N-acetyl-S-(1Z)-propenyl-cysteine-sulfoxide
Showing entry for N-acetyl-S-(1Z)-propenyl-cysteine-sulfoxide
Identification
- PhytoHub ID
- PHUB002379
- Name
- N-acetyl-S-(1Z)-propenyl-cysteine-sulfoxide
- Systematic Name
- 2-acetamido-3-[(E)-prop-1-enyl]sulfinylpropanoic acid
- Synonyms
- NAcSPCSO
- CAS Number
- Not Available
- Average Mass
- 219.26
- Monoisotopic Mass
- 219.056529077
- Chemical Formula
- C8H13NO4S
- IUPAC Name
- 2-[(1-hydroxyethylidene)amino]-3-[(1E)-prop-1-ene-1-sulfinyl]propanoic acid
- InChI Key
- KTXJVMGVBKRPAP-ONEGZZNKSA-N
- InChI Identifier
InChI=1S/C8H13NO4S/c1-3-4-14(13)5-7(8(11)12)9-6(2)10/h3-4,7H,5H2,1-2H3,(H,9,10)(H,11,12)/b4-3+
- SMILES
[H]\C(C)=C(\[H])S(=O)CC(N=C(C)O)C(O)=O
- Structure
Structure for N-acetyl-S-(1Z)-propenyl-cysteine-sulfoxide
Calculated Properties
- Solubility (ALOGPS)
- 1.36e+01 g/l
- LogS (ALOGPS)
- -1.21
- LogP (ALOGPS)
- 0.33
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 5
- Polar Surface Area
- 86.96000000000001
- Refractivity
- 53.9289
- Polarizability
- 21.363160542877168
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 0.8119044013059749
- pKa (strongest acidic)
- 3.5451823825465105
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Metabolite
- Family
- N-containing compound metabolites
- Class
- Amino acid metabolites
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
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