Linamarin
precursor
Showing entry for Linamarin
Identification
- PhytoHub ID
- PHUB001450
- Name
- Linamarin
- Systematic Name
- Not Available
- Synonyms
- Manihotoxin
- Phaseolunatin
- CAS Number
- 554-35-8
- Average Mass
- 247.247
- Monoisotopic Mass
- 247.105587271
- Chemical Formula
- C10H17NO6
- IUPAC Name
- 2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanenitrile
- InChI Key
- QLTCHMYAEJEXBT-ZEBDFXRSSA-N
- InChI Identifier
InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
- SMILES
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(C)(C)C#N)[C@]1([H])O
- Structure
Structure for Linamarin
Calculated Properties
- Solubility (ALOGPS)
- 6.68e+01 g/l
- LogS (ALOGPS)
- -0.57
- LogP (ALOGPS)
- -1.15
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 3
- Polar Surface Area
- 123.17000000000002
- Refractivity
- 54.9457
- Polarizability
- 23.33131733076306
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810842497378927
- pKa (strongest acidic)
- 12.208435937637256
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- FooDB (Foods)
- FDB011809
- ChEBI
- CHEBI:16441
- PeakForestCompound
- 000886
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", "Hexoses", "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", "beta-D-glucoside"]
- Substituent Names
- ["Acetal", "Alcohol", "Aliphatic heteromonocyclic compound", "Carbonitrile", "Cyanogenic glycoside", "Hexose monosaccharide", "Hydrocarbon derivative", "Monosaccharide", "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