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COCONUT Compound

97-67-6

CNP0152510.1 · C4H6O5 · View on COCONUT ↗

2D Structure

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Identifiers

Name97-67-6
IUPAC Name(2~{S})-2-hydroxybutanedioic acid
COCONUT IDCNP0152510.1
CAS26999-59-7
InChIKeyBJEPYKJPYRNKOW-REOHCLBHSA-N
InChIInChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
SMILESO=C(O)C[C@H](O)C(=O)O

Properties

Molecular FormulaC4H6O5
Molecular Weight134.09
Exact Mass134.02152
Log P (ALogP)-1.09
TPSA94.83
H-Bond Donors / Acceptors3 / 3
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.46
NP-likeness1.53

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP ClassDicarboxylic acids
Chemical SuperclassOrganic acids and derivatives
Chemical ClassHydroxy acids and derivatives
Chemical SubclassBeta hydroxy acids and derivatives

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Emblica officinalis as “Phyllanthus emblica” in COCONUT

References (47)

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  4. 10.1007/BF00164476
  5. 10.1007/BF00711898
  6. 10.1007/BF01909325
  7. 10.1007/BF01916508
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  9. 10.1007/S10600-007-0161-7
  10. 10.1007/S10600-008-0023-Y
  11. 10.1007/S10600-009-9180-X
  12. 10.1007/S10600-009-9405-Z
  13. 10.1007/S11306-016-1051-4
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  16. 10.1016/0031-9422(90)85107-Q
  17. 10.1016/0031-9422(96)00146-X
  18. 10.1016/J.FOODRES.2017.10.005
  19. 10.1016/J.PLAPHY.2018.04.029
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  22. 10.1016/S0140-6736(49)91289-1
  23. 10.1016/S0889-1575(02)91071-9
  24. 10.1016/j.synbio.2020.06.009
  25. 10.1021/CB3004226
  26. 10.1021/JF020280X
  27. 10.1021/JF0205110
  28. 10.1023/B:CONC.0000039145.63701.2F
  29. 10.1038/NBT.2488
  30. 10.1042/BJ0311820
  31. 10.1055/S-0030-1249833
  32. 10.1073/pnas.1114410109
  33. 10.1080/14786419.2011.586638
  34. 10.1128/JB.171.6.3494-3503.1989
  35. 10.1248/CPB.42.2565
  36. 10.1248/CPB.49.537
  37. 10.1271/BBB.58.380
  38. 10.1371/JOURNAL.PONE.0028806
  39. 10.1515/BCHM2.1922.122.1-3.46
  40. 10.1515/BCHM2.1923.129.1-3.80

Showing 40 of 47. See all references on COCONUT.

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.