L-Glutamic acid



Compound IDCDAMM00378
Common nameL-Glutamic acid
IUPAC name(2S)-2-aminopentanedioic acid
Molecular formulaC5H9NO4

Experimental data

Retention time6.553
Adduct[M+H]+
Actual mz148.061
Theoretical mz148.06
Error4.49
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.1

Identifiers and class information

Inchi keyWHUUTDBJXJRKMK-VKHMYHEASA-N
SmilesO=C(O)CCC(N)C(=O)O
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)3
Number of non-conjugated amine groups (#amine)1
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)2
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)-2
Molecular weight (mol_MW)147.13
Computed dipole moment(dipole)2.601
Total solvent accessible surface area (SASA)334.504
Hydrophobic component of SASA (FOSA)80.586
Hydrophilic component of SASA (FISA)253.918
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)511.848
Number of hydrogen bond donors (donorHB)4
Number of hydrogen bond acceptors (accptHB)5
Free energy of solvation of dipole (dip^2/V)0.0132152
Index of cohesive interaction in solids (ACxDN^.5/SA)0.029895
Globularity descriptor (glob)0.925107
Predicted polarizability in cubic angstroms (QPpolrz)11.12
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.755
Predicted octanol/gas partition coefficient (QPlogPoct)12.114
Predicted water/gas partition coefficient (QPlogPw)11.932
Predicted octanol/water partition coefficient (QPlogPo/w)-3.017
Predicted aqueous solubility (QPlogS)0.049
Conformation-independent predicted aqueous solubility (CIQPlogS)0.326
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)0.145
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.62
Predicted brain/blood partition coefficient (QPlogBB)-1.317
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.302
Predicted skin permeability, log Kp (QPlogKp)-7.782
PM3 calculated ionization potential (IP(ev))10.528
PM3 calculated electron affinity (EA(eV))-0.786
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)-1.211
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)5.558
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)123.978
Number of nitrogen and oxygen atoms (#NandO)5
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

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
P24046GABRR1GABA receptor rho-1 subunitT99665SEA
O75899GABBR2GABA-B receptorT42446SEA
P09960LTA4HLeukotriene A4 hydrolaseT03691SEA
P48066SLC6A11GABA transporter 3T38200SEA
O75899GABBR2GABA-B receptorT42446SEA
P0DMS8ADORA3Adenosine A3 receptorT36059SwissTargetPrediction
Q14833GRM4Metabotropic glutamate receptor 4T99402SwissTargetPrediction and SEA
P41594GRM5Metabotropic glutamate receptor 5T99347SwissTargetPrediction
O00222GRM8Metabotropic glutamate receptor 8T77548SwissTargetPrediction and SEA
Q14831GRM7Metabotropic glutamate receptor 7T61243SwissTargetPrediction
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P43004SLC1A2Excitatory amino acid transporter 2T95438SwissTargetPrediction
P43005SLC1A1Excitatory amino acid transporter 3T31721SwissTargetPrediction and SEA
P39086GRIK1Glutamate receptor ionotropic kainate 1T73495SwissTargetPrediction and SEA
Q13002GRIK2Glutamate receptor ionotropic kainate 2T58178SwissTargetPrediction and SEA
Q14832GRM3Metabotropic glutamate receptor 3T02719SwissTargetPrediction
O15303GRM6Metabotropic glutamate receptor 6T55956SwissTargetPrediction and SEA
Q14416GRM2Metabotropic glutamate receptor 2T62820SwissTargetPrediction
P42261GRIA1Glutamate receptor ionotropic, AMPA 1T33584SwissTargetPrediction and SEA
P48058GRIA4Glutamate receptor ionotropic, AMPA 4T96235SwissTargetPrediction
Q16478GRIK5Glutamate receptor ionotropic kainate 5T87930SwissTargetPrediction and SEA
Q13003GRIK3Glutamate receptor ionotropic kainate 3T68876SwissTargetPrediction and SEA
P42262GRIA2Glutamate receptor ionotropic, AMPA 2T42392SwissTargetPrediction and SEA
Q9H4A4RNPEPAminopeptidase BT57818SEA
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
P07101THTyrosine 3-hydroxylaseT62390SEA
Q16719KYNUKynureninaseT99912SEA
Q07075ENPEPAminopeptidase AT31956SEA
Q01650SLC7A5L-type amino acid transporter 1 (by homology)T48330SEA
P52732KIF11Kinesin-like protein 1T28484SEA
P41229KDM5CLysine-specific demethylase 5CT85540SEA
P09211GSTP1Glutathione S-transferase PiT21669SEA
P08263GSTA1Glutathione S-transferase A1T17221SEA
Q9Y2K7KDM2ALysine-specific demethylase 2AT71949SEA
Q9Y3Q0NAALAD2NAALADase IIT70036SEA
Q92820GGHGamma-glutamyl hydrolaseT71646SEA
Q04760GLO1Glyoxalase IT88285SEA
Q9UPP1PHF8Histone lysine demethylase PHF8T00933SEA
P05089ARG1Arginase-1 (by homology)T63224SEA
P09210GSTA2Glutathione S-transferase A2T53510SEA
Q9UPY5SLC7A11Cystine/glutamate transporterT11615SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
Q9Y4G9PCSK6Proprotein convertase subtilisin/kexin type 6T86503SEA
Q9UN88GABRQGABA(A) receptor thetaT15161SEA
O60603TLR2Toll-like receptor 2T82078SEA
P00480OTCOrnithine transcarbamylaseT52098SEA
P42263GRIA3Glutamate receptor AMPA 3T62391SEA
Q16348PEPT2Solute carrier family 15 member 2T52067SEA
Q6ZQN7SLCO4C1Organic anion transporter M1T36053SEA

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
T42446DI0117Depression[ICD-11: 6A70-6A7Z]O75899GABBR2
T42446DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]O75899GABBR2
T42446DI0275Multiple sclerosis[ICD-11: 8A40]O75899GABBR2
T42446DI0290Narcolepsy[ICD-11: 7A20]O75899GABBR2
T03691DI0012Acute myeloid leukaemia[ICD-11: 2A60]P09960LTA4H
T38200DI0207Indeterminate colitis[ICD-11: DD72]P48066SLC6A11
T42446DI0117Depression[ICD-11: 6A70-6A7Z]O75899GABBR2
T42446DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]O75899GABBR2
T42446DI0275Multiple sclerosis[ICD-11: 8A40]O75899GABBR2
T42446DI0290Narcolepsy[ICD-11: 7A20]O75899GABBR2
T36059DI0351Psoriasis[ICD-11: EA90]P0DMS8ADORA3
T36059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P0DMS8ADORA3
T99402DI0331Parkinsonism[ICD-11: 8A00]Q14833GRM4
T99347DI0152Fragile X chromosome[ICD-11: LD55]P41594GRM5
T99347DI0331Parkinsonism[ICD-11: 8A00]P41594GRM5
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T73495DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P39086GRIK1
T73495DI0396Substance abuse[ICD-11: 6C40]P39086GRIK1
T02719DI0370Schizophrenia[ICD-11: 6A20]Q14832GRM3
T62820DI0025Alzheimer disease[ICD-11: 8A20]Q14416GRM2
T62820DI0051Bipolar disorder[ICD-11: 6A60]Q14416GRM2
T62820DI0116Dengue fever[ICD-11: 1D2Z]Q14416GRM2
T62820DI0117Depression[ICD-11: 6A70-6A7Z]Q14416GRM2
T62820DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]Q14416GRM2
T62820DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]Q14416GRM2
T62820DI0308Obesity[ICD-11: 5B80-5B81]Q14416GRM2
T62820DI0354Psychotic disorder[ICD-11: 6A20-6A25]Q14416GRM2
T62820DI0370Schizophrenia[ICD-11: 6A20]Q14416GRM2
T33584DI0298Neuropathy[ICD-11: 8C0Z]P42261GRIA1
T96235DI0298Neuropathy[ICD-11: 8C0Z]P48058GRIA4
T42392DI0298Neuropathy[ICD-11: 8C0Z]P42262GRIA2
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T62390DI0019Adrenomedullary hyperfunction[ICD-11: 5A75]P07101TH
T62390DI0306Nutritional deficiency[ICD-11: 5B50-5B71]P07101TH
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
T21669DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P09211GSTP1
T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
T63224DI0258Metabolism inborn error[ICD-11: 5C50]P05089ARG1
T11615DI0054Body-focused behaviour disorder[ICD-11: 6B25]Q9UPY5SLC7A11
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2
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

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