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
(S)-lotaustralin
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][[email protected]]1(O)[[email protected]]([H])(O)[[email protected]@]([H])(CO)O[[email protected]@]([H])(O[[email protected]@](C)(CC)C#N)[[email protected]]1([H])O
Structure

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

Taxonomy as Precursor

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

No spectra information available

Food Sources

NameGroup
CassavaVegetables, Tubers PublicationsShow
linseedCereals and cereal products PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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