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(Butylsulfinyl)-D-alanine

PubChem CID: 636439

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Compound Synonyms (Butylsulfinyl)-D-alanine, starbld0004934, S-butylcysteine sulfoxide, (2R)-2-amino-3-butylsulfinylpropanoic acid, 3-(Butyl sulfinyl)-alanine, S-butyl-l-cysteine sulfoxide, SCHEMBL1158176, CHEBI:180511, AKOS006272721, (2R)-2-amino-3-butylsulinylpropanoic acid, Z1198151261
Topological Polar Surface Area 99.6
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 12.0
Description S-butylcysteine sulfoxide is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. S-butylcysteine sulfoxide is soluble (in water) and a moderately acidic compound (based on its pKa). S-butylcysteine sulfoxide can be found in soft-necked garlic, which makes S-butylcysteine sulfoxide a potential biomarker for the consumption of this food product.
Isotope Atom Count 0.0
Molecular Complexity 172.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (2R)-2-amino-3-butylsulfinylpropanoic acid
Prediction Hob 1.0
Class Carboxylic acids and derivatives
Xlogp -3.1
Superclass Organic acids and derivatives
Subclass Amino acids, peptides, and analogues
Molecular Formula C7H15NO3S
Prediction Swissadme 0.0
Inchi Key CBFHOPPJBYHALQ-RLWMBFFFSA-N
Fcsp3 0.8571428571428571
Logs -1.049
Rotatable Bond Count 6.0
Logd -1.166
Synonyms S-Butylcysteine sulphoxide
Compound Name (Butylsulfinyl)-D-alanine
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 193.077
Formal Charge 0.0
Monoisotopic Mass 193.077
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 193.27
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Esol 1.3044384
Inchi InChI=1S/C7H15NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-,12?/m0/s1
Smiles CCCCS(=O)C[C@@H](C(=O)O)N
Nring 0.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent L-alpha-amino acids

  • 1. Outgoing r'ship FOUND_IN to/from Allium Ampeloprasum (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Allium Angulosum (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Allium Ascalonicum (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Allium Azureum (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Allium Carolinianum (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Allium Cepa (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Allium Chinense (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Allium Consanguineum (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Allium Fistulosum (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Allium Hookeri (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Allium Humile (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Allium Macleanii (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Allium Macrostemon (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Allium Monspessulanum (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Allium Neapolitanum (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Allium Nutans (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Allium Przewalskianum (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Allium Rhabdotum (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Allium Rosenorum (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Allium Schoenoprasum (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Allium Stipitatum (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Allium Stracheyi (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Allium Tuberosum (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Allium Ursinum (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Allium Victorialis (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Allium Wallichii (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Coriandrum Sativum (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Lepidium Sativum (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Pisum Sativum (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Triticum Sativum (Plant) Rel Props:Reference:
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