55B

4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol

Created:	2015-07-27
Last modified:	2020-05-26

Find Related PDB Entry
3 entries where 55B 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	29
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	6

2D diagram of 55B

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol
Synonyms	Sinapyl alcohol; sinapoyl alcohol
Systematic Name (OpenEye OEToolkits)	2,6-dimethoxy-4-[(E)-3-oxidanylprop-1-enyl]phenol
Formula	C₁₁ H₁₄ O₄
Molecular Weight	210.226
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1cc(cc(c1O)OC)\C=C\CO
SMILES	CACTVS	3.385	COc1cc(C=CCO)cc(OC)c1O
SMILES	OpenEye OEToolkits	1.9.2	COc1cc(cc(c1O)OC)C=CCO
Canonical SMILES	CACTVS	3.385	COc1cc(\C=C\CO)cc(OC)c1O
Canonical SMILES	OpenEye OEToolkits	1.9.2	COc1cc(cc(c1O)OC)/C=C/CO
InChI	InChI	1.03	InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+
InChIKey	InChI	1.03	LZFOPEXOUVTGJS-ONEGZZNKSA-N

Related Resource References

Resource Name	Reference
PubChem	5280507
ChEMBL	CHEMBL1800816
ChEBI	CHEBI:64557, CHEBI:28813

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.