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COCONUT Compound

Phytic acid

CNP0234211.1 · C6H18O24P6 · View on COCONUT ↗

2D Structure

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Identifiers

NamePhytic acid
IUPAC Name(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate
COCONUT IDCNP0234211.1
InChIKeyIMQLKJBTEOYOSI-GPIVLXJGSA-N
InChIInChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
SMILESO=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O

Properties

Molecular FormulaC6H18O24P6
Molecular Weight660.03
Exact Mass659.86137
Log P (ALogP)-3.13
TPSA400.56
H-Bond Donors / Acceptors12 / 12
Rotatable Bonds12
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.09
NP-likeness0.35

Classification

NP PathwayCarbohydrates
NP SuperclassPolyols
NP ClassCyclitols
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassAlcohols and polyols

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (34)

  1. 10.1002/PCA.2800050505
  2. 10.1006/JFCA.1994.1019
  3. 10.1007/BF01088464
  4. 10.1007/BF01088469
  5. 10.1007/S002170050308
  6. 10.1007/S00425-004-1254-1
  7. 10.1007/S11306-016-1051-4
  8. 10.1016/0031-9422(81)80017-9
  9. 10.1016/0031-9422(82)80121-0
  10. 10.1016/0031-9422(85)80034-0
  11. 10.1016/0031-9422(86)80065-6
  12. 10.1016/0308-8146(95)00238-3
  13. 10.1016/S0031-9422(01)00168-6
  14. 10.1016/s0378-4347(01)00155-4
  15. 10.1021/ACSOMEGA.9B03210
  16. 10.1021/JF00011A007
  17. 10.1021/JF00022A042
  18. 10.1021/JF00023A031
  19. 10.1021/JF00037A004
  20. 10.1021/JF00048A015
  21. 10.1021/JF00049A024
  22. 10.1021/JF073087H
  23. 10.1021/JF9601527
  24. 10.1038/MSB.2011.65
  25. 10.1038/NBT.2488
  26. 10.1038/msb.2011.65
  27. 10.1074/JBC.M605449200
  28. 10.1080/09064719209410193
  29. 10.1093/CARCIN/19.6.1087
  30. 10.1104/PP.83.2.408
  31. 10.1111/J.1365-2621.1983.TB09226.X
  32. 10.1111/J.1365-2621.1995.TB05680.X
  33. 10.1515/ZNC-1998-9-1002
  34. 10.3989/gya.1996.v47.i6.883

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.