Chemical Components in the PDB

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REL : Summary

Code

REL

One-letter code

X

Molecule name

D-glucuronic acid

Synonyms

D-Glucuronate
alpha-D-glucofuranuronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 D-glucuronic acid
OpenEye OEToolkits 1.7.6 (2S,3S,4S,5R)-2,3,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexanoic acid

Formula

C6 H10 O7

Formal charge

0

Molecular weight

194.139 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(O)C(O)C(O)C(O)C=O
SMILES CACTVS 3.385 O[CH](C=O)[CH](O)[CH](O)[CH](O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(=O)C(C(C(C(C(=O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O

IUPAC InChI

InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1

IUPAC InChI key

IAJILQKETJEXLJ-QTBDOELSSA-N
REL

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Saccharide

Type description

D-SACCHARIDE

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-26

Last modified at

2020-06-24

Status

Released

Obsoleted

Not Assigned