Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:25 UTC |
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Update date | 2019-11-26 02:54:30 UTC |
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Primary ID | FDB000075 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Delphinidin 3-feruloylglucoside |
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Description | Delphinidin 3-feruloylglucoside is a member of the class of compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. Anthocyanidin 3-o-6-p-coumaroyl glycosides 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. Delphinidin 3-feruloylglucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Delphinidin 3-feruloylglucoside can be found in common bean, green bean, and yellow wax bean, which makes delphinidin 3-feruloylglucoside a potential biomarker for the consumption of these food products. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C31H29O15 |
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IUPAC name | 5,7-dihydroxy-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}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium |
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InChI Identifier | InChI=1S/C31H28O15/c1-42-22-6-13(2-4-17(22)33)3-5-25(37)43-12-24-27(39)28(40)29(41)31(46-24)45-23-11-16-18(34)9-15(32)10-21(16)44-30(23)14-7-19(35)26(38)20(36)8-14/h2-11,24,27-29,31,39-41H,12H2,1H3,(H5-,32,33,34,35,36,37,38)/p+1/t24-,27-,28+,29-,31-/m1/s1 |
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InChI Key | RHRFAOKZIDUVQO-VEZAKBLNSA-O |
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Isomeric SMILES | [H][C@]1(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O |
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Average Molecular Weight | 641.553 |
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Monoisotopic Molecular Weight | 641.150645258 |
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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
- Anthocyanin
- Anthocyanidin-3-o-glycoside
- Flavonoid-3-o-glycoside
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- 3'-hydroxyflavonoid
- Hydroxyflavonoid
- Anthocyanidin
- Cinnamic acid or derivatives
- Cinnamic acid ester
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Benzenetriol
- Pyrogallol derivative
- Phenoxy compound
- Methoxybenzene
- Anisole
- Phenol ether
- Styrene
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Ether
- Acetal
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Carbonyl group
- 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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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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, Positive | splash10-0006-0000009000-3c5ee95b5f4d5096ebd9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000009000-41f809c37685d8522bf9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000t-0934008000-c23dcb78c61cc620fac6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000009000-4b04cd2220c8ed9c9f2d | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0007-1000009000-cc603a58b52b0e15bb99 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056r-7930001000-3fb3ea963b23df280398 | 2016-08-04 | 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 | 95 |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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 | — Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.
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