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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB120322 |
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Identification |
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| Name: |
neolinustatin |
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| Description: | Neolinustatin is found in cereals and cereal products. Neolinustatin is isolated from flaxseed meal. |
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Structure |
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| Synonyms: | - butanenitrile
- [(2R)-2-(6-O-β-D-glucopyranosyl-β-D-glucopyranosyloxy)-2-methylbutyronitrile)]
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Chemical Formula: |
C17H29NO11 |
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| Average Molecular Weight: |
423.416 |
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| Monoisotopic Molecular
Weight: |
423.17407 |
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| InChI Key: |
WOSYVGNDRYBQCQ-BARGLTKPSA-N |
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| InChI: | InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1 |
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| CAS
number: |
72229-42-6 |
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| IUPAC Name: | 2-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}butanenitrile |
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Traditional IUPAC Name: |
2-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}butanenitrile |
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| SMILES: | CCC(OC2(OC(COC1(OC(CO)C(O)C(O)C(O)1))C(O)C(O)C(O)2))(C#N)C |
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Chemical Taxonomy |
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Taxonomy Description | This compound 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 | Organooxygen compounds |
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Class |
Carbohydrates and carbohydrate conjugates |
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| Sub Class | Glycosyl compounds |
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Direct Parent |
Cyanogenic glycosides |
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| Alternative Parents |
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| Substituents |
- Cyanogenic glycoside
- O-glycosyl compound
- Disaccharide
- Oxane
- Secondary alcohol
- Polyol
- 1,2-diol
- Oxacycle
- Organoheterocyclic compound
- Nitrile
- Carbonitrile
- Acetal
- Hydrocarbon derivative
- Primary alcohol
- Organonitrogen compound
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework |
Aliphatic heteromonocyclic compounds |
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| External Descriptors |
Not Available |
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Physical Properties |
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| State: |
Not Available |
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| Charge: | 0 |
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Melting point: |
190 - 192 °C |
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| Experimental Properties: |
| Property | Value | Reference |
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| Melting Point | 190 - 192 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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Spectra |
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| Spectra: |
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References |
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| References: |
- Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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| External Links: |
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