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

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

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 Online Resources

No spectra information available

Food Sources

NameGroup
FlaxseedOilseed crops PublicationsShow
linseedCereals and cereal products PublicationsShow

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

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