Chemical Components in the PDB

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CEG : Summary

Code

CEG

One-letter code

X

Molecule name

4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucopyranose

Synonyms

4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-GLUCOSE
4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucose
4,6-O-[(1S)-1-carboxyethylidene]-D-glucose
4,6-O-[(1S)-1-carboxyethylidene]-glucose

Systematic names

ProgramVersionName
ACDLabs 10.04 4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucopyranose
OpenEye OEToolkits 1.5.0 (2S,4aR,6R,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

Formula

C9 H14 O8

Formal charge

0

Molecular weight

250.203 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1(OCC2OC(O)C(O)C(O)C2O1)C
SMILES CACTVS 3.341 C[C]1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O
Canonical SMILES CACTVS 3.341 C[C@@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O)O)O)C(=O)O

IUPAC InChI

InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1

IUPAC InChI key

QVVFNJUJKXWFAU-GLPGPYIRSA-N
CEG

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, beta linking

Type code

ATOMS

Is modified

Yes

Standard parent

BGC

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned