precursor

Showing entry for Neolinustatin

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
Similar Structures

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 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

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