gluconate   

GtoPdb Ligand ID: 4519

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 5
Topological polar surface area 141.28
Molecular weight 195.05
XLogP -4.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC(C(C(C(C(=O)[O-])O)O)O)O
Isomeric SMILES OCC(C(C(C(C(=O)[O-])O)O)O)O
InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1
InChI Key RGHNJXZEOKUKBD-UHFFFAOYSA-M
Classification
Compound class Natural product or derivative
IUPAC Name
2,3,4,5,6-pentahydroxyhexanoate
International Nonproprietary Names
INN number INN
1322 choline gluconate
Database Links
CAS Registry No. 608-59-3 (source: Scifinder)
GtoPdb PubChem SID 178101244
PubChem CID 4134252
Search Google for chemical match using the InChIKey RGHNJXZEOKUKBD-UHFFFAOYSA-M
Search Google for chemicals with the same backbone RGHNJXZEOKUKBD
Search PubMed clinical trials choline gluconate
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Search UniChem for chemical match using the InChIKey RGHNJXZEOKUKBD-UHFFFAOYSA-M
Search UniChem for chemicals with the same backbone RGHNJXZEOKUKBD
Wikipedia Gluconate