precursor

Showing entry for S1-propenyl cysteine sulfoxide

Identification

PhytoHub ID
PHUB002567
Name
S1-propenyl cysteine sulfoxide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
177.22
Monoisotopic Mass
177.045964392
Chemical Formula
C6H11NO3S
IUPAC Name
(2S)-2-amino-3-[(1E)-prop-1-ene-1-sulfinyl]propanoic acid
InChI Key
OKYHUOHBRKWCQJ-JCWMGCRXNA-N
InChI Identifier
InChI=1/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/s2
SMILES
C\C=C\S(=O)C[C@@H](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
17.52833724553165
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
Not Available
Class
Not Available
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
OnionVegetables, Onion-family PublicationsShow
red 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

Back