Chemical Components in the PDB

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OTU : Summary

Code

OTU

One-letter code

X

Molecule name

3-O-alpha-D-glucopyranosyl-D-fructose

Synonyms

3-O-alpha-D-glucosyl-D-fructose
3-O-D-glucosyl-D-fructose
3-O-glucosyl-D-fructose

Systematic names

ProgramVersionName
ACDLabs 12.01 3-O-alpha-D-glucopyranosyl-D-fructose
OpenEye OEToolkits 1.7.2 (3S,4R,5R)-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1,4,5,6-tetrakis(oxidanyl)hexan-2-on e

Formula

C12 H22 O11

Formal charge

0

Molecular weight

342.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C(OC1OC(C(O)C(O)C1O)CO)C(O)C(O)CO)CO
SMILES CACTVS 3.370 OC[CH](O)[CH](O)[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)C(=O)CO
SMILES OpenEye OEToolkits 1.7.2 C(C1C(C(C(C(O1)OC(C(C(CO)O)O)C(=O)CO)O)O)O)O
Canonical SMILES CACTVS 3.370 OC[C@@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CO
Canonical SMILES OpenEye OEToolkits 1.7.2 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]([C@@H]([C@@H](CO)O)O)C(=O)CO)O)O)O)O

IUPAC InChI

InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1

IUPAC InChI key

RULSWEULPANCDV-PIXUTMIVSA-N
OTU

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

GLC

Defined at

2011-11-01

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned