Identification

PhytoHub ID
PHUB001462
Name
Neolinustatin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
72229-42-6
Average Mass
423.415
Monoisotopic Mass
423.174060758
Chemical Formula
C17H29NO11
IUPAC Name
(2R)-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}butanenitrile
InChI Key
WOSYVGNDRYBQCQ-BARGLTKPSA-N
InChI Identifier
InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1
SMILES
CC[C@@](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)
7.59e+01 g/l
LogS (ALOGPS)
-0.75
LogP (ALOGPS)
-1.63
Hydrogen Acceptors
12
Hydrogen Donors
7
Rotatable Bond Count
7
Polar Surface Area
202.32
Refractivity
91.883
Polarizability
40.042192688748514
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981083422322401
pKa (strongest acidic)
11.909478656385419
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

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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