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COCONUT Compound

5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol

CNP0003196.0 · C27H48O20 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol
IUPAC Name5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-yl]oxy-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-yl]oxymethyl]-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)-2-methyl-tetrahydropyran-3,4-diol
COCONUT IDCNP0003196.0
InChIKeyYJISHJVIRFPGGN-UHFFFAOYSA-N
InChIInChI=1S/C27H48O20/c1-8-13(31)14(32)23(11(6-30)42-8)46-27-20(38)17(35)24(47-26-19(37)16(34)22(40-3)10(5-29)44-26)12(45-27)7-41-25-18(36)15(33)21(39-2)9(4-28)43-25/h8-38H,4-7H2,1-3H3
SMILESCOC1C(CO)OC(OCC2OC(OC3C(CO)OC(C)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(OC)C(O)C2O)C(O)C1O

Properties

Molecular FormulaC27H48O20
Molecular Weight692.66
Exact Mass692.27389
Log P (ALogP)-7.37
TPSA305.60
H-Bond Donors / Acceptors11 / 20
Rotatable Bonds12
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.09
NP-likeness1.35

Classification

NP PathwayCarbohydrates
NP SuperclassSaccharides
NP ClassPolysaccharides
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbohydrates and carbohydrate conjugates

Reported in GR-MAPs Plants

Oryza sativa as “Oryza sativa” in 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.