Chemical Components in the PDB

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M8C : Summary

Code

M8C

One-letter code

X

Molecule name

methyl alpha-D-galactopyranuronate

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl alpha-D-galactopyranuronate
OpenEye OEToolkits 1.5.0 methyl (2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

Formula

C7 H12 O7

Formal charge

0

Molecular weight

208.166 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)C1OC(O)C(O)C(O)C1O
SMILES CACTVS 3.341 COC(=O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 COC(=O)C1C(C(C(C(O1)O)O)O)O
Canonical SMILES CACTVS 3.341 COC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 COC(=O)[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O

IUPAC InChI

InChI=1S/C7H12O7/c1-13-7(12)5-3(9)2(8)4(10)6(11)14-5/h2-6,8-11H,1H3/t2-,3+,4+,5-,6-/m0/s1

IUPAC InChI key

DICCNWCUKCYGNF-KGJVWPDLSA-N
M8C

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

Yes

Standard parent

ADA

Defined at

2006-11-15

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned