metabolite

Showing entry for N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteine

Identification

PhytoHub ID
PHUB002339
Name
N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteine
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
310.45
Monoisotopic Mass
310.04795597
Chemical Formula
C10H18N2O3S3
IUPAC Name
(2R)-2-[(1-hydroxyethylidene)amino]-3-({[3-(methylsulfanyl)propyl]thio(carbonoimidyl)}sulfanyl)propanoic acid
InChI Key
YFSVKZLSYUUTEW-QMMMGPOBSA-N
InChI Identifier
InChI=1S/C10H18N2O3S3/c1-7(13)12-8(9(14)15)6-18-10(16)11-4-3-5-17-2/h8H,3-6H2,1-2H3,(H,11,16)(H,12,13)(H,14,15)/t8-/m0/s1
SMILES
[H][C@@](CSC(S)=NCCCSC)(N=C(C)O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.06e-02 g/l
LogS (ALOGPS)
-3.64
LogP (ALOGPS)
1.38
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
9
Polar Surface Area
82.25
Refractivity
79.7163
Polarizability
32.67825703810081
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
4.736021765842465
pKa (strongest acidic)
3.627418178576798
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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
1-cyano-2,3-epithiopropaneN-containing compoundsMiscellaneous N-containing compoundsMiscellaneous N-containing compoundsShow Food Phytochemical
EpithionitrileMiscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableShow Food Phytochemical

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-alpha amino acids
Alternative Parent Names
["Carbonyl compounds", "Carboximidic acids", "Carboxylic acids", "Cysteine and derivatives", "Dialkylthioethers", "Dithiohemiacetals", "Fatty acids and conjugates", "Hemiacetals", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Sulfenyl compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic acyclic compound", "Carbonyl group", "Carboximidic acid", "Carboximidic acid derivative", "Carboxylic acid", "Cysteine or derivatives", "Dialkylthioether", "Dithiohemiacetal", "Fatty acid", "Hemiacetal", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "N-acyl-alpha-amino acid", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Organosulfur compound", "Propargyl-type 1,3-dipolar organic compound", "Sulfenyl compound", "Thioether"]

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-0921000000-ab8301307a06278f06332019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02ga-8970000000-80099ea5064e66ef77b52019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00sc-9400000000-f2e2a94fd2e8a0cb3b272019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9865000000-bcec416de163bb34a21a2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9710000000-6db33ce70b5f5f1d89822019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9200000000-b6abdcee647f43e889aa2019-02-23View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
1-cyano-2,3-epithiopropaneCommon cabbageVegetables, Cabbages PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
1-cyano-2,3-epithiopropane N-acetyl-S-(3-cyano-2-(methylsulfanyl)propyl-cysteinehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC10H18N2O3S3310.04795597 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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