Summary

IMPPAT Phytochemical identifier: IMPHY006969

Phytochemical name: Thioctic acid

Synonymous chemical names:
alpha-lipoic-acid

External chemical identifiers:
CID:864, ChEMBL:CHEMBL33864, ChEBI:16494, FDASRS:73Y7P0K73Y, SureChEMBL:SCHEMBL51065, MolPort-002-461-878

---

Chemical structure information

SMILES:
OC(=O)CCCCC1SSCC1

InChI:
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)

InChIKey:
AGBQKNBQESQNJD-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCCCCSSCC5

Functional groups:
CC(=O)O, CSSC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CSSC1

Scaffold Graph/Node level:
C1CSSC1

Scaffold Graph level:
C1CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dithiolanes

ClassyFire Subclass: Lipoic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Thia fatty acids

NP-Likeness score: 0.934

---

Chemical structure download