Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000169

Phytochemical name: Betaine

Synonymous chemical names:
trimethylglycine, betain, lycine, betaine, glycine-betaine, glycine betaine

External chemical identifiers:
CID:CID_247, ChEMBL:CHEMBL1182, ChEBI:CHEBI:17750, FDASRS:3SCV180C9W, SureChEMBL:SCHEMBL7739, MolPort-003-926-438

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Chemical structure information

SMILES:
[O-]C(=O)C[N+](C)(C)C

InChI:
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

InChIKey:
KWIUHFFTVRNATP-UHFFFAOYSA-N

DeepSMILES:
[O-]C=O)C[N+]C)C)C

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

Link to spectral information:
MSBNK-MSSJ-MSJ00826, MSBNK-MetaboLights-ML004201, MSBNK-RIKEN-PR100443, MSBNK-RIKEN-PR100444, MSBNK-RIKEN_ReSpect-PS115206, MSBNK-RIKEN_ReSpect-PS115204, MSBNK-RIKEN_ReSpect-PS115202, MSBNK-RIKEN_ReSpect-PS115203, MSBNK-RIKEN_ReSpect-PS115205, MSBNK-RIKEN_ReSpect-PS115201, MSBNK-MSSJ-MSJ00825, MSBNK-Keio_Univ-KO002505, MSBNK-MSSJ-MSJ00823, MSBNK-MSSJ-MSJ00822, MSBNK-MSSJ-MSJ00821, MSBNK-MSSJ-MSJ00820, MSBNK-Keio_Univ-KO002506, MSBNK-Keio_Univ-KO002504, MSBNK-Keio_Univ-KO002503, MSBNK-Keio_Univ-KO002502, MSBNK-IPB_Halle-PB001709, MSBNK-IPB_Halle-PB001708, MSBNK-MSSJ-MSJ00824

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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: 0.12

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Chemical structure download