Lotaustralin
precursor
Showing entry for Lotaustralin
Identification
- PhytoHub ID
- PHUB001461
- Name
- Lotaustralin
- Systematic Name
- Not Available
- Synonyms
- Butanenitrile, 2-(beta-D-glucopyranosyloxy)-2-methyl-, (R)-
- CAS Number
- 534-67-8
- Average Mass
- 261.274
- Monoisotopic Mass
- 261.121237336
- Chemical Formula
- C11H19NO6
- IUPAC Name
- (2S)-2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile
- InChI Key
- WEWBWVMTOYUPHH-UUFBCVLASA-N
- InChI Identifier
InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11+/m1/s1
- SMILES
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@@](C)(CC)C#N)[C@]1([H])O
- Structure
Structure for Lotaustralin
Calculated Properties
- Solubility (ALOGPS)
- 6.23e+01 g/l
- LogS (ALOGPS)
- -0.62
- LogP (ALOGPS)
- -0.88
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 4
- Polar Surface Area
- 123.17000000000002
- Refractivity
- 59.4697
- Polarizability
- 25.180372581701143
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810842510256697
- pKa (strongest acidic)
- 12.208421962208213
- 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)
- FDB012049
- ChEBI
- CHEBI:6542
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
- Not Available
- 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