Chemical Components in the PDB

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SGS : Summary

Code

SGS

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
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

Formula

C17 H22 O10

Formal charge

0

Molecular weight

386.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC1OC(C(O)C(O)C1O)CO)\C=C\c2cc(OC)c(O)c(OC)c2
SMILES CACTVS 3.341 COc1cc(C=CC(=O)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc(OC)c1O
SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1O)OC)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES 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
Canonical SMILES 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

IUPAC InChI

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

IUPAC InChI key

XRKBRPFTFKKHEF-DGDBGZAXSA-N
SGS

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Saccharide

Type description

D-SACCHARIDE

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-13

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned