Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005366

Phytochemical name: L-Theanine

Synonymous chemical names:
theanine, l-theanine

External chemical identifiers:
CID:CID_439378, ChEMBL:CHEMBL3039113, ChEBI:CHEBI:58128, ZINC:ZINC000001532828, FDASRS:8021PR16QO, SureChEMBL:SCHEMBL190716, MolPort-002-317-364

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Chemical structure information

SMILES:
CCNC(=O)CC[C@@H](C(=O)O)N

InChI:
InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

InChIKey:
DATAGRPVKZEWHA-YFKPBYRVSA-N

DeepSMILES:
CCNC=O)CC[C@@H]C=O)O))N

Functional groups:
CNC(C)=O, CC(=O)O, CN

Link to spectral information:
MSBNK-Keio_Univ-KO002824, MSBNK-Keio_Univ-KO000699, MSBNK-Keio_Univ-KO000700, MSBNK-Keio_Univ-KO000701, MSBNK-Keio_Univ-KO000702, MSBNK-Keio_Univ-KO000703, MSBNK-Keio_Univ-KO002821, MSBNK-Keio_Univ-KO002822, MSBNK-Keio_Univ-KO002823

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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 Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids, Dipeptides

NP-Likeness score: 0.131

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Chemical structure download