9OK

2-(3,4-dihydroxyphenyl)ethyl beta-D-fructofuranoside

Created:	2017-06-19
Last modified:	2020-07-17

Find Related PDB Entry
1 entries where 9OK is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	4
Bond Count	43
Aromatic Bond Count	6

2D diagram of 9OK

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-(3,4-dihydroxyphenyl)ethyl beta-D-fructofuranoside
Synonyms	fructosyl-hydroxytyrosol; 2-(3,4-dihydroxyphenyl)ethyl beta-D-fructoside; 2-(3,4-dihydroxyphenyl)ethyl D-fructoside; 2-(3,4-dihydroxyphenyl)ethyl fructoside
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{S},4~{S},5~{R})-2-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol
Formula	C₁₄ H₂₀ O₈
Molecular Weight	316.304
Type	D-SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC[CH]1O[C](CO)(OCCc2ccc(O)c(O)c2)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1CCOC2(C(C(C(O2)CO)O)O)CO)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@@](CO)(OCCc2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1CCO[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O
InChI	InChI	1.03	InChI=1S/C14H20O8/c15-6-11-12(19)13(20)14(7-16,22-11)21-4-3-8-1-2-9(17)10(18)5-8/h1-2,5,11-13,15-20H,3-4,6-7H2/t11-,12-,13+,14-/m1/s1
InChIKey	InChI	1.03	LKYHMBCDFKCNAO-YIYPIFLZSA-N

Related Resource References

Resource Name	Reference
PubChem	134828585

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.