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COCONUT Compound

D-Threitol

CNP0150660.2 · C4H10O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameD-Threitol
IUPAC Name(2~{R},3~{R})-butane-1,2,3,4-tetrol
COCONUT IDCNP0150660.2
CAS2418-52-2, 7493-90-5
InChIKeyUNXHWFMMPAWVPI-QWWZWVQMSA-N
InChIInChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1
SMILESOC[C@@H](O)[C@H](O)CO

Properties

Molecular FormulaC4H10O4
Molecular Weight122.12
Exact Mass122.05791
Log P (ALogP)-2.31
TPSA80.92
H-Bond Donors / Acceptors4 / 4
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.34
NP-likeness1.20

Classification

NP Pathway
NP Superclass
NP Class
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassAlcohols and polyols

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT

References (14)

  1. 10.1002/JSFA.2740500106
  2. 10.1007/S10600-010-9538-0
  3. 10.1007/s10600-010-9538-0
  4. 10.1016/0009-8981(77)90262-5
  5. 10.1016/0031-9422(93)85345-R
  6. 10.1016/J.PHYTOCHEM.2007.07.001
  7. 10.1016/S0031-9422(01)00238-2
  8. 10.1016/S0031-9422(02)00288-1
  9. 10.1021/NP9003883
  10. 10.1086/383204
  11. 10.1248/CPB.47.988
  12. 10.1248/CPB.49.584
  13. 10.1248/CPB.50.501
  14. 10.1590/S0212-16112011000600015

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.