Chemical Components in the PDB

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SA0 : Summary

Code

SA0

One-letter code

X

Molecule 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 names

ProgramVersionName
ACDLabs 12.01 2-(hydroxymethyl)phenyl beta-D-glucopyranoside
OpenEye OEToolkits 1.7.2 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol

Formula

C13 H18 O7

Formal charge

0

Molecular weight

286.278 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

NGFMICBWJRZIBI-UJPOAAIJSA-N
SA0

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

BGC

Defined at

2011-10-14

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned