Linustatin
precursor
Showing entry for Linustatin
Identification
- PhytoHub ID
- PHUB001460
- Name
- Linustatin
- Systematic Name
- Not Available
- Synonyms
- Linamarin gentiobioside
- CAS Number
- 72229-40-4
- Average Mass
- 409.388
- Monoisotopic Mass
- 409.158410693
- Chemical Formula
- C16H27NO11
- IUPAC Name
- 2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propanenitrile
- InChI Key
- FERSMFQBWVBKQK-CXTTVELOSA-N
- InChI Identifier
InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1
- SMILES
CC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C#N
- Structure
Structure for Linustatin
Calculated Properties
- Solubility (ALOGPS)
- 1.02e+02 g/l
- LogS (ALOGPS)
- -0.60
- LogP (ALOGPS)
- -1.87
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 6
- Polar Surface Area
- 202.32
- Refractivity
- 87.359
- Polarizability
- 38.81215322663193
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981083422322401
- pKa (strongest acidic)
- 11.909485677702325
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- FooDB (Foods)
- FDB017850
- ChEBI
- CHEBI:6483
- PeakForestCompound
- 000889
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbohydrates and carbohydrate conjugates
- Direct Parent Name
- Cyanogenic glycosides
- Alternative Parent Names
- ["Acetals", "Disaccharides", "Hydrocarbon derivatives", "Nitriles", "O-glycosyl compounds", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- ["Cyanogenic glucosides derived from valine or isoleucine", "cyanogenic glycoside"]
- Substituent Names
- ["Acetal", "Alcohol", "Aliphatic heteromonocyclic compound", "Carbonitrile", "Cyanogenic glycoside", "Disaccharide", "Hydrocarbon derivative", "Nitrile", "O-glycosyl compound", "Organic nitrogen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol"]
Spectra from Phytohub
Food Sources
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available