Exact Mass: 133.0527612
Exact Mass Matches: 133.0527612
Found 500 metabolites which its exact mass value is equals to given mass value 133.0527612,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
L-Aspartic acid
Aspartic acid (Asp), also known as L-aspartic acid or as aspartate, the name of its anion, is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. L-aspartic acid is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Aspartic acid is found in all organisms ranging from bacteria to plants to animals. It is classified as an acidic, charged (at physiological pH), aliphatic amino acid. In humans, aspartic acid is a nonessential amino acid derived from glutamic acid by enzymes using vitamin B6. However, in the human body, aspartate is most frequently synthesized through the transamination of oxaloacetate. A non-essential amino acid is an amino acid that can be synthesized from central metabolic pathway intermediates in humans and is not required in the diet. As its name indicates, aspartic acid is the carboxylic acid analog of asparagine. The D-isomer of aspartic acid (D-aspartic acid) is one of two D-amino acids commonly found in mammals. Aspartic acid was first discovered in 1827 by Auguste-Arthur Plisson and Étienne Ossian Henry by hydrolysis of asparagine, which had been isolated from asparagus juice in 1806. Aspartate has many biochemical roles. It is a neurotransmitter, a metabolite in the urea cycle and it participates in gluconeogenesis. It carries reducing equivalents in the malate-aspartate shuttle, which utilizes the ready interconversion of aspartate and oxaloacetate, which is the oxidized (dehydrogenated) derivative of malic acid. Aspartate donates one nitrogen atom in the biosynthesis of inosine, the precursor to the purine bases which are key to DNA biosynthesis. In addition, aspartic acid acts as a hydrogen acceptor in a chain of ATP synthase. Aspartic acid is a major excitatory neurotransmitter, which is sometimes found to be increased in epileptic and stroke patients. It is decreased in depressed patients and in patients with brain atrophy. As a neurotransmitter, aspartic acid may provide resistance to fatigue and thus lead to endurance, although the evidence to support this idea is not strong (Wikipedia). Aspartic acid supplements are being evaluated. Five grams can raise blood levels. Magnesium and zinc may be natural inhibitors of some of the actions of aspartic acid. Aspartic acid, when chemically coupled with the amino acid D-phenylalanine, is a part of a natural sweetener, aspartame. This sweetener is an advance in artificial sweeteners, and is probably safe in normal doses to all except phenylketonurics. Aspartic acid may be a significant immunostimulant of the thymus and can protect against some of the damaging effects of radiation. Aspartic acid is found in higher abundance in: oysters, luncheon meats, sausage meat, wild game, sprouting seeds, oat flakes, avocado, asparagus, young sugarcane, and molasses from sugar beets. [Spectral] L-Aspartate (exact mass = 133.03751) and Taurine (exact mass = 125.01466) and L-Asparagine (exact mass = 132.05349) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] L-Aspartate (exact mass = 133.03751) and L-Threonine (exact mass = 119.05824) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. L-Aspartic acid is is an amino acid, shown to be a suitable proagent for colon-specific agent deliverly. L-Aspartic acid is is an amino acid, shown to be a suitable proagent for colon-specific agent deliverly.
Indolin-2-one
1,3-Dihydro-(2H)-indol-2-one, also known as 2-oxindole or 2-indolinone, belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. CONFIDENCE standard compound; INTERNAL_ID 2508 COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Oxindole (Indolin-2-one) is an aromatic heterocyclic building block. 2-indolinone derivatives have become lead compounds in the research of kinase inhibitors. Oxindole (Indolin-2-one) is an aromatic heterocyclic building block. 2-indolinone derivatives have become lead compounds in the research of kinase inhibitors.
2-Aminobenzimidazole
CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2161; ORIGINAL_PRECURSOR_SCAN_NO 2159 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2163; ORIGINAL_PRECURSOR_SCAN_NO 2161 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4547; ORIGINAL_PRECURSOR_SCAN_NO 4545 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4569; ORIGINAL_PRECURSOR_SCAN_NO 4568 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4534; ORIGINAL_PRECURSOR_SCAN_NO 4533 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2155; ORIGINAL_PRECURSOR_SCAN_NO 2153 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4517; ORIGINAL_PRECURSOR_SCAN_NO 4515 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4544; ORIGINAL_PRECURSOR_SCAN_NO 4543 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4549; ORIGINAL_PRECURSOR_SCAN_NO 4547 CONFIDENCE standard compound; INTERNAL_ID 1067; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2165; ORIGINAL_PRECURSOR_SCAN_NO 2163 CONFIDENCE standard compound; EAWAG_UCHEM_ID 138 CONFIDENCE standard compound; INTERNAL_ID 2003 CONFIDENCE standard compound; INTERNAL_ID 4008 KEIO_ID A042
4-Hydroxybenzeneacetonitrile
Isolated from white mustard (Brassica alba) as a dec. product of 4-Hydroxybenzyl glucosinolate
Mandelonitrile
Mandelonitrile is a chemical compound of the cyanohydrin class. Small amounts of mandelonitrile occur in the pits of some fruits. (Wikipedia)
Indoxyl
Indoxyl, also known as 1H-indol-3-ol, belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Indoxyl is isomeric with oxindol and is obtained as an oily liquid. Indoxyl exists in all living organisms, ranging from bacteria to humans. Indoxyl is obtained from indican, which is a glycoside. Obermayers reagent is a dilute solution FeCl3 in hydrochloric acid. The hydrolysis of indican yields β-D-glucose and indoxyl. Indigo dye is a product of the reaction of indoxyl by a mild oxidizing agent such as atmospheric oxygen. In chemistry, indoxyl is a nitrogenous substance with the chemical formula: C8H7NO. Indoxyl can be found in urine and is titrated with Obermayers reagent. Indigo dye is a product of the reaction of indoxyl by a mild oxidizing agent, eg. atmospheric oxygen.
Tranylcypromine
A propylamine formed from the cyclization of the side chain of amphetamine. This monoamine oxidase inhibitor is effective in the treatment of major depression, dysthymic disorder, and atypical depression. It also is useful in panic and phobic disorders. (From AMA Drug Evaluations Annual, 1994, p311) N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AF - Monoamine oxidase inhibitors, non-selective D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors
Iminodiacetate (IDA)
Iminodiacetic acid (IDA) is a dicarboxylic acid amine. It is a strongly acidic compound that is very water soluble. It naturally exists as a white powder. IDA is food by-product or intermediate produced via the reaction of glycine with acrylamide through the heating, baking or frying of carbohydrate-rich foods such as potatoes (PMID: 25212154). Acrylamide is typically produced through a Maillard reaction (a heating reaction) of asparagine and various reducing sugars in plant-derived foods (PMID: 12368844). Concentrations of IDA are reduced in the plasma of individuals with autism (PMID: 33087514) and elevated in individuals with acute respiratory distress syndrome (ARDS) (PMID: 30779905). In addition to its role in metabolism, IDA has many industrial applications or roles. For instance, it is an important intermediate in the manufacture the herbicide glyphosate. IDA is also used in capillary electrophoresis for modulating peptide mobility and can be used as a precursor for the manufacture of the indicator xylenol orange. The iminodiacetate anion can act as a tridentate ligand to form a metal complex with two, fused, five membered chelate rings. The proton on the nitrogen atom can be replaced by a carbon atom of a polymer to create an ion-exchange resin, such as chelex 100. Iminodiacetic acid is used in HIDA (hepatobiliary iminodiacetic acid) scans or cholescintigraphy scans, that employ the radionuclide Technetium 99m, to diagnose several diseases in the liver, gallbladder and bile duct. Iminodiacetic acid (IDA) is an polyamino carboxylic acid. The iminodiacetate anion can act as a tridentate ligand to form a metal complex with two, fused, five membered chelate rings. The proton on the nitrogen atom can be replaced by a carbon atom of a polymer to create an ion-exchange resin, such as chelex 100. D064449 - Sequestering Agents > D002614 - Chelating Agents Iminodiacetic acid (IDA) is a chelating agent that strongly binds transition metals[1]. Iminodiacetic acid can be used for removal of toxic metal ions from water[2]. Iminodiacetic acid can serve as a biomarker to potentially predict the severity of ARDS (acute respiratory distress syndrome)[3].
N-hydroxy-L-valine
An N-hydroxyamino acid that is derived from L-valine.
D-Aspartic acid
D-Aspartic acid is the D-isomer of aspartic acid. Since its discovery in invertebrates, free D-aspartate (D-Asp) has been identified in a variety of organisms, including microorganisms, plants, and lower animals, mammals and humans. D-Asp in mammalian tissues is present in specific cells, indicating the existence of specific molecular components that regulate D-Asp levels and localization in tissues. In the rat adrenal medulla, D-Asp is closely associated with adrenaline-cells (A-cells), which account for approximately 80\\\\\\% of the total number of chromaffin cells in the tissue, and which make and store adrenaline. D-Asp appears to be absent from noradrenaline-cells (NA-cells), which comprise approximately 20\\\\\\% of the total number of chromaffin cells in the adrenal medulla, and which make and store noradrenaline. D-aspartate oxidase (EC 1.4.3.1, D-AspO), which catalyzes oxidative deamination of D-Asp, appears to be present only in NA-cells, suggesting that the lack of D-Asp in these cells is due to D-Asp oxidase-mediated metabolism of D-Aspecies In the rat adrenal cortex, the distribution of D-Asp changes during development. It has been suggested that developmental changes in the localization of D-Asp reflects the participation of D-Asp in the development and maturation of steroidogenesis in rat adrenal cortical cells. D-Asp is involved in steroid hormone synthesis and secretion in mammals as well. D-Asp is synthesized intracellularly, most likely by Asp racemase (EC 5.1.1.13). Endogenous D-Asp apparently has two different intracellular localization patterns: cytoplasmic and vesicular. D-Asp release can occur through three distinct pathways: 1) spontaneous, continuous release of cytoplasmic D-Asp, which is not associated with a specific stimulus; 2) release of cytoplasmic D-Asp via a volume-sensitive organic anion channel that connects the cytoplasm and extracellular space; 3) exocytotic discharge of vesicular D-Aspecies D-Asp can be released via a mechanism that involves the L-Glu transporter. D-Asp is thus apparently in dynamic flux at the cellular level to carry out its physiological function(s) in mammals. (PMID: 16755369) [HMDB] D-Aspartic acid is the D-isomer of aspartic acid. Since its discovery in invertebrates, free D-aspartate (D-Asp) has been identified in a variety of organisms, including microorganisms, plants, and lower animals, mammals and humans. D-Asp in mammalian tissues is present in specific cells, indicating the existence of specific molecular components that regulate D-Asp levels and localization in tissues. In the rat adrenal medulla, D-Asp is closely associated with adrenaline-cells (A-cells), which account for approximately 80\\\\\\% of the total number of chromaffin cells in the tissue, and which make and store adrenaline. D-Asp appears to be absent from noradrenaline-cells (NA-cells), which comprise approximately 20\\\\\\% of the total number of chromaffin cells in the adrenal medulla, and which make and store noradrenaline. D-aspartate oxidase (EC 1.4.3.1, D-AspO), which catalyzes oxidative deamination of D-Asp, appears to be present only in NA-cells, suggesting that the lack of D-Asp in these cells is due to D-Asp oxidase-mediated metabolism of D-Asp. In the rat adrenal cortex, the distribution of D-Asp changes during development. It has been suggested that developmental changes in the localization of D-Asp reflects the participation of D-Asp in the development and maturation of steroidogenesis in rat adrenal cortical cells. D-Asp is involved in steroid hormone synthesis and secretion in mammals as well. D-Asp is synthesized intracellularly, most likely by Asp racemase (EC 5.1.1.13). Endogenous D-Asp apparently has two different intracellular localization patterns: cytoplasmic and vesicular. D-Asp release can occur through three distinct pathways: 1) spontaneous, continuous release of cytoplasmic D-Asp, which is not associated with a specific stimulus; 2) release of cytoplasmic D-Asp via a volume-sensitive organic anion channel that connects the cytoplasm and extracellular space; 3) exocytotic discharge of vesicular D-Asp. D-Asp can be released via a mechanism that involves the L-Glu transporter. D-Asp is thus apparently in dynamic flux at the cellular level to carry out its physiological function(s) in mammals (PMID:16755369). (-)-Aspartic acid is an endogenous NMDA receptor agonist. (-)-Aspartic acid is an endogenous NMDA receptor agonist. (-)-Aspartic acid is an endogenous NMDA receptor agonist. (-)-Aspartic acid is an endogenous NMDA receptor agonist.
4-Methyl-1H-benzotriazole
CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1001 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2791
5-Hydroxyindole
This compound belongs to the family of Indoles and Derivatives. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. 5-Hydroxyindole, a hydroxylated indole, can be found in a vast array of pharmacologically active agents and natural products. 5-Hydroxyindole slows desensitization of the 5-HT3 receptor-mediated ion current in N1E-115 neuroblastoma cells[1][2]. 5-Hydroxyindole, a hydroxylated indole, can be found in a vast array of pharmacologically active agents and natural products. 5-Hydroxyindole slows desensitization of the 5-HT3 receptor-mediated ion current in N1E-115 neuroblastoma cells[1][2].
(±)-2-Hydroxy-2-phenylacetonitrile
(±)-2-Hydroxy-2-phenylacetonitrile, also known as mandelonitrile, alpha-hydroxybenzeneacetonitrile or benzal dehyde cyanohydrin, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Mandelonitrile is a chemical compound of the cyanohydrin class. Hydroxy-2-phenylacetonitrile is a potentially toxic compound. The primary mechanism of toxicity for organic nitriles is their production of toxic cyanide ions or hydrogen cyanide. Cyanide is also known produce some of its toxic effects by binding to catalase, glutathione peroxidase, methemoglobin, hydroxocobalamin, phosphatase, tyrosinase, ascorbic acid oxidase, xanthine oxidase, succinic dehydrogenase, and Cu/Zn superoxide dismutase. (±)-2-Hydroxy-2-phenylacetonitrile has been detected, but not quantified, in fruits. This could make (±)-2-hydroxy-2-phenylacetonitrile a potential biomarker for the consumption of these foods. (±)-2- Oxygen therapy can also be administered. Isolated from peach kernels (Prunus persica). (±)-2-Hydroxy-2-phenylacetonitrile is found in fruits.
1,4-Dideoxy-1,4-imino-D-ribitol
1,4-Dideoxy-1,4-imino-D-ribitol is found in fruits. 1,4-Dideoxy-1,4-imino-D-ribitol is an alkaloid from roots of Morus alba (white mulberry). Alkaloid from roots of Morus alba (white mulberry). 1,4-Dideoxy-1,4-imino-D-ribitol is found in wax apple and fruits.
1,2,3,4-Tetrahydroisoquinoline
Tetrahydroisoquinoline is a secondary amine with the chemical formula C9H11N.Like other secondary amines, tetrahydroisoquinoline can be oxidized to the corresponding nitrone using hydrogen peroxide, catalyzed by selenium dioxide.The tetrahydroisoquinoline skeleton is commonly encountered in pharmaceutical drugs, notably quaternary ammonium muscle relaxants. Tetrahydroisoquinoline derivatives may be formed in the body as metabolites of some drugs, and this was once thought to be involved in the development of alcoholism.This theory has now been discredited and is no longer generally accepted by the scientific community, but endogenous production of neurotoxic tetrahydroisoquinoline derivatives such as norsalsolinol continue to be investigated as possible causes for some conditions such as Parkinsons disease.{from wiki) [HMDB] Tetrahydroisoquinoline is a secondary amine with the chemical formula C9H11N.Like other secondary amines, tetrahydroisoquinoline can be oxidized to the corresponding nitrone using hydrogen peroxide, catalyzed by selenium dioxide.The tetrahydroisoquinoline skeleton is commonly encountered in pharmaceutical drugs, notably quaternary ammonium muscle relaxants. Tetrahydroisoquinoline derivatives may be formed in the body as metabolites of some drugs, and this was once thought to be involved in the development of alcoholism.This theory has now been discredited and is no longer generally accepted by the scientific community, but endogenous production of neurotoxic tetrahydroisoquinoline derivatives such as norsalsolinol continue to be investigated as possible causes for some conditions such as Parkinsons disease.{from wiki).
L-2-Amino-5-hydroxypentanoic acid
L-2-Amino-5-hydroxypentanoic acid is found in pulses. L-2-Amino-5-hydroxypentanoic acid is present in jack bean seeds (Canavalia ensiformis
N-Lactoyl ethanolamine
N-Lactoyl ethanolamine is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
2-Methyl-4,5-benzoxazole
2-Methyl-4,5-benzoxazole is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") 2-Methylbenzoxazole is an endogenous metabolite. 2-Methylbenzoxazole is an endogenous metabolite.
3-Methylpyrrolo[1,2-a]pyrazine
3-Methylpyrrolo[1,2-a]pyrazine is a component of roast beef aroma. Component of roast beef aroma
Thioproline
Thioproline (CAS: 444-27-9), also known as 1,3-thiazolidine-4-carboxylic acid or gamma-thioproline, belongs to the class of organic compounds known as L-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Thioproline has been identified in the human placenta (PMID: 32033212).
trans-2-Phenylcyclopropylamine
N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AF - Monoamine oxidase inhibitors, non-selective D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors
1H-Indazol-3-amine
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Dapansutrile
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000893 - Anti-Inflammatory Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
methyl 4-mercaptobutyrimidate
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D007096 - Imidoesters
Thiazolidine-4-carboxylic acid
C274 - Antineoplastic Agent > C2122 - Cell Differentiating Agent > C2131 - Differentiation Inhibitor D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D020011 - Protective Agents > D000975 - Antioxidants D020011 - Protective Agents > D000931 - Antidotes D000970 - Antineoplastic Agents
S-(-)-ureidoglycolate
S-(-)-ureidoglycolate, also known as (S)-ureidoglycolic acid or (2s)-(carbamoylamino)(hydroxy)acetate, is a member of the class of compounds known as N-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom. S-(-)-ureidoglycolate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). S-(-)-ureidoglycolate can be found in a number of food items such as summer grape, saffron, garden cress, and pasta, which makes S-(-)-ureidoglycolate a potential biomarker for the consumption of these food products.
5-Indolol
A member of the class of hydroxyindoles that is 1H-indole in which the hydrogen at position 5 has been replaced by a hydroxy group. 5-Hydroxyindole, a hydroxylated indole, can be found in a vast array of pharmacologically active agents and natural products. 5-Hydroxyindole slows desensitization of the 5-HT3 receptor-mediated ion current in N1E-115 neuroblastoma cells[1][2]. 5-Hydroxyindole, a hydroxylated indole, can be found in a vast array of pharmacologically active agents and natural products. 5-Hydroxyindole slows desensitization of the 5-HT3 receptor-mediated ion current in N1E-115 neuroblastoma cells[1][2].
5-Methyl-1H-benzotriazole
CONFIDENCE standard compound; INTERNAL_ID 2416 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 85 CONFIDENCE standard compound; INTERNAL_ID 4051 CONFIDENCE standard compound; INTERNAL_ID 8216 CONFIDENCE standard compound; EAWAG_UCHEM_ID 167
1-METHYLBENZOTRIAZOLE
CONFIDENCE Reference Standard (Level 1); Source; 1MeBT_MSMS.txt CONFIDENCE standard compound; EAWAG_UCHEM_ID 2798 CONFIDENCE standard compound; INTERNAL_ID 2240
Timonacic
C274 - Antineoplastic Agent > C2122 - Cell Differentiating Agent > C2131 - Differentiation Inhibitor D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D020011 - Protective Agents > D000975 - Antioxidants D020011 - Protective Agents > D000931 - Antidotes D000970 - Antineoplastic Agents
(Z)-form-4-(Tetrahydro-2-furylidene)-2-butynenitrile|4-(Tetrahydro-2-furyliden)but-2-in-nitril
(E)-oct-6-ene-2,4-diynamide|agrocybyne D|Oct-6t-en-2,4-diinamid|oct-6t-ene-2,4-diynamide
3-Hydroxynorvaline
A non-proteinogenic amino-acid derivative that is norvaline (2-aminopentanoic acid) in which a hydrogen at position 3 is replaced by a hydroxy group.
Indolin-2-one
1,3-Dihydro-(2H)-indol-2-one, also known as 2-oxindole or 2-indolinone, belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Indolin-2-one is an indolinone carrying an oxo group at position 2. It is an indolinone and a gamma-lactam. Oxindole is a natural product found in Penicillium with data available. COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Oxindole (Indolin-2-one) is an aromatic heterocyclic building block. 2-indolinone derivatives have become lead compounds in the research of kinase inhibitors. Oxindole (Indolin-2-one) is an aromatic heterocyclic building block. 2-indolinone derivatives have become lead compounds in the research of kinase inhibitors.
2-AMINOBENZIMIDAZOLE
A member of the class of benzimidazoles that is benzimidazole in which the hydrogen at position 2 is replaced by an amino group. CONFIDENCE standard compound; INTERNAL_ID 2240 CONFIDENCE standard compound; INTERNAL_ID 2003
4-Methylbenzotriazole
CONFIDENCE Reference Standard (Level 1); Source; 4MeBT_MSMS.txt CONFIDENCE Reference Standard (Level 1) CONFIDENCE standard compound; INTERNAL_ID 4052
5-Methylbenzotriazole
CONFIDENCE standard compound; INTERNAL_ID 8801 CONFIDENCE Reference Standard (Level 1)
Aspartate
Acquisition and generation of the data is financially supported by the Max-Planck-Society (-)-Aspartic acid is an endogenous NMDA receptor agonist. (-)-Aspartic acid is an endogenous NMDA receptor agonist. (-)-Aspartic acid is an endogenous NMDA receptor agonist. (-)-Aspartic acid is an endogenous NMDA receptor agonist. L-Aspartic acid is is an amino acid, shown to be a suitable proagent for colon-specific agent deliverly. L-Aspartic acid is is an amino acid, shown to be a suitable proagent for colon-specific agent deliverly.
L-beta-Homothreonine
Acquisition and generation of the data is financially supported in part by CREST/JST.
Aspartic Acid
An alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent COVID info from COVID-19 Disease Map, PDB, Protein Data Bank, clinicaltrial, clinicaltrials, clinical trial, clinical trials D018377 - Neurotransmitter Agents > D018846 - Excitatory Amino Acids Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS relative retention time with respect to 9-anthracene Carboxylic Acid is 0.051 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.050 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.054 L-Aspartic acid is is an amino acid, shown to be a suitable proagent for colon-specific agent deliverly. L-Aspartic acid is is an amino acid, shown to be a suitable proagent for colon-specific agent deliverly.
L-Aspartate
L-Aspartic acid is is an amino acid, shown to be a suitable proagent for colon-specific agent deliverly. L-Aspartic acid is is an amino acid, shown to be a suitable proagent for colon-specific agent deliverly.
D-Aspartate
(-)-Aspartic acid is an endogenous NMDA receptor agonist. (-)-Aspartic acid is an endogenous NMDA receptor agonist. (-)-Aspartic acid is an endogenous NMDA receptor agonist. (-)-Aspartic acid is an endogenous NMDA receptor agonist.
L-Aspartic Acid
The L-enantiomer of aspartic acid. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; CKLJMWTZIZZHCS_STSL_0112_Aspartic acid_2000fmol_180430_S2_LC02_MS02_26; 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. L-Aspartic acid is is an amino acid, shown to be a suitable proagent for colon-specific agent deliverly. L-Aspartic acid is is an amino acid, shown to be a suitable proagent for colon-specific agent deliverly.
D-Aspartic acid
The D-enantiomer of aspartic acid. (-)-Aspartic acid is an endogenous NMDA receptor agonist. (-)-Aspartic acid is an endogenous NMDA receptor agonist. (-)-Aspartic acid is an endogenous NMDA receptor agonist. (-)-Aspartic acid is an endogenous NMDA receptor agonist.
2-Methylbenzoxazol
2-Methylbenzoxazole is an endogenous metabolite. 2-Methylbenzoxazole is an endogenous metabolite.
3-Hydroxy-L-valine
A hydroxy-L-valine which carries a hydroxy group at position 3.
2-(6-(Trifluoromethoxy)-1H-indol-3-yl)ethanamine hydrochloride
1H-Azepine, 2,3,6,7-tetrahydro-, hydrochloride (1:1)
tranylcypromine
N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants > N06AF - Monoamine oxidase inhibitors, non-selective D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors C471 - Enzyme Inhibitor > C667 - Monoamine Oxidase Inhibitor
Fluciclovine (18F)
V - Various > V09 - Diagnostic radiopharmaceuticals > V09I - Tumour detection C1446 - Radiopharmaceutical Compound > C2124 - Radioconjugate
DL-Aspartic Acid
3,6-hexahydroxydiphenoylglucose is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 3,6-hexahydroxydiphenoylglucose is soluble (in water) and a very weakly acidic compound (based on its pKa). 3,6-hexahydroxydiphenoylglucose can be found in pomegranate, which makes 3,6-hexahydroxydiphenoylglucose a potential biomarker for the consumption of this food product. Constituent of Allium chinense (rakkyo). Gitogenin 3-[glucosyl-(1->2)-glucosyl-(1->4)-galactoside] is found in onion-family vegetables. Pigment from Phytolacca americana (pokeberry). 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] is found in fruits. Isolated from sugar cane leaves (Saccharum officinarum) Constituent of the famine food Physalis angulata (cutleaf ground cherry). 24,25-Epoxywithanolide D is found in herbs and spices and fruits. Isolated from Melilotus alba (white melilot). cis-o-Coumaric acid 2-glucoside is found in herbs and spices and pulses. D018377 - Neurotransmitter Agents > D018846 - Excitatory Amino Acids
Dapansutrile
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000893 - Anti-Inflammatory Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
95-21-6
2-Methylbenzoxazole is an endogenous metabolite. 2-Methylbenzoxazole is an endogenous metabolite.
5-Indolol
5-Hydroxyindole, a hydroxylated indole, can be found in a vast array of pharmacologically active agents and natural products. 5-Hydroxyindole slows desensitization of the 5-HT3 receptor-mediated ion current in N1E-115 neuroblastoma cells[1][2]. 5-Hydroxyindole, a hydroxylated indole, can be found in a vast array of pharmacologically active agents and natural products. 5-Hydroxyindole slows desensitization of the 5-HT3 receptor-mediated ion current in N1E-115 neuroblastoma cells[1][2].
CHEBI:16667
4-Hydroxybenzyl cyanide is an endogenous metabolite. 4-Hydroxybenzyl cyanide is an endogenous metabolite.
S-(-)-ureidoglycolate
S-(-)-ureidoglycolate, also known as (S)-ureidoglycolic acid or (2s)-(carbamoylamino)(hydroxy)acetate, is a member of the class of compounds known as N-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom. S-(-)-ureidoglycolate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). S-(-)-ureidoglycolate can be found in a number of food items such as summer grape, saffron, garden cress, and pasta, which makes S-(-)-ureidoglycolate a potential biomarker for the consumption of these food products.
IMINODIACETIC ACID
An amino dicarboxylic acid that is glycine in which one of the hydrogens attached to the nitrogen is substituted by a carboxymethyl group. D064449 - Sequestering Agents > D002614 - Chelating Agents Iminodiacetic acid (IDA) is a chelating agent that strongly binds transition metals[1]. Iminodiacetic acid can be used for removal of toxic metal ions from water[2]. Iminodiacetic acid can serve as a biomarker to potentially predict the severity of ARDS (acute respiratory distress syndrome)[3].
4-Hydroxybenzyl cyanide
A hydroxynitrile that is phenylacetonitrile substituted by a hydroxy group at position 4. 4-Hydroxybenzyl cyanide is an endogenous metabolite. 4-Hydroxybenzyl cyanide is an endogenous metabolite.
2-methylbenzoxazole
2-Methylbenzoxazole is an endogenous metabolite. 2-Methylbenzoxazole is an endogenous metabolite.
1H-Indazol-3-amine
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Methyl 4-mercaptobutyrimidate
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D007096 - Imidoesters
2-ureidoglycine
Allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen.
2,2-dihydroxy-3-methylbutanoate
A 2-hydroxy fatty acid anion that is the conjugate base of 2,2-dihydroxy-3-methylbutanoic acid resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3.
Thioproline
A sulfur-containing amino acid that is proline in which the methylene group at position 4 is replaced by a sulfur atom.
(S)-2-ureidoglycine zwitterion
The zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of (S)-2-ureidoglycine.
1,4-dideoxy-1,4-imino-arabinitol
{"Ingredient_id": "HBIN001421","Ingredient_name": "1,4-dideoxy-1,4-imino-arabinitol","Alias": "NA","Ingredient_formula": "C5H11NO3","Ingredient_Smile": "C1C(C(C(N1)CO)O)O","Ingredient_weight": "133.15 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT15049","TCMID_id": "5474","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "451991","DrugBank_id": "NA"}
1,4-dideoxy-1,4-imino-D-arabinitol
{"Ingredient_id": "HBIN001422","Ingredient_name": "1,4-dideoxy-1,4-imino-D-arabinitol","Alias": "NA","Ingredient_formula": "C5H11NO3","Ingredient_Smile": "C1C(C(C(N1)CO)O)O","Ingredient_weight": "133.15 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40775","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "451991","DrugBank_id": "NA"}
alpha-oxyvaline
{"Ingredient_id": "HBIN015631","Ingredient_name": "alpha-oxyvaline","Alias": "\u03b1-oxyvaline","Ingredient_formula": "C5H11NO3","Ingredient_Smile": "CC(C)C(C(=O)O)(N)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "25385;16469","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
beta-oxyvaline
{"Ingredient_id": "HBIN018218","Ingredient_name": "beta-oxyvaline","Alias": "\u03b2-oxyvaline","Ingredient_formula": "C5H11NO3","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "25384;16470","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
