Ketcher 11211914522D 1   1.00000     0.00000     0

 12 11  0     1  0            999 V2000
   14.1676   -5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7035   -5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1676   -4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3016   -5.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8375   -5.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4355   -5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5695   -5.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7035   -4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3016   -6.5268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0336   -5.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714   -5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1055   -5.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  2  7  1  0     0  0
  2  5  1  0     0  0
  2  8  2  0     0  0
  4  6  1  0     0  0
  4  9  1  1     0  0
  6  7  1  0     0  0
 10  1  1  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
M  END
> <ID>
CHEBI:17394

> <NAME>
N(5)-ethyl-L-glutamine

> <DEFINITION>
A N5-alkylglutamine where the alkyl group is ethyl. It has been isolated from green tea.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:21845; CHEBI:7397; CHEBI:12651

> <SYNONYM>
N5-Ethyl-L-glutamine; L-Theanine; L-theanine

> <IUPAC_NAME>
N(5)-ethyl-L-glutamine; (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid

> <FORMULA>
C7H14N2O3

> <MASS>
174.200

> <MONOISOTOPIC_MASS>
174.10044

> <CHARGE>
0

> <SMILES>
C(=O)([C@H](CCC(NCC)=O)N)O

> <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

> <CAS_REGISTRY_NUMBER>
3081-61-6

> <REAXYS_REGISTRY_NUMBER>
1725586

> <CHEMIDPLUS>
3081-61-6

> <KEGG_COMPOUND_ACCESSION>
C01047

> <PDBECHEM_ACCESSION>
85G

> <WIKIPEDIA_ACCESSION>
L-theanine

> <PUBMED_CITATION>
20416364; 22422488; 23096008; 23097345; 23395732; 24304633

$$$$