Exact Mass: 207.0983
Exact Mass Matches: 207.0983
Found 500 metabolites which its exact mass value is equals to given mass value 207.0983,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
N-Acetyl-L-phenylalanine
N-Acetyl-L-phenylalanine or N-Acetylphenylalanine, belongs to the class of organic compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetyl-L-phenylalanine can also be classified as an alpha amino acid or a derivatized alpha amino acid. Technically, N-Acetyl-L-phenylalanine is a biologically available N-terminal capped form of the proteinogenic alpha amino acid L-phenylalanine. N-acetyl amino acids can be produced either via direct synthesis of specific N-acetyltransferases or via the proteolytic degradation of N-acetylated proteins by specific hydrolases. N-terminal acetylation of proteins is a widespread and highly conserved process in eukaryotes that is involved in protection and stability of proteins (PMID: 16465618). About 85\\\\% of all human proteins and 68\\\\% of all yeast proteins are acetylated at their N-terminus (PMID: 21750686). Several proteins from prokaryotes and archaea are also modified by N-terminal acetylation. The majority of eukaryotic N-terminal-acetylation reactions occur through N-acetyltransferase enzymes or NAT’s (PMID: 30054468). These enzymes consist of three main oligomeric complexes NatA, NatB, and NatC, which are composed of at least a unique catalytic subunit and one unique ribosomal anchor. The substrate specificities of different NAT enzymes are mainly determined by the identities of the first two N-terminal residues of the target protein. The human NatA complex co-translationally acetylates N-termini that bear a small amino acid (A, S, T, C, and occasionally V and G) (PMID: 30054468). NatA also exists in a monomeric state and can post-translationally acetylate acidic N-termini residues (D-, E-). NatB and NatC acetylate N-terminal methionine with further specificity determined by the identity of the second amino acid. N-acetylated amino acids, such as N-acetylphenylalanine can be released by an N-acylpeptide hydrolase from peptides generated by proteolytic degradation (PMID: 16465618). In addition to the NAT enzymes and protein-based acetylation, N-acetylation of free phenylalanine can also occur. In particular, N-Acetyl-L-phenylalanine can be biosynthesized from L-phenylalanine and acetyl-CoA by the enzyme phenylalanine N-acetyltransferase (EC 2.3.1.53). N-Acetyl-L-phenylalanine is a potential uremic toxin and is considered as a hazardous amphipathic metabolite of phenylalanine (PMID: 4038506). Many N-acetylamino acids, including N-acetylphenylalanine, are classified as uremic toxins (PMID: 26317986; PMID: 20613759). Uremic toxins are a diverse group of endogenously produced molecules that, if not properly cleared or eliminated by the kidneys, can cause kidney damage, cardiovascular disease and neurological deficits (PMID: 18287557). N-Acetyl-L-phenylalanine appears in large amount in urine of patients with phenylketonuria (PKU), which is a human genetic disorder due to the lack of phenylalanine hydroxylase, the enzyme necessary to metabolize phenylalanine to tyrosine (PMID: 3473611). N-Acetyl-L-phenylalanine is a product of enzyme phenylalanine N-acetyltransferase [EC 2.3.1.53] which is found in the phenylalanine metabolism pathway. N-Acetyl-L-phenylalanine is produced for medical, feed, and nutritional applications such as in the preparation of aspartame. Afalanine (N-Acetyl-DL-phenylalanine) is also approved for use as an antidepressant. Acetylphenylalanine is a hazardous amphipathic metabolite of phenylalanine. It appears in large amount in urine of patients with phenylketonuria which is a human genetic disorder due to the lack of phenylalanine hydroxylase, the enzyme necessary to metabolize phenylalanine to tyrosine. Acetylphenylalanine is a product of enzyme phenylalanine N-acetyltransferase [EC 2.3.1.53] in the pathway phenylalanine metabolism. (KEGG; Wikipedia) [HMDB] N-Acetyl-L-phenylalanine (N-Acetylphenylalanine), the principal acylamino acid in Escherichia coli, is synthesized from L-phenylalanine and acetyl-CoA[1].
Miglitol
Miglitol is an oral anti-diabetic drug that acts by inhibiting the ability of the patient to breakdown complex carbohydrates into glucose. It is primarily used in diabetes mellitus type 2 for establishing greater glycemic control by preventing the digestion of carbohydrates (such as disaccharides, oligosaccharides, and polysaccharides) into monosaccharides which can be absorbed by the body. Miglitol inhibits glycoside hydrolase enzymes called alpha-glucosidases. Since miglitol works by preventing digestion of carbohydrates, it lowers the degree of postprandial hyperglycemia. It must be taken at the start of main meals to have maximal effect. Its effect will depend on the amount of non-monosaccharide carbohydrates in a persons diet. In contrast to acarbose (another alpha-glucosidase inhibitor), miglitol is systemically absorbed; however, it is not metabolized and is excreted by the kidneys. A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BF - Alpha glucosidase inhibitors D007004 - Hypoglycemic Agents > D065089 - Glycoside Hydrolase Inhibitors C471 - Enzyme Inhibitor > C2846 - Glucosidase Inhibitor D004791 - Enzyme Inhibitors
Dihydrolipoamide
Dihydrolipoamide is an intermediate in glycolysis/gluconeogenesis, citrate cycle (TCA cycle), alanine, aspartate and pyruvate metabolism, and valine, leucine and isoleucine degradation (KEGG ID C00579). It is converted to lipoamide via the enzyme dihydrolipoamide dehydrogenase [EC:1.8.1.4]. Dihydrolipoamide is also a substrate of enzyme Acyltransferases [EC 2.3.1.-]. (KEGG) [HMDB]. Dihydrolipoamide is found in many foods, some of which are enokitake, mugwort, welsh onion, and tea. Dihydrolipoamide is an intermediate in glycolysis/gluconeogenesis, citrate cycle (TCA cycle), alanine, aspartate and pyruvate metabolism, and valine, leucine and isoleucine degradation (KEGG ID C00579). It is converted to lipoamide via the enzyme dihydrolipoamide dehydrogenase [EC:1.8.1.4]. Dihydrolipoamide is also a substrate of enzyme Acyltransferases [EC 2.3.1.-]. (KEGG).
Cantleyine
Fenobucarb
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (also known as NNK) is a potent tobacco-specific nitrosamine derived from nicotine. It plays a key role in human tobacco-related cancers (PMID:24830349). NNK is found in cured tobacco and is also produced during its burning or combustion in cigarettes. NNK is abundantly present in cigarette smoke (20-280 ng/cigarette). Electronic cigarettes (e-cigarettes) do not convert nicotine to NNK due to their lower operating temperatures. NNK is a procarcinogen. This means it must be activated by cytochrome P450 enzymes (CYP2A6 and CYP2B6) to become a carcinogen (PMID:24830349). NNK can also be activated by myeloperoxidase (MPO) and epoxide hydrolase (EPHX1). All activation processes lead to the formation of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol from NNK, which is called NNAL (PMID:24830349). NNAL can be detoxified via glucuronidation via glucuronidases. Once NNK is activated to NNAL, this compound initiates a cascade of signalling pathways (for example ERK1/2, NFκB, PI3K/Akt, MAPK, FasL, K-ras), resulting in uncontrolled cellular proliferation and tumorigenesis. NNK is known as a mutagen and can cause point mutations that affect cell growth proliferation and differentiation. NNK also targets the SULT1A1, TGF-beta, and angiotensin II genes. NNK plays a key role in gene silencing, gene modification, and carcinogenesis. NNK has been implicated in tumour promotion by activating nicotinic acetylcholine receptors (nAChRs) and β-adrenergic receptors (β-AdrRs), leading to downstream activation of parallel signal transduction pathways that facilitate tumour progression (PMID:24830349). Antioxidants such as EGCG (from green tea) inhibit lung tumorigenesis by NNK. 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) is a potent tobacco-specific nitrosamine in animals. It has been suggested to play a role in human tobacco-related cancers. P450 1A2 catalyzed the formation of keto alcohol and 4-oxo-1-(3-pyridyl)-1-butanone (keto aldehyde) from NNK, with the keto alcohol being the major metabolite. Phenethyl isothiocyanate (PEITC0 is an effective inhibitor of the carcinogenicity or toxicity of chemicals that are activated by P450 1A2.( PMID: 8625495) [HMDB] D009676 - Noxae > D002273 - Carcinogens
PROMECARB
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor CONFIDENCE standard compound; INTERNAL_ID 592; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9206; ORIGINAL_PRECURSOR_SCAN_NO 9204 CONFIDENCE standard compound; INTERNAL_ID 592; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9206; ORIGINAL_PRECURSOR_SCAN_NO 9205 CONFIDENCE standard compound; INTERNAL_ID 592; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9113; ORIGINAL_PRECURSOR_SCAN_NO 9111 CONFIDENCE standard compound; INTERNAL_ID 592; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9216; ORIGINAL_PRECURSOR_SCAN_NO 9213 CONFIDENCE standard compound; INTERNAL_ID 592; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9155; ORIGINAL_PRECURSOR_SCAN_NO 9153 CONFIDENCE standard compound; INTERNAL_ID 592; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9175; ORIGINAL_PRECURSOR_SCAN_NO 9173
2-Amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
O-Methylcorypalline
O-Methylcorypalline is found in coffee and coffee products. O-Methylcorypalline is an alkaloid from Nelumbo nucifera (East Indian lotus Alkaloid from Nelumbo nucifera (East Indian lotus). O-Methylcorypalline is found in tea, coffee and coffee products, and sacred lotus.
6-Amino-9H-purine-9-propanoic acid
6-Amino-9H-purine-9-propanoic acid is found in mushrooms. 6-Amino-9H-purine-9-propanoic acid is isolated from Lentinus edodes (shiitake
Phenylpropionylglycine
Phenylpropionylglycine is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction: acyl-CoA + glycine < -- > CoA + N-acylglycine. The detection of phenylpropionylglycine in urine after an oral load of phenylpropionic acid can be used to diagnose deficiency of medium-chain acyl-CoA dehydrogenase, a frequent and treatable metabolic defect. (PMID 9234867). Phenylpropionylglycine is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction:
Ciclopirox
Ciclopirox is only found in individuals that have used or taken this drug. It is a synthetic antifungal agent for topical dermatologic use. [Wikipedia] Unlike antifungals such as itraconazole and terbinafine, which affect sterol synthesis, ciclopirox is thought to act through the chelation of polyvalent metal cations, such as Fe3+ and Al3+. These cations inhibit many enzymes, including cytochromes, thus disrupting cellular activities such as mitochondrial electron transport processes and energy production. Ciclopirox also appears to modify the plasma membrane of fungi, resulting in the disorganization of internal structures. The anti-inflammatory action of ciclopirox is most likely due to inhibition of 5-lipoxygenase and cyclooxygenase. Ciclopirox may exert its effect by disrupting DNA repair, cell division signals and structures (mitotic spindles) as well as some elements of intracellular transport. G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent
3-Phenylpropionylglycine
3-Phenylpropionylglycine is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction:acyl-CoA + glycine < -- > CoA + N-acylglycineUrinary excretion of 3-phenylpropionylglycine is a diagnostic marker for medium-chain acyl-CoA dehydrogenase deficiency. 3-phenylpropionylglycine is derived from 3-phenylpropionic acid, a product of anaerobic bacterial metabolism in the gut. (PMID 1541011). 3-Phenylpropionylglycine is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction:
Isobutyl N-methylanthranilate
Isobutyl N-methylanthranilate is a possible flavour ingredient; reported in food additive surveys. Possible flavour ingredient; reported in food additive surveys
Synephrine acetonide
Synephrine acetonide is found in fruits. Synephrine acetonide is an alkaloid from the seeds of Casimiroa edulis (Mexican apple). Alkaloid from the seeds of Casimiroa edulis (Mexican apple). Synephrine acetonide is found in fruits.
1-(2,3-Dihydro-6,7-dimethyl-1H-pyrrolizin-5-yl)-2-hydroxy-1-propanone
Proline-derived Maillard product. Proline-derived Maillard product
N-isopropylterephthalamic acid
N-isopropylterephthalamic acid is a metabolite of procarbazine. Procarbazine (Matulane, Natulan, Indicarb is an antineoplastic chemotherapy drug for the treatment of Hodgkins lymphoma and certain brain cancers . It is a member of a group of medicines called alkylating agents. It gained FDA Approved in July 1969. The drug is metabolized and activated in the liver. It also inhibits MAO thus increasing the effects of sympathomimetics, TCAs, and tyramine. (Wikipedia)
2-Acetamido-4-methylphenyl acetate
2-Acetamido-4-methylphenyl acetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
Phenyl-Leucine
Phenyl-Leucine, also known as L-leucine, N-phenyl- is classified as a leucine or a leucine derivative. Leucines are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Phenyl-Leucine is considered to be practically insoluble (in water) and acidic. (ChemoSummarizer)
(1E,3E)-1-(4-Fluorophenyl)-2-methyl-1-penten-3-one oxime
1-(2-Hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
4'-(Nitrosomethylamino)-1-(3-pyridyl)-1-butanone
D009676 - Noxae > D002273 - Carcinogens
6,7-Dihydroxy-2-dimethylaminotetralin
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid
N-Methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine
3,4-Methylenedioxy-N-ethylamphetamine
D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D049990 - Membrane Transport Modulators
N-Acetyl-DL-phenylalanine
C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent
salsolidine
D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents D004791 - Enzyme Inhibitors > D065098 - Catechol O-Methyltransferase Inhibitors relative retention time with respect to 9-anthracene Carboxylic Acid is 0.156 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.138 Salsolidine is a tetrahydroisoquinoline alkaloid, acts as a stereoselective competitive MAO A inhibitor.
2-amino-3-(2,3-dihydroxypropoxy)-3-methylbutanoic acid
6-(Dimethylamino)-2-fluoro-3-(hydroxyiminomethyl)benzonitrile
1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-2,3-dimethyl-
Phenylalanine betaine
MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; XTFQIRIHLGODFV-NSHDSACASA-N_STSL_0037_Phenylalanine betaine_0125fmol_180407_S2_LC02_MS02_88; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I.
N,N-diethyl-4-methoxybenzamide
[Raw Data] CB153_N; N-Diethyl-4-methoxybenzamide_pos_50eV_CB000058.txt [Raw Data] CB153_N; N-Diethyl-4-methoxybenzamide_pos_40eV_CB000058.txt [Raw Data] CB153_N; N-Diethyl-4-methoxybenzamide_pos_30eV_CB000058.txt [Raw Data] CB153_N; N-Diethyl-4-methoxybenzamide_pos_20eV_CB000058.txt N-Diethyl-4-methoxybenzamide_pos_10eV_CB000058.txt; [Raw Data] CB153_N [Raw Data] CB153_N; N-Diethyl-4-methoxybenzamide_pos_10eV_CB000058.txt
N,N-diethyl-3-methoxybenzamide
[Raw Data] CB155_N; N-Diethyl-3-methoxybenzamide_pos_50eV_CB000060.txt [Raw Data] CB155_N; N-Diethyl-3-methoxybenzamide_pos_40eV_CB000060.txt [Raw Data] CB155_N; N-Diethyl-3-methoxybenzamide_pos_30eV_CB000060.txt [Raw Data] CB155_N; N-Diethyl-3-methoxybenzamide_pos_20eV_CB000060.txt [Raw Data] CB155_N; N-Diethyl-3-methoxybenzamide_pos_10eV_CB000060.txt
N,N-diethyl-2-methoxybenzamide
[Raw Data] CB171_N; N-Diethyl-2-methoxybenzamide_pos_50eV_CB000065.txt [Raw Data] CB171_N; N-Diethyl-2-methoxybenzamide_pos_40eV_CB000065.txt [Raw Data] CB171_N; N-Diethyl-2-methoxybenzamide_pos_30eV_CB000065.txt [Raw Data] CB171_N; N-Diethyl-2-methoxybenzamide_pos_20eV_CB000065.txt [Raw Data] CB171_N; N-Diethyl-2-methoxybenzamide_pos_10eV_CB000065.txt
4-dimethoxymethyl-7-methyl-6,7-dihydro-5H-[2]pyrindine|Boschniakin-dimethylacetal
(5S)-2,10-dimethyl-(4ac,9ac)-5,6,7,8,9,9a-hexahydro-4aH-5r,8c-epiazano-cyclohepta[b]pyran-4-one|5,11-Dihydroisobellendine
Me glycoside-alpha-D-Pyranose-4-Amino-4-deoxyglucuronic acid
(5S)-3xi,10-dimethyl-2,3,6,7,8,9-hexahydro-5H-5r,8c-epiazano-cyclohepta[b]pyran-4-one|2,3-Dihydrobellendine|2,3-Epidihydrobellendine
(2R,3R,4R,5S,6R)-2,6-bis(hydroxymethyl)-1-methylpiperidine-3,4,5-triol|N-methyl-alpha-homonojirimycin
1,1-dimethyl-6-methoxy-7-hydroxyl-1,2,3,4-tetrahydroisoquinoline|6-methoxy-1,1-dimethyl-1,2,3,4-tetrahydro-isoquinolin-7-ol
N-Methyl-N-(2,6-dimethylphenyl)-2-methoxyacetamide
2-(1,2-Dihydroxypropyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
8-methoxy-5,6-dimethyl-3,4-dihydro-pyrano[3,4-c]pyridin-1-one|Gentiananin
N-hydroxytrihomomethionine
An N-hydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position.
Salsolidin
Salsolidine is a natural product found in Ototropis elegans, Phyllodium elegans, and Alhagi maurorum with data available.
Hydrastinine
Hydrastinine is a natural product found in Hydrastis canadensis, Dactylicapnos torulosa, and Chelidonium majus with data available. Hydrastinine is a major alkaloid constituent in goldenseal (Hydrastis canadensis). Hydrastinine can be used as a haemostatic agent[1].
Thalifolin
Thalifolin is a quinolone and a hydroxyquinoline. It has a role as a metabolite. Thalifoline is a natural product found in Annona purpurea, Hernandia nymphaeifolia, and other organisms with data available. A natural product found in Arcangelisia gusanlung.
3,4-Methylenedioxy-N-ethylamphetamine (MDEA)
CONFIDENCE standard compound; INTERNAL_ID 1713
Propachlor OXA
A monocarboxylic acid that is oxoacetic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor. CONFIDENCE standard compound; EAWAG_UCHEM_ID 666
AURORA KA-7747
D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018759 - Adrenergic Uptake Inhibitors D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D049990 - Membrane Transport Modulators CONFIDENCE standard compound; EAWAG_UCHEM_ID 3606
MEX_208.1332_16.9
CONFIDENCE Tentative identification: most likely structure (Level 3); INTERNAL_ID 907
Fenobucarb
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor
C11H13NO3_(2E)-3-(3,4-Dimethoxyphenyl)acrylamide
Miglitol
A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BF - Alpha glucosidase inhibitors D007004 - Hypoglycemic Agents > D065089 - Glycoside Hydrolase Inhibitors C471 - Enzyme Inhibitor > C2846 - Glucosidase Inhibitor D004791 - Enzyme Inhibitors
Toloxatone
N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AG - Monoamine oxidase a inhibitors D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors C471 - Enzyme Inhibitor > C667 - Monoamine Oxidase Inhibitor D000890 - Anti-Infective Agents > D023303 - Oxazolidinones
CHES
MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; MKWKNSIESPFAQN-UHFFFAOYSA-N_STSL_0144_CHES_0500fmol_180419_S2_LC02_MS02_07; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I.
N-(4-Methoxyphenyl)-3-oxobutanamide
CONFIDENCE standard compound; INTERNAL_ID 388; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3223; ORIGINAL_PRECURSOR_SCAN_NO 3222 CONFIDENCE standard compound; INTERNAL_ID 388; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3226; ORIGINAL_PRECURSOR_SCAN_NO 3225 CONFIDENCE standard compound; INTERNAL_ID 388; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3224; ORIGINAL_PRECURSOR_SCAN_NO 3223 CONFIDENCE standard compound; INTERNAL_ID 388; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3220; ORIGINAL_PRECURSOR_SCAN_NO 3219 CONFIDENCE standard compound; INTERNAL_ID 388; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3292; ORIGINAL_PRECURSOR_SCAN_NO 3291 CONFIDENCE standard compound; INTERNAL_ID 388; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6730; ORIGINAL_PRECURSOR_SCAN_NO 6728 CONFIDENCE standard compound; INTERNAL_ID 388; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6741; ORIGINAL_PRECURSOR_SCAN_NO 6739 CONFIDENCE standard compound; INTERNAL_ID 388; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6763; ORIGINAL_PRECURSOR_SCAN_NO 6758 ORIGINAL_PRECURSOR_SCAN_NO 6758; CONFIDENCE standard compound; INTERNAL_ID 388; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6763 CONFIDENCE standard compound; INTERNAL_ID 388; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6782; ORIGINAL_PRECURSOR_SCAN_NO 6780 CONFIDENCE standard compound; INTERNAL_ID 388; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6755; ORIGINAL_PRECURSOR_SCAN_NO 6754 CONFIDENCE standard compound; INTERNAL_ID 388; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6766; ORIGINAL_PRECURSOR_SCAN_NO 6763
CICLOPIROX
G - Genito urinary system and sex hormones > G01 - Gynecological antiinfectives and antiseptics > G01A - Antiinfectives and antiseptics, excl. combinations with corticosteroids D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent
2,3-dihydro-6,7-Dimethyl-5-(2-hydroxypropionyl)-1H-pyrrolizine
1H-Pyrrole-3-carboxaldehyde,2,5-dimethyl-1-[(tetrahydro-2-furanyl)methyl]-(9CI)
2-(3,5-DIMETHYL-PHENYLAMINO)-2-METHYL-PROPIONIC ACID
Imidodicarbonimidic diamide, N- (4-methoxyphenyl)-
Methyl N-cyclopentyl-β-alaninate hydrochloride (1:1)
(S)-METHYL 2-AMINO-3-CYCLOPENTYLPROPANOATE HYDROCHLORIDE
5-[(4-fluorophenyl)methyl]-1,2,4-triazole-3,4-diamine
Benzenepropanoic acid, 4-amino-β-oxo-, ethyl ester
1-Cyclopropyl-1-(2-thienyl)-N-cyclobutylmethanamine
ETHYL 3-METHYLPIPERIDINE-3-CARBOXYLATE HYDROCHLORIDE
methyl 6-hydroxy-1,2,3,4-tetrahydroquinoline-2-carboxylate
2-amino-2,3,3-trideuterio-3-(1H-indol-3-yl)propanoic acid
(2,6-Dimethyl-1-piperidinyl)acetic acid hydrochloride (1:1)
methyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
6-(DIMETHOXYMETHYL)-3-METHYL-3H-IMIDAZO[4,5-B]PYRIDINE
3H-1,2,4-Triazol-3-one,4-(3-fluorophenyl)-2,4-dihydro-2,5-dimethyl-
Hydrazinecarboxamide,2-[1-(4-methoxyphenyl)ethylidene]-
Ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
4-(2-CHLOROPHENYL)-1-METHYL-1,2,3,6-TETRAHYDROPYRIDINE
ETHYL 3-METHYLPIPERIDINE-4-CARBOXYLATE HYDROCHLORIDE
trans-methyl 4-aminomethyl-cyclohexanecarboxylate hydrochloride
4-(4-METHYLSULFANYL-PHENYL)-PIPERIDINE HYDROCHLORIDE
METHYL 4-METHYL-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-7-CARBOXYLATE
6-fluorospiro[3,4-dihydrochromene-2,1-cyclobutane]-4-amine
QUATERNIUM-80
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(S)-(-)-2-Hydrazinyl-2-oxo-N-(1-phenylethyl)acetamide
3-AMINO-3-(2,3-DIHYDRO-BENZOFURAN-5-YL)-PROPIONIC ACID
Tricyclo[3.3.1.13,7]decane, 1-isothiocyanato-3-methyl- (9CI)
Benzenamine, 4-(1-aminocyclopropyl)-N-methyl-2-nitro-
4-PIPERIDINOL, 1-METHYL-, PROPANOATE, HYDROCHLORIDE
Cyclohexanecarboxylic acid, 4-(aminomethyl)-, methyl ester, hydrochloride (1:1)
1H-Imidazo[4,5-c]pyridin-4-amine,N,1-dimethyl-7-nitro-(9CI)
1,2,3,4-Tetrahydro-6-methoxy-3-isoquinolinecarboxylic acid
1-AMINO-CYCLOHEXANECARBOXYLIC ACID ETHYL ESTER HCL
Thieno[3,2-c]pyridine-2-carbonitrile, 3-amino-5-ethyl-4,5,6,7-tetrahydro- (9CI)
Thiazole, 5-ethyl-2-(1H-imidazol-4-ylmethyl)-4-methyl- (9CI)
1-isopropyl-piperidine-3-carboxylic acid hydrochloride
6-methoxy-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
1-(Chloromethyl)-3,3-dimethyl-3,4-dihydroisoquinoline
2-AMINO-8-HYDROXY-1,2,3,4-TETRAHYDRO-NAPHTHALENE-2-CARBOXYLICACID
ETHYL TRANS-2-AMINO-1-CYCLOHEXANECARBOXYLATE HYDROCHLORIDE
1-{5-[3-(DIMETHYLAMINO)PROP-1-YNYL]-2-THIENYL}ETHAN-1-ONE
Ethyl cis-2-amino-1-cyclohexanecarboxylate hydrochloride
2H-1-Benzopyran-8-carboxylicacid,4-amino-3,4-dihydro-,methylester,(+)-(9CI)
Guanoxan
C - Cardiovascular system > C02 - Antihypertensives > C02C - Antiadrenergic agents, peripherally acting > C02CC - Guanidine derivatives C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent
Ethyl 4-methylpiperidine-4-carboxylate hydrochloride
(2S,3R,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
4-Carbamimidoyl-piperazine-1-carboxylic acid amide hydrochloride
5-amino-6-methoxy-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one(SALTDATA: 1HCl 1.3H2O)
poly(2-methacrylolyloxyethyltrimethylammonium chloride) macromolecule
4-methoxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
1H-Benzimidazole-5,6-diol,2-(dimethylamino)-1-methyl-(9CI)
1-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6-methoxy-
6,8-Dimercapto-octanoic acid amide
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Florilglutamic acid (18F)
C1446 - Radiopharmaceutical Compound > C2124 - Radioconjugate
1,3,6-Trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
7-methyl-N-propan-2-ylthieno[3,2-d]pyrimidin-4-amine
4H-Pyrido[1,2-a]pyrimidine-3-carboxamide, 6,7,8,9-tetrahydro-6-methyl-4-oxo-
Felinine zwitterion
A S-alkyl-L-cysteine zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of felinine. Major microspecies at pH 7.3.
(2S)-2-(hydroxyamino)-7-(methylsulfanyl)heptanoic acid
N3-(1,3,5-trimethyl-4-pyrazolyl)-1H-1,2,4-triazole-3,5-diamine
L-kynureninate
A L-alpha-amino acid anion obtained by the deprotonation of the carboxy group of L-kynurenine . COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Kynureninate
An alpha-amino-acid anion obtained by the deprotonation of the carboxy group of kynurenine.
N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]formamide
3,5,7-Trimethyl-5H-pyrimido[4,5-E][1,2,4]triazine-6,8-dione
1H,2H,3H,4H-3-Tert-butylpyrro(1,2-D)(1,2,4)triazine-1,4-dione
2-(acetylamino)-4-methylphenyl acetate
An acetate ester that is phenyl acetate substituted by an acetylamino group at position 2 and a methyl group at position 4.
K-Ras-IN-1
K-Ras-IN-1 is a K-Ras inhibitor. K-Ras-IN-1 binds K-Ras (WT), K-Ras (G12D), K-Ras (G12V), and H-Ras. K-Ras-IN-1 has the potential to be used in research on pancreatic, colon and lung cancer[1].
Rivanicline hemioxalate
Rivanicline hemioxalate (RJR-2403 hemioxalate; (E)-Metanicotine hemioxalate) is a neuronal nicotinic receptor agonist, showing high selectivity for the α4β2 subtype (Ki=26 nM); > 1,000 fold selectivity than α7 receptors(Ki= 3.6 μM). IC50 value: 26 nM [1] Target: α4β2 nAChR in vitro: At concentrations up to 1 mM, Rivanicline does not significantly activate nAChRs in PC12 cells, muscle type nAChRs or muscarinic receptors. Dose-response curves for agonist-induced ileum contraction indicate that Rivanicline is less than one-tenth as potent as nicotine with greatly reduced efficacy. Rivanicline does not antagonize nicotine-stimulated muscle or ganglionic nAChR function (IC50 > 1 mM). Chronic exposure of M10 cells to Rivanicline (10 microM) results in an up-regulation of high-affinity nAChRs phenomenologically similar to that seen with nicotine [1]. in vivo: Rivanicline significantly improved passive avoidance retention after scopolamine-induced amnesia and enhanced both working and reference memory in rats with ibotenic acid lesions of the forebrain cholinergic projection system in an 8-arm radial maze paradigm. By comparison, Rivanicline was 15 to 30-fold less potent than nicotine in decreasing body temperature, respiration, Y-maze rears and crosses and acoustic startle response [2]. Metanicotine was about 5-fold less potent than nicotine in the tail-flick test after s.c administration, but slightly more potent after central administration [3].
