Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004225

Phytochemical name: Ergothioneine

Synonymous chemical names:
ergothioneine, Ergothioneine, orgothionenine

External chemical identifiers:
CID:CID_5351619, ChEBI:CHEBI:82707, FDASRS:BDZ3DQM98W, SureChEMBL:SCHEMBL188140, MolPort-046-767-503

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Chemical structure information

SMILES:
[O-]C(=O)[C@@H]([N+](C)(C)C)Cc1c[nH]c(=S)[nH]1

InChI:
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1

InChIKey:
SSISHJJTAXXQAX-ZETCQYMHSA-N

DeepSMILES:
[O-]C=O)[C@@H][N+]C)C)C))Ccc[nH]c=S)[nH]5

Functional groups:
CC(=O)[O-], C[N+](C)(C)C, c[nH]c, c=S

Link to spectral information:
MSBNK-UFZ-UA006001, MSBNK-MSSJ-MSJ00865, MSBNK-MSSJ-MSJ00864, MSBNK-MSSJ-MSJ00866, MSBNK-MSSJ-MSJ00862, MSBNK-MSSJ-MSJ00861, MSBNK-MSSJ-MSJ00860, MSBNK-MSSJ-MSJ00863

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
S=c1[nH]cc[nH]1

Scaffold Graph/Node level:
SC1NCCN1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP-Likeness score: 0.096

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Chemical structure download