precursor

Showing entry for Isoalliin

Identification

PhytoHub ID
PHUB000772
Name
Isoalliin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
177.22
Monoisotopic Mass
177.045964392
Chemical Formula
C6H11NO3S
IUPAC Name
2-amino-3-[(1E)-prop-1-ene-1-sulfinyl]propanoic acid
InChI Key
OKYHUOHBRKWCQJ-NSCUHMNNSA-N
InChI Identifier
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+
SMILES
C\C=C\S(=O)CC(N)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.96e+01 g/l
LogS (ALOGPS)
-0.96
LogP (ALOGPS)
-1.82
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
80.39
Refractivity
43.9634
Polarizability
17.364204779961604
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
8.437867218515805
pKa (strongest acidic)
1.837072825666763
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
OnionVegetables, Onion-family 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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