Neolinustatin
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
Structure for Neolinustatin
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
External Links
- ChEBI
- CHEBI:7506
- FooDB (Foods)
- FDB017846
- HMDB
- HMDB38482
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Not Available
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Flaxseed | Oilseed crops | Publications | Show | |
| linseed | Cereals and cereal products | Publications | Show |
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