Exact Mass: 207.0751512
Exact Mass Matches: 207.0751512
Found 500 metabolites which its exact mass value is equals to given mass value 207.0751512,
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].
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).
4-(2-Aminophenyl)-2,4-dioxobutanoic acid
4-(2-Aminophenyl)-2,4-dioxobutanoic acid is a substrate for Kynurenine/alpha-aminoadipate aminotransferase mitochondrial. [HMDB] 4-(2-Aminophenyl)-2,4-dioxobutanoic acid is a substrate for Kynurenine/alpha-aminoadipate aminotransferase mitochondrial.
Cantleyine
5-(alpha-Phenylethyl)semioxamazide
C10H13N3O2 (207.10077180000002)
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone
C10H13N3O2 (207.10077180000002)
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
Carbamazepine iminoquinone
Carbamazepine iminoquinone is a metabolite of carbamazepine. Carbamazepine (CBZ) is an anticonvulsant and mood-stabilizing drug used primarily in the treatment of epilepsy and bipolar disorder, as well as trigeminal neuralgia. (Wikipedia) Conversion of the carbamazepine metabolite, 2-hydroxycarbamazepine, to the potentially reactive species, carbamazepine iminoquinone (CBZ-IQ), has been proposed as a possible bioactivation pathway in the pathogenesis of carbamazepine-induced hypersensitivity. (PMID: 16135660)
Isoniazid pyruvate
Isoniazid pyruvate is a metabolite of isoniazid. Isoniazid (Laniazid, Nydrazid), also known as isonicotinylhydrazine (INH), is an organic compound that is the first-line medication in prevention and treatment of tuberculosis. (Wikipedia)
1-Nitro-5,6-dihydroxy-dihydronaphthalene
This compound belongs to the family of Nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
3-Amino-4,7-dihydroxy-8-methylcoumarin
A hydroxycoumarin that is 4,7-dihydroxycoumarin bearing additional amino and methyl substituents at positions 3 and 8 respectively.
(2R,2'S)-Isobuteine
(2R,2S)-Isobuteine is found in onion-family vegetables. (2R,2S)-Isobuteine occurs naturally as a component of the tripeptide S-(2-carboxypropyl)glutathione in onion and in garli
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:
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:
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid
2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid is a fda approved for use in polymer components of food-contact paper and board adhesive
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)
triazolopropionic acid
triazolopropionic acid is a metabolite of trazodone. Trazodone (also sold under the brand names Desyrel, Oleptro, Beneficat, Deprax, Desirel, Molipaxin, Thombran, Trazorel, Trialodine, Trittico, and Mesyrel) is an antidepressant of the serotonin antagonist and reuptake inhibitor (SARI) class. It is a phenylpiperazine compound. Trazodone also has anxiolytic and hypnotic effects. Trazodone has considerably fewer prominent anticholinergic and sexual side effects than most of the tricyclic antidepressants (TCAs). (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.
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 is classified as a member of the Phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 is considered to be practically insoluble (in water) and basic
N-Acetylmethionine sulfoxide
N-Acetylmethionine sulfoxide (CAS: 3054-51-1), also known as N-ACMSO or 2-(acetylamino)-4-(methylsulfinyl)butanoic acid, belongs to the class of organic compounds known as N-acyl-L-alpha-amino acids. These are N-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. N-Acetylmethionine sulfoxide has been identified in the human placenta (PMID: 32033212).
l-Felinine
C8H17NO3S (207.09290919999998)
4-Carbamimidoyl-L-phenylalanine
C10H13N3O2 (207.10077180000002)
M-Amidinophenyl-3-alanine
C10H13N3O2 (207.10077180000002)
4'-(Nitrosomethylamino)-1-(3-pyridyl)-1-butanone
C10H13N3O2 (207.10077180000002)
D009676 - Noxae > D002273 - Carcinogens
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid
C10H13N3O2 (207.10077180000002)
Benzofuroindole
N-Acetyl-DL-phenylalanine
C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent
N-Cyclohexyltaurine
C8H17NO3S (207.09290919999998)
6-(Dimethylamino)-2-fluoro-3-(hydroxyiminomethyl)benzonitrile
3-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-2,3-dimethyl-
4-methoxy-N-(N-methylcarbamimidoyl)benzamide
C10H13N3O2 (207.10077180000002)
Me glycoside-alpha-D-Pyranose-4-Amino-4-deoxyglucuronic acid
3-hydroxy-2-[(1E)-prop-1-enyl]-6,7-dihypyrano[2,3-c]pyrrole-4,5-dione|pyranonigrin S|pyranonigrin-S
(4-oxo-3,4-dihydro-2H-benzo[e][1,3]oxazin-2-yl)-acetic acid|(4-Oxo-3,4-dihydro-2H-benz[e][1,3]oxazin-2-yl)-essigsaeure|2,3-dihydro-1,3-benzoxazin-4-one-2-acetic acid
Semicarbazone-2-(2-Furanyl)-3-methyl-2-butenal
C10H13N3O2 (207.10077180000002)
Me ether,N-Me-8-Hydroxy-2H-1,3-benzoxazine-2,4(3H)-dione
8-methoxy-5,6-dimethyl-3,4-dihydro-pyrano[3,4-c]pyridin-1-one|Gentiananin
N-hydroxytrihomomethionine
C8H17NO3S (207.09290919999998)
An N-hydroxy-alpha-amino acid having a 6-thiaheptyl substituent at the 2-position.
Enocyanin
Plant pigments of the flavonoid class; they are glycosides that on hydrolysis yield coloured aglycons called anthocyanidins. [ChEBI]. Anthocyanins is found in many foods, some of which are common bean, blackcurrant, cocoa bean, and garden onion.
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].
3-hydroxy-2-oxindole-3-acetic acid
1H-Indole-3-acetic acid, 2,3-dihydro-3-hydroxy-2-oxo- is an indolyl carboxylic acid. 1H-Indole-3-acetic acid, 2,3-dihydro-3-hydroxy-2-oxo- is a natural product found in Humulus lupulus with data available.
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.
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
C10H9NO4_(3-Hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
C10H9NO4_1,5-(Epoxymethano)cyclopenta[c]pyran-3-carboxamide, 1,4a,5,7a-tetrahydro-8-oxo
C11H13NO3_(2E)-3-(3,4-Dimethoxyphenyl)acrylamide
Ac-Phe-OH
The N-acetyl derivative of L-phenylalanine. N-Acetyl-L-phenylalanine (N-Acetylphenylalanine), the principal acylamino acid in Escherichia coli, is synthesized from L-phenylalanine and acetyl-CoA[1].
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
C8H17NO3S (207.09290919999998)
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
2-Acrylamide-2-methylpropanesulfonic acid
CONFIDENCE standard compound; INTERNAL_ID 878; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1513; ORIGINAL_PRECURSOR_SCAN_NO 1512 CONFIDENCE standard compound; INTERNAL_ID 878; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1518; ORIGINAL_PRECURSOR_SCAN_NO 1517 CONFIDENCE standard compound; INTERNAL_ID 878; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1503; ORIGINAL_PRECURSOR_SCAN_NO 1501 CONFIDENCE standard compound; INTERNAL_ID 878; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1550; ORIGINAL_PRECURSOR_SCAN_NO 1549 CONFIDENCE standard compound; INTERNAL_ID 878; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1510; ORIGINAL_PRECURSOR_SCAN_NO 1508 CONFIDENCE standard compound; INTERNAL_ID 878; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1510; ORIGINAL_PRECURSOR_SCAN_NO 1509
1,2,4-Triazolo[4,3-a]pyridine-2(3H)-propanoic acid, 3-oxo-
Polyacrylamidomethylpropane sulfonic acid
2-(1,1-Dioxo-1lambda6,4-thiazinan-4-yl)acetohydrazide
N-[6-(1-Ethoxy-vinyl)-pyridazin-3-yl]-acetamide
C10H13N3O2 (207.10077180000002)
1-Pyrimidin-2-yl-piperidine-4-carboxylic acid
C10H13N3O2 (207.10077180000002)
METHYL 3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-6-CARBOXYLATE
Methyl 3-Oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
Ethyl 2-amino-2-(2-phenylhydrazono)acetate
C10H13N3O2 (207.10077180000002)
2,5-Dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
5-[(4-fluorophenyl)methyl]-1,2,4-triazole-3,4-diamine
Benzenepropanoic acid, 4-amino-β-oxo-, ethyl ester
1H-Indene-2-carboxylicacid,2,3-dihydro-5-nitro-(9CI)
4-(4-HYDROXYBUTYL)THIOMORPHOLINE 1,1-DIOXIDE
C8H17NO3S (207.09290919999998)
Pyrido[3,2-d]pyrimidin-4(3H)-one, 2-ethoxy-3-hydroxy- (9CI)
4-(3-Fluorophenyl)piperidine-2,6-dione
C11H10FNO2 (207.06955320000003)
methyl 6-hydroxy-1,2,3,4-tetrahydroquinoline-2-carboxylate
methyl 2-cyano-3-(2-fluorophenyl)propanoate
C11H10FNO2 (207.06955320000003)
(1S)-1-(2,3-difluorophenyl)propan-1-amine,hydrochloride
C9H12ClF2N (207.06262859999998)
(1R)-1-(2,5-difluorophenyl)propan-1-amine,hydrochloride
C9H12ClF2N (207.06262859999998)
(S)-1-(2,5-Difluorophenyl)propan-1-amine hydrochloride
C9H12ClF2N (207.06262859999998)
(1S)-1-(2,6-difluorophenyl)propan-1-amine,hydrochloride
C9H12ClF2N (207.06262859999998)
(S)-1-(3,4-Difluorophenyl)propan-1-amine hydrochloride
C9H12ClF2N (207.06262859999998)
(1S)-1-(2,4-difluorophenyl)propan-1-amine,hydrochloride
C9H12ClF2N (207.06262859999998)
4-(2-methylsulfanylpyrimidin-4-yl)-1H-pyrazol-5-amine
METHYL5-(1-PYRROLIDINYL)-2-PYRAZINECARBOXYLATE
C10H13N3O2 (207.10077180000002)
Ethyl 5-fluoro-1H-indole-2-carboxylate
C11H10FNO2 (207.06955320000003)
Ethyl 6-fluoroindole-2-carboxylate
C11H10FNO2 (207.06955320000003)
2-(n-hydroxycarbamimidoyl)-n-p-tolyl-acetamide
C10H13N3O2 (207.10077180000002)
methyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
6-(DIMETHOXYMETHYL)-3-METHYL-3H-IMIDAZO[4,5-B]PYRIDINE
C10H13N3O2 (207.10077180000002)
(3-(4-Fluorophenyl)-5-methylisoxazol-4-yl)methanol
C11H10FNO2 (207.06955320000003)
3H-1,2,4-Triazol-3-one,4-(3-fluorophenyl)-2,4-dihydro-2,5-dimethyl-
(R)-1-(2,3-Difluoro-4-Methylphenyl)ethanamine hydrochloride
C9H12ClF2N (207.06262859999998)
ethyl 7-hydroxypyrazolo[1,5-a]pyrimidine-5-carboxylate
2-(5-fluoro-2-methylindol-1-yl)acetic acid
C11H10FNO2 (207.06955320000003)
Hydrazinecarboxamide,2-[1-(4-methoxyphenyl)ethylidene]-
C10H13N3O2 (207.10077180000002)
3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-5-carboxylic acid
Ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
2-(Dimethylamino)-6-(trifluoromethyl)-4-pyrimidinol
3-(2-CARBOXYETHYL)-AMINOTETRAHYDROTHIOPHENE, 1,1-DIOXIDE
7-AMINO-FURO[2,3-B]PYRAZINE-6-CARBOXYLIC ACID ETHYL ESTER
7-Fluoro-1H-indole-2-carboxylic acid ethyl ester
C11H10FNO2 (207.06955320000003)
Ethyl 7-oxo-1,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
Ethyl 5-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylate
4-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
4-(2-CHLOROPHENYL)-1-METHYL-1,2,3,6-TETRAHYDROPYRIDINE
N-[(1,3-DIMETHYL-1H-PYRAZOL-5-YL)METHYL]-N-METHYLAMINE
TRANS-2-(4-NITROPHENYL)CYCLOPROPANECARBOXYLIC ACID
3-(1,3-dimethylpyrazol-4-yl)-1,2-oxazole-5-carboxylic acid
(R)-1-(3,4-Difluorophenyl)propan-1-amine hydrochloride
C9H12ClF2N (207.06262859999998)
METHYL 7-OXO-5,6,7,8-TETRAHYDROPYRIDO[2,3-D]PYRIMIDINE-4-CARBOXYLATE
ethyl 7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylate
ethyl 3,4-dihydro-4-oxopyrrolo[1,2-f][1,2,4]triazine-6-carboxylate
METHYL 4-METHYL-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-7-CARBOXYLATE
METHYL 5-METHYL-4-OXO-3,4-DIHYDROPYRROLO[2,1-F][1,2,4]TRIAZINE-6-CARBOXYLATE
1H-Indene-2-carboxylicacid,2-amino-2,3,4,7-tetrahydro-4,7-dioxo-(9CI)
Pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione, 7-ethoxy- (9CI)
QUATERNIUM-80
C8H17NO3S (207.09290919999998)
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
METHYL 2-FORMYL-4-METHYL-4H-FURO[3,2-B]PYRROLE-5-CARBOXYLATE
(S)-(-)-2-Hydrazinyl-2-oxo-N-(1-phenylethyl)acetamide
C10H13N3O2 (207.10077180000002)
Ethyl 4-hydroxy-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
3-METHYL-5-METHOXYCARBONYL-4-PIPERIDONE HYDROCHLORIDE
3-AMINO-3-(2,3-DIHYDRO-BENZOFURAN-5-YL)-PROPIONIC ACID
3-(5-Fluoro-1H-indol-3-yl)propanoic acid
C11H10FNO2 (207.06955320000003)
Benzenamine, 4-(1-aminocyclopropyl)-N-methyl-2-nitro-
C10H13N3O2 (207.10077180000002)
[(1,1-DIOXO-TETRAHYDRO-1LAMBDA6-THIOPHEN-3-YL)-METHYL-AMINO]-ACETIC ACID
3-(2-hydroxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid(SALTDATA: FREE)
6-(2-Hydroxy-ethyl)-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid(SALTDATA: H2O)
5-(1,3-dimethylpyrazol-4-yl)-1,2-oxazole-3-carboxylic acid
2-(PIPERAZIN-1-YL)ISONICOTINIC ACID
C10H13N3O2 (207.10077180000002)
(R)-1-(2,6-Difluorophenyl)propan-1-amine hydrochloride
C9H12ClF2N (207.06262859999998)
(1R)-1-(2,3-difluorophenyl)propan-1-amine,hydrochloride
C9H12ClF2N (207.06262859999998)
(S)-1-(2,3-Difluoro-4-Methylphenyl)ethanamine hydrochloride
C9H12ClF2N (207.06262859999998)
1H-Indene-1-carboxylicacid,2,3-dihydro-6-nitro-,(+)-(9CI)
Ethyl 4,7-dihydro-7-oxopyrazolo[1,5-a]pyrimidine-3-carboxylate
ethyl 5-oxo-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
2-(3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)ACETIC ACID
1H-Imidazo[4,5-c]pyridin-4-amine,N,1-dimethyl-7-nitro-(9CI)
1,2,3,4-Tetrahydro-6-methoxy-3-isoquinolinecarboxylic acid
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)
Thiazole, 4-(4-fluoro-2-methylphenyl)-2-methyl- (9CI)
C11H10FNS (207.05179520000002)
Ethyl-4-Fluoroindole-2-Carboxylate
C11H10FNO2 (207.06955320000003)
(7-FLUORO-2-METHYL-1H-INDOL-3-YL)ACETIC ACID
C11H10FNO2 (207.06955320000003)
6-methoxy-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
1-(Chloromethyl)-3,3-dimethyl-3,4-dihydroisoquinoline
ETHYL2-AMINO-5-METHYL-4-PHENYLTHIOPHENECARBOXYLATE
5(1-HYDROXYETHYL)-3(3-FLUOROPHENYL)-ISOXAZOLE
C11H10FNO2 (207.06955320000003)
N-Methyl-3-carbomethoxy-4-piperidone hydrochloride
2-AMINO-8-HYDROXY-1,2,3,4-TETRAHYDRO-NAPHTHALENE-2-CARBOXYLICACID
(5-FLUORO-2-METHYL-1H-INDOL-3-YL)-ACETIC ACID
C11H10FNO2 (207.06955320000003)
Carbamicacid,(3-chloro-3-oxopropyl)-,1,1-dimethylethyl ester(9CI)
3-(4-AMINOPHENYL)-5-METHOXY-1,3,4-OXADIAZOL-2(3H)-ONE
METHYL 3-OXO-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-5-CARBOXYLATE
1-{5-[3-(DIMETHYLAMINO)PROP-1-YNYL]-2-THIENYL}ETHAN-1-ONE
4,5-Dioxo-1,4,5,6,7,8-hexahydro- quinoline-3-carboxylic acid
(4S)-4-[(4-Hydroxyphenyl)methyl]-2,5-oxazolidinedione
2H-1-Benzopyran-8-carboxylicacid,4-amino-3,4-dihydro-,methylester,(+)-(9CI)
Ethyl 4-oxo-3-piperidine 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
2-methyl-4-(2,2,2-trifluoroethoxy)-pyridine N-oxide
4-Carbamimidoyl-piperazine-1-carboxylic acid amide hydrochloride
C6H14ClN5O (207.08868239999998)
6-AMINO-1-(2-FURYLMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE
5-OXO-1-PYRIMIDIN-2-YLPYRROLIDINE-3-CARBOXYLIC ACID
(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid(SALTDATA: FREE)
Felinine
C8H17NO3S (207.09290919999998)
A cysteine thioether that is the S-(4-hydroxy-2-methylbutan-2-yl) derivative of L-cysteine. It is a major component of the urine of the domestic cat.
1-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methanamine(SALTDATA: HCl)
5-fluoro-1,3-dimethylindole-2-carboxylic acid
C11H10FNO2 (207.06955320000003)
(S)-1-(3,5-DIFLUOROPHENYL)PROPAN-1-AMINE HYDROCHLORIDE
C9H12ClF2N (207.06262859999998)
(R)-1-(2,4-Difluorophenyl)propan-1-amine hydrochloride
C9H12ClF2N (207.06262859999998)
1-(4-FLUORO-BENZYL)-PYRROLIDINE-2,5-DIONE
C11H10FNO2 (207.06955320000003)
4-methoxy-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
Ethyl 4-oxo-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
5-[(4-methyl-1H-pyrazol-1-yl)methyl]isoxazole-3-carboxylic acid
ETHYL 7-OXO-4,7-DIHYDROPYRAZOLO[1,5-A]PYRIMIDINE-6-CARBOXYLATE
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)
C8H14FNO4 (207.09068159999998)
C1446 - Radiopharmaceutical Compound > C2124 - Radioconjugate
1,3,6-Trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
3-Oxo-2,11-dioxatricyclo[5.4.0.04,8]undeca-5,9-diene-10-carboxamide
7-methyl-N-propan-2-ylthieno[3,2-d]pyrimidin-4-amine
2-{[4-(Trifluoromethyl)pyridin-2-yl]oxy}ethan-1-ol
[(Trimethylsilyl)methyl]carbonimidodithioic acid dimethyl ester
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3
chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 is classified as a member of the Phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. chondroitin sulfate E (GalNAc4,6diS-GlcA), precursor 3 is considered to be practically insoluble (in water) and basic
(R)-dihydrolipoate
A dihydrolipoate that is the conjugate base of (R)-dihydrolipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Felinine zwitterion
C8H17NO3S (207.09290919999998)
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.
S-(4-hydroxy-3-methylbutan-2-yl)-L-cysteine
C8H17NO3S (207.09290919999998)
(2S)-2-(hydroxyamino)-7-(methylsulfanyl)heptanoic acid
C8H17NO3S (207.09290919999998)
S-(1,2-Dimethyl-3-hydroxypropyl)-L-cysteine
C8H17NO3S (207.09290919999998)
S-(1-Ethyl-3-hydroxypropyl)-L-cysteine
C8H17NO3S (207.09290919999998)
Dihydrolipoate
D020011 - Protective Agents > D000975 - Antioxidants The conjugate base of dihydrolipoic acid.
5-methyl-N-(5-methyl-3-isoxazolyl)-3-isoxazolecarboxamide
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.
1-(2-Oxo-2-phenylethyl)tetrahydrothiophenium
C12H15OS+ (207.08435599999999)
(3E)-4-(5-amino-2-hydroxyphenyl)-2-oxobut-3-enoic acid
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
Afalanine
C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent
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.
3-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propanoic acid
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].