Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:18 UTC |
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Update date | 2019-11-26 03:01:19 UTC |
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Primary ID | FDB006804 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Pelargonidin 3,5-di-O-glucoside |
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Description | Pelargonin 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. Pelargonin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Pelargonin can be found in a number of food items such as green bean, grass pea, pomegranate, and yellow wax bean, which makes pelargonin a potential biomarker for the consumption of these food products. Pelargonin is an anthocyanin. It is the 3,5-O-diglucoside of pelargonidin . |
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CAS Number | 17334-58-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C27H31O15 |
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IUPAC name | 7-hydroxy-2-(4-hydroxyphenyl)-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1λ⁴-chromen-1-ylium |
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InChI Identifier | InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1 |
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InChI Key | SLCKJKWFULXZBD-UHFFFAOYSA-O |
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Isomeric SMILES | OCC1OC(OC2=CC(O)=CC3=C2C=C(OC2OC(CO)C(O)C(O)C2O)C(=[O+]3)C2=CC=C(O)C=C2)C(O)C(O)C1O |
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Average Molecular Weight | 595.526 |
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Monoisotopic Molecular Weight | 595.166295322 |
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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-3-o-glycoside
- Anthocyanidin-5-o-glycoside
- Flavonoid-3-o-glycoside
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Anthocyanidin
- Phenolic glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Monosaccharide
- Oxane
- Heteroaromatic compound
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Polyol
- Primary alcohol
- Hydrocarbon derivative
- 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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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 | Type | Description | Splash Key | View |
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Predicted GC-MS | Pelargonidin 3,5-di-O-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fc0-3200290000-fe532b788bbd3b5c1c55 | Spectrum | Predicted GC-MS | Pelargonidin 3,5-di-O-glucoside, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f7k-5600019000-9bfbe34f78724f25c912 | Spectrum |
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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 | splash10-0002-0100090000-d94cb821b08dff209302 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002f-1300090000-f244bfc01288bd309b67 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dl-6900110000-232e91e00a2fb6bce629 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-1200090000-f61e126c43ba63b0a318 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-4600090000-ce17e67ab86a777a6911 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100300000-b7fcc6d38e753cf91e35 | 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 | PELARGONIDIN-3,5-DI-O-GLUCOSIDE |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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