Theanine
PubChem CID: 439378
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| Compound Synonyms | L-Theanine, Theanine, 3081-61-6, N-Ethyl-L-glutamine, Theanin, Suntheanine, (S)-2-Amino-5-(ethylamino)-5-oxopentanoic acid, N5-Ethyl-L-glutamine, CCRIS 7326, C7H14N2O3, L-gamma-Glutamylethylamide, N(5)-ethyl-L-glutamine, N-gamma-Ethyl-L-glutamine, EINECS 221-379-0, NSC 21308, UNII-8021PR16QO, (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid, HSDB 8166, 8021PR16QO, THEANINE, L-, NSC-21308, CHEBI:17394, DTXSID80184817, L-THEANINE (USP-RS), L-THEANINE [USP-RS], NSC21308, MFCD00059653, L-Theamine, L-Glutamic acid-gamma-ethylamide, (+)-Theanine, N-Ethyl L-glutamine, N?-Ethyl-L-glutamine, H-Glu(NHEt)-OH, L-glutamic acid gamma-, L-Theanine (Standard), THEANINE [MI], THEANINE [VANDF], Spectrum2_001693, Spectrum3_001137, Spectrum4_001984, Spectrum5_000897, Glutamine, N-gamma-ethyl-, THEANINE [WHO-DD], Glutamine, N-ethyl-, L-, BSPBio_002633, KBioGR_002514, SCHEMBL190716, SPECTRUM1505254, SPBio_001646, L-glutamic acid g-(ethylamide), CHEMBL3039113, KBio3_002133, L-Glutamic acid ?-(ethylamide), DTXCID20107308, L-Theanine, >=98% (HPLC), BCP28252, CCG-38778, HB0612, HY-15121R, s3852, AKOS016842508, DB12444, FT28192, L-Theanine (Ngamma-ethyl-L-glutamine), SDCCGMLS-0066811.P001, NCGC00178565-01, AC-23939, AS-12265, HY-15121, CS-0003777, NS00019893, T0954, (2S)-2-amino-4-(ethylcarbamoyl)butanoic acid, A11378, C01047, EN300-1168664, (2S)-2-amino-5-(ethylamino)-5-oxopentanoicacid, L-Glutamic Acid -ethyl amide, N-Ethyl-L-glutamine, Q909931, SR-05000002409, SR-05000002409-1, Z1741979091, C6B5A580-D410-4464-ADB8-543860137D4C, L-Theanine, United States Pharmacopeia (USP) Reference Standard, 221-379-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Aminoacids, Dipeptides |
| Deep Smiles | CCNC=O)CC[C@@H]C=O)O))N |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 170.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.6 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14N2O3 |
| Inchi Key | DATAGRPVKZEWHA-YFKPBYRVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | N5-Ethyl-L-glutamine, gamma-Glutamylethylamide, Theanine, (D)-isomer, L-Glutamic acid-gamma-ethylamide, Theanine, (DL)-isomer, delta-Glutamylethylamide, Theanine, (L)-isomer, (+)-Theanine, L-gamma-Glutamylethylamide, L-Γ-glutamylethylamide, N-gamma-Ethyl-L-glutamine, N-Γ-ethyl-L-glutamine, Nγ-ethyl-L-glutamine, Suntheanine, Theanin, N(5)-Ethyl-L-glutamine, Theanine, L-Theanine, l-theanine, theanine |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN, CNC(C)=O |
| Compound Name | Theanine |
| Kingdom | Organic compounds |
| Exact Mass | 174.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 174.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| 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 |
| Smiles | CCNC(=O)CC[C@@H](C(=O)O)N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Glutamine and derivatives |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22039897