Np mrd loader

Record Information
Version2.0
Created at2022-03-17 19:54:43 UTC
Updated at2022-03-17 19:54:43 UTC
NP-MRD IDNP0046232
Secondary Accession NumbersNone
Natural Product Identification
Common NameS-(1-Propenyl)-cysteine sulfoxide
Description S-(1-Propenyl)-cysteine sulfoxide is found in Allium altaicum and Allium ampeloprasum.
Structure
Thumb
Synonyms
ValueSource
S-(1-Propenyl)-cysteine sulphoxideGenerator
1-Propenyl-L-cysteine sulfoxideMeSH
1-Propenylcysteine sulfoxideMeSH
PRENCSOMeSH
Chemical FormulaC6H11NO3S
Average Mass177.2210 Da
Monoisotopic Mass177.04596 Da
IUPAC Name(2R)-2-amino-3-[(1E)-prop-1-ene-1-sulfinyl]propanoic acid
Traditional Name(2R)-2-amino-3-[(1E)-prop-1-ene-1-sulfinyl]propanoic acid
CAS Registry Number23315-20-0
SMILES
C\C=C\S(=O)C[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1
InChI KeyOKYHUOHBRKWCQJ-FTJYXMLISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium altaicumLOTUS Database
Allium ampeloprasumLOTUS Database
Allium schoenoprasumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Sulfoxide
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Sulfinyl compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-1.8ALOGPS
logP-3.5ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)1.84ChemAxon
pKa (Strongest Basic)8.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.96 m³·mol⁻¹ChemAxon
Polarizability17.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003752
KNApSAcK IDC00001389
Chemspider IDNot Available
KEGG Compound IDC08295
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5281112
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available