metabolite

Showing entry for N-acetylalliin

Identification

PhytoHub ID
PHUB002383
Name
N-acetylalliin
Systematic Name
(2R)-2-acetamido-3-[(S)-prop-2-enylsulfinyl]propanoic acid
Synonyms
  • N-acetyl-3-[(S)-prop-2-ene-1-sulfinyl]-L-alanine
CAS Number
Not Available
Average Mass
219.26
Monoisotopic Mass
219.056529077
Chemical Formula
C8H13NO4S
IUPAC Name
(2R)-2-[(1-hydroxyethylidene)amino]-3-[(S)-prop-2-ene-1-sulfinyl]propanoic acid
InChI Key
CCCNUHFRBBIFHO-WJWGPLDTSA-N
InChI Identifier
InChI=1S/C8H13NO4S/c1-3-4-14(13)5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-,14-/m0/s1
SMILES
[H][C@@](C[S@@](=O)CC=C)(N=C(C)O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.30e+01 g/l
LogS (ALOGPS)
-1.23
LogP (ALOGPS)
-0.02
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
6
Polar Surface Area
86.96000000000001
Refractivity
53.6881
Polarizability
21.145412377283762
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
0.8223288054011423
pKa (strongest acidic)
3.5453989598068314
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

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
["Allyl sulfur compounds", "Carbonyl compounds", "Carboximidic acids", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds", "Sulfinyl compounds", "Sulfoxides"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic acyclic compound", "Allyl sulfur compound", "Carbonyl group", "Carboximidic acid", "Carboximidic acid derivative", "Carboxylic acid", "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", "Sulfinyl compound", "Sulfoxide"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00e9-3590000000-d4a94da3b482180a13152021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001u-9100000000-1f6518e9fdeec80a94992021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-9000000000-172405f1c94a6d8529ab2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0040-8900000000-454fda9934db5ee0770e2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-9500000000-e354fde5358b2c21feb12021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-976692620058927647092021-10-12View 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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