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COCONUT Compound

taurine

CNP0178735.0 · C2H7NO3S · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nametaurine
IUPAC Name2-aminoethanesulfonic acid
COCONUT IDCNP0178735.0
CAS107-35-7
InChIKeyXOAAWQZATWQOTB-UHFFFAOYSA-N
InChIInChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
SMILESNCCS(=O)(=O)O

Properties

Molecular FormulaC2H7NO3S
Molecular Weight125.15
Exact Mass125.01466
Log P (ALogP)-1.17
TPSA80.39
H-Bond Donors / Acceptors2 / 3
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.46
NP-likeness0.61

Classification

NP Pathway
NP Superclass
NP Class
Chemical SuperclassOrganic acids and derivatives
Chemical ClassOrganic sulfonic acids and derivatives
Chemical SubclassOrganosulfonic acids and derivatives

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Cestrum nocturnum as “Cestrum nocturnum” in COCONUT

References (32)

  1. 10.1002/CJOC.19910090207
  2. 10.1007/BF00574361
  3. 10.1007/BF00601303
  4. 10.1007/S11306-012-0464-Y
  5. 10.1007/S11306-016-1051-4
  6. 10.1016/0031-9422(89)80290-0
  7. 10.1016/0031-9422(90)85226-6
  8. 10.1016/0031-9422(91)85044-Z
  9. 10.1016/0031-9422(96)00199-9
  10. 10.1016/0041-0101(89)90038-X
  11. 10.1016/0378-8741(96)01416-X
  12. 10.1016/J.BMC.2007.07.032
  13. 10.1016/J.POSTHARVBIO.2013.11.004
  14. 10.1016/S0031-9422(00)81768-9
  15. 10.1016/S0031-9422(00)88402-2
  16. 10.1016/S0031-9422(00)97805-1
  17. 10.1016/S0031-9422(97)00744-9
  18. 10.1016/S0076-6879(07)28025-5
  19. 10.1021/JF00017A016
  20. 10.1021/JM031092G
  21. 10.1021/NP50070A024
  22. 10.1021/NP900204Q
  23. 10.1038/MSB.2011.65
  24. 10.1038/NBT.2488
  25. 10.1055/S-0028-1100051
  26. 10.1055/S-1999-14037
  27. 10.1071/CH9891427
  28. 10.1093/pcp/pcn183
  29. 10.1128/AEM.70.5.2734-2740.2004
  30. 10.1271/BBB1961.50.1887
  31. 10.1515/BCHM2.1913.85.3.231
  32. 10.1523/JNEUROSCI.3996-07.2008

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.