L-Methionine



Compound IDCDAMM00030
Common nameL-Methionine
IUPAC name(2S)-2-amino-4-methylsulfanylbutanoic acid
Molecular formulaC5H11NO2S

Experimental data

Retention time8.85
Adduct[M+H]+
Actual mz150.059
Theoretical mz150.058
Error1.19
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.3523

Identifiers and class information

Inchi keyFFEARJCKVFRZRR-BYPYZUCNSA-N
SmilesCSCCC(C(=O)O)N
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)1
Number of non-conjugated amine groups (#amine)1
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)5
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)149.207
Computed dipole moment(dipole)5.105
Total solvent accessible surface area (SASA)358.7
Hydrophobic component of SASA (FOSA)170.039
Hydrophilic component of SASA (FISA)145.53
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)43.131
Total solvent accesible volume (volume)553.293
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)3.5
Free energy of solvation of dipole (dip^2/V)0.0470962
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0169004
Globularity descriptor (glob)0.908666
Predicted polarizability in cubic angstroms (QPpolrz)12.778
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.352
Predicted octanol/gas partition coefficient (QPlogPoct)10.541
Predicted water/gas partition coefficient (QPlogPw)8.326
Predicted octanol/water partition coefficient (QPlogPo/w)-1.58
Predicted aqueous solubility (QPlogS)-0.647
Conformation-independent predicted aqueous solubility (CIQPlogS)0.051
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-1.929
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)26.082
Predicted brain/blood partition coefficient (QPlogBB)-0.409
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)23.291
Predicted skin permeability, log Kp (QPlogKp)-5.784
PM3 calculated ionization potential (IP(ev))8.982
PM3 calculated electron affinity (EA(eV))-0.199
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-0.907
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)43.043
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)73.103
Number of nitrogen and oxygen atoms (#NandO)3
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P29475NOS1Nitric-oxide synthase, brainT16117SEA
P35228NOS2Nitric oxide synthase, inducibleT02703SEA
P29474NOS3Nitric-oxide synthase, endothelialT06046SEA
P15144ANPEPAminopeptidase NT67272SEA
Q14833GRM4Metabotropic glutamate receptor 4T99402SEA
O00222GRM8Metabotropic glutamate receptor 8T77548SEA
P43005SLC1A1Excitatory amino acid transporter 3T31721SEA
P39086GRIK1Glutamate receptor ionotropic kainate 1T73495SEA
Q13002GRIK2Glutamate receptor ionotropic kainate 2T58178SEA
O15303GRM6Metabotropic glutamate receptor 6T55956SEA
P42261GRIA1Glutamate receptor ionotropic, AMPA 1T33584SEA
Q16478GRIK5Glutamate receptor ionotropic kainate 5T87930SEA
Q13003GRIK3Glutamate receptor ionotropic kainate 3T68876SEA
P42262GRIA2Glutamate receptor ionotropic, AMPA 2T42392SEA
Q9H4A4RNPEPAminopeptidase BT57818SEA
Q16719KYNUKynureninaseT99912SEA
Q07075ENPEPAminopeptidase AT31956SEA
Q01650SLC7A5L-type amino acid transporter 1 (by homology)T48330SEA
P52732KIF11Kinesin-like protein 1T28484SEA
P49356FNTBFarnesyl protein transferaseT13127SEA
P09211GSTP1Glutathione S-transferase PiT21669SEA
P08263GSTA1Glutathione S-transferase A1T17221SEA
P26358DNMT1DNA (cytosine-5)-methyltransferase 1 (by homology)T88304SEA
P04439HLA-AHLA class I histocompatibility antigen A-3T08985SEA
Q8TEK3DOT1LHistone-lysine N-methyltransferase, H3 lysine-79 specificT87686SEA
Q08752PPIDPeptidyl-prolyl cis-trans isomerase DT52447SEA
Q04760GLO1Glyoxalase IT88285SEA
P05089ARG1Arginase-1 (by homology)T63224SEA
P21462FPR1Formyl peptide receptor 1T87831SEA
Q9UBC3DNMT3BDNA (cytosine-5)-methyltransferase 3BT65501SEA
O43463SUV39H1Histone-lysine N-methyltransferase SUV39H1T39519SEA
Q92800EZH1Histone-lysine N-methyltransferase EZH1T17986SEA
P09210GSTA2Glutathione S-transferase A2T53510SEA
Q9UPY5SLC7A11Cystine/glutamate transporterT11615SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
P00480OTCOrnithine transcarbamylaseT52098SEA
P42263GRIA3Glutamate receptor AMPA 3T62391SEA
Q6ZQN7SLCO4C1Organic anion transporter M1T36053SEA
Q86Y97KMT5CHistone-lysine N-methyltransferase KMT5CT68490SEA
P49356FNTBFarnesyl protein transferaseT13127SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T16117DI0173Headache[ICD-11: 8A80-8A84]P29475NOS1
T16117DI0264Migraine[ICD-11: 8A80]P29475NOS1
T02703DI0083Chronic kidney disease[ICD-11: GB61]P35228NOS2
T02703DI0320Osteoarthritis[ICD-11: FA00-FA05]P35228NOS2
T02703DI0375Sepsis[ICD-11: 1G40-1G41]P35228NOS2
T02703DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35228NOS2
T06046DI0287Myocardial infarction[ICD-11: BA41-BA43]P29474NOS3
T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
T99402DI0331Parkinsonism[ICD-11: 8A00]Q14833GRM4
T73495DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P39086GRIK1
T73495DI0396Substance abuse[ICD-11: 6C40]P39086GRIK1
T33584DI0298Neuropathy[ICD-11: 8C0Z]P42261GRIA1
T42392DI0298Neuropathy[ICD-11: 8C0Z]P42262GRIA2
T99912DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q16719KYNU
T99912DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q16719KYNU
T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
T28484DI0012Acute myeloid leukaemia[ICD-11: 2A60]P52732KIF11
T28484DI0172Head and neck cancer[ICD-11: 2D42]P52732KIF11
T28484DI0241Lymphoma[ICD-11: 2A80-2A86]P52732KIF11
T28484DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P52732KIF11
T28484DI0274Multiple myeloma[ICD-11: 2A83]P52732KIF11
T28484DI0321Ovarian cancer[ICD-11: 2C73]P52732KIF11
T28484DI0361Renal cell carcinoma[ICD-11: 2C90]P52732KIF11
T28484DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P52732KIF11
T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
T21669DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P09211GSTP1
T88304DI0012Acute myeloid leukaemia[ICD-11: 2A60]P26358DNMT1
T88304DI0284Myelodysplastic syndrome[ICD-11: 2A37]P26358DNMT1
T88304DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P26358DNMT1
T87686DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q8TEK3DOT1L
T87686DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]Q8TEK3DOT1L
T87686DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q8TEK3DOT1L
T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
T63224DI0258Metabolism inborn error[ICD-11: 5C50]P05089ARG1
T87831DI0333Peptic ulcer[ICD-11: DA61]P21462FPR1
T65501DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UBC3DNMT3B
T17986DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q92800EZH1
T17986DI0238Lung cancer[ICD-11: 2C25]Q92800EZH1
T17986DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]Q92800EZH1
T17986DI0250Mature B-cell lymphoma[ICD-11: 2A85]Q92800EZH1
T17986DI0251Mature T-cell lymphoma[ICD-11: 2A90]Q92800EZH1
T17986DI0361Renal cell carcinoma[ICD-11: 2C90]Q92800EZH1
T17986DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q92800EZH1
T17986DI0423Ureteral cancer[ICD-11: 2C92]Q92800EZH1
T11615DI0054Body-focused behaviour disorder[ICD-11: 6B25]Q9UPY5SLC7A11
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
T52098DI0258Metabolism inborn error[ICD-11: 5C50]P00480OTC
T62391DI0298Neuropathy[ICD-11: 8C0Z]P42263GRIA3
T36053DI0068Cardiac arrhythmia[ICD-11: BC9Z]Q6ZQN7SLCO4C1
T36053DI0175Heart failure[ICD-11: BD10-BD1Z]Q6ZQN7SLCO4C1
T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB

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