Np mrd loader

Record Information
Version2.0
Created at2022-03-17 20:44:09 UTC
Updated at2022-03-17 20:44:09 UTC
NP-MRD IDNP0047679
Secondary Accession NumbersNone
Natural Product Identification
Common Name(R)C(S)S-Alliin
Description(R)C(S)S-Alliin, also known as alliin, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon) (R)C(S)S-Alliin is a very strong basic compound (based on its pKa). Outside of the human body, (R)C(S)S-Alliin has been detected, but not quantified in, a few different foods, such as garden onions, garlics, and onion-family vegetables. This could make (R)C(S)S-alliin a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
3-(Allylsulphinyl)-L-alanineHMDB
AlliinHMDB
S-Allylcysteine sulfoxideHMDB
S-(2-Propenyl)cysteine sulfoxideHMDB
Alliin, (L-ala)-(R)-isomerHMDB
IsoalliinHMDB
Alliin, (L-ala)-(S)-isomerHMDB
Alliin, (L-ala)-isomerHMDB
2-Amino-3-(prop-2-ene-1-sulfinyl)propanoateGenerator
2-Amino-3-(prop-2-ene-1-sulphinyl)propanoateGenerator
2-Amino-3-(prop-2-ene-1-sulphinyl)propanoic acidGenerator
PCSOMeSH
Chemical FormulaC6H11NO3S
Average Mass177.2210 Da
Monoisotopic Mass177.04596 Da
IUPAC Name2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid
Traditional Nameallin
CAS Registry Number556-27-4
SMILES
NC(CS(=O)CC=C)C(O)=O
InChI Identifier
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
InChI KeyXUHLIQGRKRUKPH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium sativumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Sulfoxide
  • Allyl sulfur compound
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Sulfinyl compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.1ALOGPS
logP-3.7ChemAxon
logS-0.66ALOGPS
pKa (Strongest Acidic)1.84ChemAxon
pKa (Strongest Basic)8.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.72 m³·mol⁻¹ChemAxon
Polarizability17.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033592
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011674
KNApSAcK IDC00001336
Chemspider ID108767
KEGG Compound IDC08265
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound121922
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available