| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:13:21 UTC |
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| Update date | 2019-11-26 03:15:20 UTC |
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| Primary ID | FDB017849 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Heterodendrin |
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| Description | Epiheterodendrin is a member of the class of compounds known as cyanogenic glycosides. Cyanogenic glycosides are glycosides in which the aglycone moiety contains a cyanide group. Epiheterodendrin is soluble (in water) and a very weakly acidic compound (based on its pKa). Epiheterodendrin can be found in barley, which makes epiheterodendrin a potential biomarker for the consumption of this food product. |
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| CAS Number | 66465-22-3 |
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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 | C11H19NO6 |
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| IUPAC name | (2S)-3-methyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile |
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| InChI Identifier | InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3 |
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| InChI Key | CQWWASNOGSDPRL-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)C(OC1OC(CO)C(O)C(O)C1O)C#N |
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| Average Molecular Weight | 261.2717 |
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| Monoisotopic Molecular Weight | 261.121237345 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Cyanogenic glycosides |
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| Alternative Parents | |
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| Substituents | - Cyanogenic glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Monosaccharide
- Oxane
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Nitrile
- Carbonitrile
- Acetal
- Primary alcohol
- Organonitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic nitrogen compound
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | - cyanogenic glycoside (CHEBI:5687 )
- Cyanogenic glucosides derived from leucine (C08332 )
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties - Experimental |
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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 | C 50.57%; H 7.33%; N 5.36%; O 36.74% | DFC |
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| Melting Point | Mp 106-107° (as tetra-Ac) | DFC |
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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 | [a]25D -45 (c, 0.5 in MeOH) | DFC |
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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 | 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 | C08332 |
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| Pubchem Compound ID | 181804 |
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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 | DBZ35-U:LBL61-R |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | HETERODENDRIN |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00001445 |
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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 | | Descriptor | ID | Definition | Reference |
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| antioxidant | 22586 | A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324. | DUKE | | anti radicular | | | DUKE | | cyanogenic | | | DUKE |
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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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