metabolite

Showing entry for N-acetyl-S-(N-allylthiocarbamoyl)cysteine

Identification

PhytoHub ID
PHUB002397
Name
N-acetyl-S-(N-allylthiocarbamoyl)cysteine
Systematic Name
(2R)-2-acetamido-3-(prop-2-enylcarbamothioylsulfanyl)propanoic acid
Synonyms
  • Ac-ATC-Cys
  • N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine
  • N-acetyl-S-(N-allylthiocarbamoyl)cysteine
CAS Number
87321-45-7
Average Mass
262.34
Monoisotopic Mass
262.044584667
Chemical Formula
C9H14N2O3S2
IUPAC Name
(2R)-2-[(1-hydroxyethylidene)amino]-3-{[(prop-2-en-1-yl)thio(carbonoimidyl)]sulfanyl}propanoic acid
InChI Key
DJFUZUUKZXAXBZ-ZETCQYMHSA-N
InChI Identifier
InChI=1S/C9H14N2O3S2/c1-3-4-10-9(15)16-5-7(8(13)14)11-6(2)12/h3,7H,1,4-5H2,2H3,(H,10,15)(H,11,12)(H,13,14)/t7-/m0/s1
SMILES
[H][C@@](CSC(S)=NCC=C)(N=C(C)O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.09e-01 g/l
LogS (ALOGPS)
-3.38
LogP (ALOGPS)
1.44
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
7
Polar Surface Area
82.25
Refractivity
67.0417
Polarizability
26.329243832581046
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
4.197951428734961
pKa (strongest acidic)
3.478116886840123
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
N-containing compound metabolites
Class
Glucosinolate and isothiocyanate metabolites
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Carboxylic acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Amino acids, peptides, and analogues
Direct Parent Name
N-acyl-L-alpha-amino acids
Alternative Parent Names
["Acetamides", "Carbonyl compounds", "Carboxylic acids", "Cysteine and derivatives", "Dithiocarbamic acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Secondary carboxylic acid amides", "Sulfenyl compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Acetamide", "Aliphatic acyclic compound", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Cysteine or derivatives", "Dithiocarbamic acid ester", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "N-acyl-l-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organosulfur compound", "Secondary carboxylic acid amide", "Sulfenyl compound"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1930000000-f0d2b8ac546b4aefd5f72019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-7950000000-c742c3f56c18ed0f7dca2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-095c894b0184ae1d3b272019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-4290000000-ef94e8d3017f0a64553d2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a5a-9620000000-01bfc8a015c9f3d460082019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9100000000-cfbc613da08d452851ed2019-02-23View Spectrum

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

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