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Summary Geometry Related PDB entries

SGS

Summary

Name:	(E)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2H-PYRAN-2-YL 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)ACRYLATE
Synonyms:	1-O-SINAPOYL-BETA-D-GLUCOSE
Formula:	C17 H22 O10
Formal charge:	0
Formula weight:	386.351 Da
Component type:	D-SACCHARIDE

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-beta-D-glucopyranose
OpenEye OEToolkits	1.5.0	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC1OC(C(O)C(O)C1O)CO)\C=C\c2cc(OC)c(O)c(OC)c2
SMILES_CANONICAL	CACTVS	3.341	COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
SMILES	CACTVS	3.341	COc1cc(C=CC(=O)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc(OC)c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cc(cc(c1O)OC)\C=C\C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
SMILES	OpenEye OEToolkits	1.5.0	COc1cc(cc(c1O)OC)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1
InChIKey	InChI	1.03	XRKBRPFTFKKHEF-DGDBGZAXSA-N

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PDB entries from 2024-07-24

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