lipoic acid   Click here for help

GtoPdb Ligand ID: 4822

Synonyms: α-lipoic acid | lipoate | tioctic acid
PDB Ligand
Compound class: Metabolite
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 87.9
Molecular weight 206.04
XLogP 2.07
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC(=O)CCCCC1SSCC1
Isomeric SMILES OC(=O)CCCC[C@H]1SSCC1
InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
InChI Key AGBQKNBQESQNJD-SSDOTTSWSA-N
Transporters Moving this Compound Across a Lipid Membrane
Transporter EC number Reaction Reference
SMVT 1
Ligand mentioned in the following text fields