SA0

2-(hydroxymethyl)phenyl beta-D-glucopyranoside

Created:	2011-10-14
Last modified:	2020-07-17

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2 entries where SA0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	5
Bond Count	39
Aromatic Bond Count	6

2D diagram of SA0

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Chemical Component Summary
Name	2-(hydroxymethyl)phenyl beta-D-glucopyranoside
Synonyms	Salicin; 2-(hydroxymethyl)phenyl beta-D-glucoside; 2-(hydroxymethyl)phenyl D-glucoside; 2-(hydroxymethyl)phenyl glucoside
Systematic Name (OpenEye OEToolkits)	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Formula	C₁₃ H₁₈ O₇
Molecular Weight	286.278
Type	D-SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1c(cccc1)CO)C2OC(C(O)C(O)C2O)CO
SMILES	CACTVS	3.370	OC[CH]1O[CH](Oc2ccccc2CO)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(c(c1)CO)OC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES	CACTVS	3.370	OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.2	c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
InChIKey	InChI	1.03	NGFMICBWJRZIBI-UJPOAAIJSA-N

Related Resource References

Resource Name	Reference
PubChem	439503
ChEMBL	CHEMBL462997
ChEBI	CHEBI:17814

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.