Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:01 UTC |
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Update date | 2019-11-26 02:56:35 UTC |
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Primary ID | FDB001569 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Apigeninidin 5-(5''-caffeylarabinoside) |
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Description | Apigeninidin 5-(5''-caffeylarabinoside) is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Apigeninidin 5-(5''-caffeylarabinoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Apigeninidin 5-(5''-caffeylarabinoside) can be found in sorghum, which makes apigeninidin 5-(5''-caffeylarabinoside) a potential biomarker for the consumption of this food product. |
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CAS Number | 131400-98-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C29H25O11 |
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IUPAC name | 5-{[(2S,3R,4R,5S)-5-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium |
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InChI Identifier | InChI=1S/C29H24O11/c30-17-5-3-16(4-6-17)22-9-7-19-23(38-22)12-18(31)13-24(19)39-29-28(36)27(35)25(40-29)14-37-26(34)10-2-15-1-8-20(32)21(33)11-15/h1-13,25,27-29,35-36H,14H2,(H3-,30,31,32,33,34)/p+1/t25-,27-,28+,29+/m0/s1 |
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InChI Key | BBZCRSFPHPHYKT-ANHREMPLSA-O |
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Isomeric SMILES | O[C@H]1[C@H](COC(=O)\C=C\C2=CC(O)=C(O)C=C2)O[C@@H](OC2=CC(O)=CC3=C2C=CC(=[O+]3)C2=CC=C(O)C=C2)[C@@H]1O |
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Average Molecular Weight | 549.5022 |
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Monoisotopic Molecular Weight | 549.139686642 |
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Classification |
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Description | Belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. |
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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-glycosides |
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Alternative Parents | |
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Substituents | - Anthocyanidin-5-o-glycoside
- Hydroxyflavonoid
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Anthocyanidin
- Phenolic glycoside
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- 1-benzopyran
- Pentose monosaccharide
- Benzopyran
- Catechol
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monosaccharide
- Fatty acyl
- Monocyclic benzene moiety
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Carboxylic acid ester
- 1,2-diol
- Secondary alcohol
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- 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 | |
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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 | splash10-0udi-0000090000-a57cba00c590d5024cb3 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0000090000-3e15c0392461319266d3 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0lei-0770950000-061e101e3b0aaa176c01 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000090000-f9407df7d5e9b82dd1e3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0000090000-ee39c1c820e88bd6fd25 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pvi-9861060000-295d17d72b481af0f3fc | 2016-08-03 | 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 | 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 | C00006753 |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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