Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015909

Phytochemical name: Thioctic acid

Synonymous chemical names:
alpha-lipoic-acid

External chemical identifiers:
CID:CID_864, ChEMBL:CHEMBL33864, ChEBI:CHEBI:16494, FDASRS:73Y7P0K73Y, SureChEMBL:SCHEMBL51065, MolPort-002-461-878

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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

Link to spectral information:
MSBNK-Washington_State_Univ-BML01301, MSBNK-Washington_State_Univ-BML01306, MSBNK-Washington_State_Univ-BML81143, MSBNK-Washington_State_Univ-BML81141, MSBNK-RIKEN_ReSpect-PS021402, MSBNK-Washington_State_Univ-BML81140, MSBNK-RIKEN_ReSpect-PS021401, MSBNK-LCSB-LU101552, MSBNK-LCSB-LU101556, MSBNK-LCSB-LU101555, MSBNK-LCSB-LU101554, MSBNK-LCSB-LU101553, MSBNK-LCSB-LU101551, MSBNK-RIKEN-PR100548

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CSSC1

Scaffold Graph/Node level:
C1CSSC1

Scaffold Graph level:
C1CCCC1

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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

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Chemical structure download