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COCONUT Compound

RAFFINOSE

CNP0246211.1 · C18H32O16 · View on COCONUT ↗

2D Structure

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Identifiers

NameRAFFINOSE
IUPAC Name(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
COCONUT IDCNP0246211.1
CAS512-69-6
InChIKeyMUPFEKGTMRGPLJ-ZQSKZDJDSA-N
InChIInChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
SMILESOC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

Properties

Molecular FormulaC18H32O16
Molecular Weight504.44
Exact Mass504.16903
Log P (ALogP)-7.57
TPSA268.68
H-Bond Donors / Acceptors11 / 16
Rotatable Bonds8
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.15
NP-likeness1.77

Classification

NP PathwayCarbohydrates
NP SuperclassSaccharides
NP ClassDisaccharides
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassEthers

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (45)

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  6. 10.1007/BF00580014
  7. 10.1007/BF00580015
  8. 10.1007/BF00630423
  9. 10.1007/BF01088464
  10. 10.1007/BF01088469
  11. 10.1007/BF01100201
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  15. 10.1016/0889-1575(88)90035-X
  16. 10.1016/S0021-9673(98)00542-1
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  18. 10.1016/S0176-1617(11)81569-5
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  23. 10.1021/JF4018492
  24. 10.1021/JF60197A017
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  26. 10.1055/S-0028-1099548
  27. 10.1055/S-0028-1099567
  28. 10.1071/CH9720677
  29. 10.1071/ch9720677
  30. 10.1080/00021369.1987.10868063
  31. 10.1080/10826079408013763
  32. 10.1080/10826079608006294
  33. 10.1089/ind.2013.0013
  34. 10.1104/PP.71.3.703
  35. 10.1111/J.1365-2621.1981.TB03018.X
  36. 10.1111/J.1365-2621.1983.TB09203.X
  37. 10.1111/J.1365-2621.1983.TB09208.X
  38. 10.1111/j.1750-3841.2008.00716.x
  39. 10.1201/9780203022320.CH4
  40. 10.1248/CPB.47.1725

Showing 40 of 45. 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.