SXX

SINAPINATE

Created:	2004-10-30
Last modified:	2011-06-04

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3 entries where SXX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	6

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Chemical Component Summary
Name	SINAPINATE
Systematic Name (OpenEye OEToolkits)	(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid
Formula	C₁₁ H₁₂ O₅
Molecular Weight	224.21
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)\C=C\c1cc(OC)c(O)c(OC)c1
SMILES	CACTVS	3.341	COc1cc(C=CC(O)=O)cc(OC)c1O
SMILES	OpenEye OEToolkits	1.5.0	COc1cc(cc(c1O)OC)C=CC(=O)O
Canonical SMILES	CACTVS	3.341	COc1cc(\C=C\C(O)=O)cc(OC)c1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1cc(cc(c1O)OC)\C=C\C(=O)O
InChI	InChI	1.03	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
InChIKey	InChI	1.03	PCMORTLOPMLEFB-ONEGZZNKSA-N

Drug Info: DrugBank

DrugBank ID	DB08587
Name	Sinapic acid
Groups	experimental
Description	Sinapic acid is a matrix for matrix-assisted laser desorption technique for protein MW determination. It is also a constituent of propolis.
Synonyms	(E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid trans-sinapic acid Sinapic acid Sinapinate Sinapinic acid
Categories	Acids, Carbocyclic Cinnamates Compounds used in a research, industrial, or household setting Indicators and Reagents Laboratory Chemicals
CAS number	7362-37-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Endo-1,4-beta-xylanase Y	MKNKRVLAKITALVVLLGVFFVLPSNISQLYADYEVVHDTFEVNFDGWCN...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource Name	Reference
PubChem	637775
ChEMBL	CHEMBL109341
ChEBI	CHEBI:77131, CHEBI:15714
CCDC/CSD	WAMFOG, QUHQER, QUHQIV, TIHSAH, QUHQIV01, QUHRAO, DEYRAD, DEYQUW, QUHRES
COD	1520118, 1520119