f38 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0lxx-9800000000-582ce8c3fa15ded7c191 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0089-9200000000-d6366b0a8092db3565c0 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01q9-9200000001-b540bf5bf2eea54694cf | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03ed-9710000010-ec041b863d04506acf45 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0g4i-9310020513-a3f7a86285d49dee1d03 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-1100031900-23e3e5cd05047a88be1c | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dj-3930020422-b64ea04903a6439101ca | 2021-09-21 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB35453 |
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CRC / DFC (Dictionary of Food Compounds) ID | HGV59-L:JOD60-T |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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