Exact Mass: 118.096279556
Exact Mass Matches: 118.096279556
Found 403 metabolites which its exact mass value is equals to given mass value 118.096279556,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
3-Hydroxyisovaleric acid
3-Hydroxyisovaleric acid is a normal human metabolite excreted in the urine. It is a byproduct of the leucine degradation pathway. Production of 3-hydroxyisovaleric acid begins with the conversion of 3-methylcrotonyl-CoA into 3-methylglutaconyl-CoA in the mitochondria by the biotin-dependent enzyme methylcrotonyl-CoA carboxylase. Biotin deficiencies, certain lifestyle habits (smoking), or specific genetic conditions can reduce methylcrotonyl-CoA carboxylase activity. This reduction can lead to a buildup of 3-methylcrotonyl-CoA, which is converted into 3-hydroxyisovaleryl-CoA by the enzyme enoyl-CoA hydratase. Increased concentrations of 3-methylcrotonyl-CoA and 3-hydroxyisovaleryl-CoA can lead to a disruption of the esterified CoA:free CoA ratio, and ultimately to mitochondrial toxicity. Detoxification of these metabolic end products occur via the transfer of the 3-hydroxyisovaleryl moiety to carnitine forming 3-hydroxyisovaleric acid-carnitine or 3HIA-carnitine, which is then transferred across the inner mitochondrial membrane where 3-hydroxyisovaleric acid is released as the free acid (PMID: 21918059). 3-Hydroxyisovaleric acid has been found to be elevated in smokers and in subjects undergoing long-term anticonvulsant therapy with carbamazepine and/or phenytoin. These levels are elevated due to impairment of renal reclamation of biotin. Levels may also be increased from prolonged consumption of raw egg-whites (PMID: 16895887, 9523856, 15447901, 9176832) (OMIM: 210210, 253270, 600529, 253260, 246450, 210200, 238331). When present in sufficiently high levels, 3-hydroxyisovaleric acid can act as an acidogen and a metabotoxin. An acidogen is an acidic compound that induces acidosis, which has multiple adverse effects on many organ systems. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of 3-hydroxyisovaleric acid are associated with at least a dozen inborn errors of metabolism, including 3-hydroxy-3-methylglutaryl-CoA lyase deficiency, 3-methylglutaconic aciduria type I, biotinidase deficiency and isovaleric aciduria, dihydrolipoamide dehydrogenase deficiency, 3-methylcrotonyl-CoA carboxylase 1 deficiency, 3-hydroxy-3-methylglutaryl-CoA lyase deficiency, late-onset multiple carboxylase deficiency, holocarboxylase synthetase deficiency, and 3-methylcrotonyl-CoA carboxylase 2 deficiency. 3-Hydroxyisovaleric acid is an organic acid. Abnormally high levels of organic acids in the blood (organic acidemia), urine (organic aciduria), the brain, and other tissues lead to general metabolic acidosis. Acidosis typically occurs when arterial pH falls below 7.35. In infants with acidosis, the initial symptoms include poor feeding, vomiting, loss of appetite, weak muscle tone (hypotonia), and lack of energy (lethargy). These can progress to heart, liver, and kidney abnormalities, seizures, coma, and possibly death. These are also the characteristic symptoms of the untreated IEMs mentioned above. Many affected children with organic acidemias experience intellectual disability or delayed development. In adults, acidosis or acidemia is characterized by headaches, confusion, feeling tired, tremors, sleepiness, and seizures. 3-Hydroxyisovaleric acid is a normal human metabolite excreted in the urine. Elevated levels of this compound are found in several inherited disorders such as Dihydrolipoamide dehydrogenase Deficiency, 3-Methylcrotonyl-CoA carboxylase 1 deficiency, 3-Hydroxy-3-methylglutaryl-CoA lyase deficiency (3-hydroxy-3-methylglutaryl -CoA lyase Deficiency, Biotinidase deficiency multiple carboxylase deficiency late-onset , Late onset multiple carboxylase deficiency, HolMcarboxylase synthetase deficiency, 3-Methylcrotonyl-CoA carboxylase 2 deficiency. 3-Hydroxyisovaleric acid is also elevated in smokers, in subjects undergoing long-term anticonvulsant therapy with carbamazepine and/or phenytoin. These levels are elevated due to impairment of renal reclamation of biotin. Levels may also be increased from prolonged consumption of raw egg-whites (PMID: 16895887, 9523856, 15447901, 9176832)(OMIM: 210210, 253270, 600529, 253260, 246450, 210200, 238331) [HMDB] 3-Hydroxyisovaleric acid is a normal endogenous metabolite excreted in the urine. The urinary excretion of 3-hydroxyisovaleric acid is early and sensitive indicator of biotin deficiency[1][2]. 3-Hydroxyisovaleric acid is a normal endogenous metabolite excreted in the urine. The urinary excretion of 3-hydroxyisovaleric acid is early and sensitive indicator of biotin deficiency[1][2].
L-2,4-diaminobutyric acid
L-3-Amino-isobutanoic acid is a component of branched-chain amino acid biosynthesis and metabolism. It can also be used in pyrimidine metabolism. L-3-Amino-isobutanoic acid is produced from S-methylmalonate semialdehyde by the enzyme 4-aminobutyrate aminotransferase. KEIO_ID D038 L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro. L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro.
Benzimidazole
CONFIDENCE standard compound; INTERNAL_ID 1348; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3587; ORIGINAL_PRECURSOR_SCAN_NO 3586 CONFIDENCE standard compound; INTERNAL_ID 1348; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2303; ORIGINAL_PRECURSOR_SCAN_NO 2299 CONFIDENCE standard compound; INTERNAL_ID 1348; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2278; ORIGINAL_PRECURSOR_SCAN_NO 2277 CONFIDENCE standard compound; INTERNAL_ID 1348; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3578; ORIGINAL_PRECURSOR_SCAN_NO 3577 CONFIDENCE standard compound; INTERNAL_ID 1348; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3557; ORIGINAL_PRECURSOR_SCAN_NO 3556 CONFIDENCE standard compound; INTERNAL_ID 1348; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2260; ORIGINAL_PRECURSOR_SCAN_NO 2259 CONFIDENCE standard compound; INTERNAL_ID 1348; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2273; ORIGINAL_PRECURSOR_SCAN_NO 2271 CONFIDENCE standard compound; INTERNAL_ID 1348; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2284; ORIGINAL_PRECURSOR_SCAN_NO 2282 CONFIDENCE standard compound; INTERNAL_ID 1348; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3585; ORIGINAL_PRECURSOR_SCAN_NO 3584 CONFIDENCE standard compound; INTERNAL_ID 1348; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3606; ORIGINAL_PRECURSOR_SCAN_NO 3604 CONFIDENCE standard compound; INTERNAL_ID 1348; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3575; ORIGINAL_PRECURSOR_SCAN_NO 3574 CONFIDENCE standard compound; INTERNAL_ID 1348; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2284; ORIGINAL_PRECURSOR_SCAN_NO 2282 D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics CONFIDENCE standard compound; INTERNAL_ID 8120 KEIO_ID B007
3-Methylamino-L-alanine
D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018690 - Excitatory Amino Acid Agonists
5-Hydroxypentanoic acid
5-Hydroxypentanoic acid belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. 5-Hydroxypentanoic acid has been found to be a microbial metabolite (PMID: 20615997).
alpha-Methylstyrene
alpha-Methylstyrene belongs to the family of Phenylpropenes. These are compounds containing a phenylpropene moeity, which consists of a propene substituent bound to a phenyl group.
2-Butoxyethanol
2-Butoxyethanol is used in food processing as a processing aid, sanitizer, solvent, etc 2-Butoxyethanol is an organic solvent with the formula C6H14O2. It is a colorless liquid with a sweet, ether-like odour. It is a butyl ether of ethylene glycol, but should not be confused with it. The main use of 2-butoxyethanol is as a solvent in paints and surface coatings, followed by cleaning products and inks. Other products which contain 2-butoxyethanol include acrylic resin formulations, asphalt release agents, firefighting foam, leather protectors, oil spill dispersants, bowling pin and lane degreaser, and photographic strip solutions. 2-Butoxyethanol is a primary ingredient of various whiteboard cleaners, liquid soaps, cosmetics, dry cleaning solutions, lacquers, varnishes, herbicides, and latex paints. It also seems to be excellent at killing most insects and arachnids It is used in food processing as a processing aid, sanitizer, solvent, etc
3-Hydroxyvaleric acid
3-Hydroxyvaleric acid is a 5-carbon ketone body. 3-Hydroxyvaleric acid is anaplerotic, meaning it can refill the pool of TCA cycle intermediates.
2-Hydroxyvaleric acid
2-Hydroxyvaleric acid is an organic acid present in human biofluids. Its presence in urine has been associated with lactic acidosis, which occurs in Succinic Acidemia (OMIM 600335), a syndrome of organic acidemia associated with congenital lactic acidosis and decreased NADH-cytochrome c reductase activity. 2-Hydroxyvaleric acid presence associated with lactic acidosis has also been found in Propionyl-CoA carboxylase deficiency (OMIM 253260), or Multiple carboxylase deficiency (MCD), an autosomal recessive metabolic disorder characterized primarily by cutaneous and neurologic abnormalities. (PMID: 9389332, 1790187, 3378323, 3383430, 7313494) [HMDB] 2-Hydroxyvaleric acid is an organic acid present in human biofluids. Its presence in urine has been associated with lactic acidosis, which occurs in Succinic Acidemia (OMIM 600335), a syndrome of organic acidemia associated with congenital lactic acidosis and decreased NADH-cytochrome c reductase activity. 2-Hydroxyvaleric acid presence associated with lactic acidosis has also been found in Propionyl-CoA carboxylase deficiency (OMIM 253260), or Multiple carboxylase deficiency (MCD), an autosomal recessive metabolic disorder characterized primarily by cutaneous and neurologic abnormalities. (PMID: 9389332, 1790187, 3378323, 3383430, 7313494).
2-Hydroxy-3-methylbutyric acid
2-Hydroxy-3-methylbutyric acid (also known as 2-hydroxyisovaleric acid) is a metabolite found in the urine of patients with phenylketonuria (PMID: 7978272), methylmalonic acidemia, propionic acidemia, 3-ketothiolase deficiency, isovaleric acidemia, 3-methylcrotonylglycemia, 3-hydroxy-3-methylglutaric acidemia, multiple carboxylase deficiency, glutaric aciduria, ornithine transcarbamylase deficiency, glyceroluria, tyrosinemia type I, galactosemia, and maple syrup urine disease (PMID: 11048741). 2-Hydroxyisovaleric acid has also been identified in the urine of patients with lactic acidosis and ketoacidosis (PMID: 884872), and in the urine of severely asphyxiated babies (PMID: 1610944). 2-Hydroxyisovaleric acid originates mainly from ketogenesis and from the metabolism of valine, leucine, and isoleucine (PMID: 6434570). 2-Hydroxy-3-methylbutyric acid has been identified in the human placenta (PMID: 32033212). 2-Hydroxy-3-methylbutyric acid is a metabolite found in the urine of patients with Phenylketonuria (PMID 7978272), Methylmalonic acidemia, Propionic acidemia, 3-Ketothiolase deficiency, Isovaleric acidemia, 3-Methylcrotonylglycemia, 3-Hydroxy-3-methylglutaric acidemia, Multiple carboxylase deficiency, Glutaric aciduria, Ornithine transcarbamylase deficiency, glyceroluria, Tyrosinemia type 1, Galactosemia, and Maple syrup urine disease (PMID 11048741) [HMDB] 2-Hydroxy-3-methylbutanoic acid is a close structure analogue of GHB, which is a naturally occurring neurotransmitter and a psychoactive agent.
2-Hydroxy-2-methylbutyric acid
2-Hydroxy-2-methylbutyric acid, also known as (+/-)-2-hydroxy-2-methylbutanoate or 2-methyl-2-hydroxybutyric acid, belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. 2-Hydroxy-2-methylbutyric acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2-Hydroxy-2-methylbutyric acid is an unusual metabolite found in the urine of patients with 2-hydroxyglutaric aciduria and maple syrup urine disease. 2-Hydroxy-2-methylbutyric acid is also a secondary metabolite found in human urine after exposure to the gasoline additive tert-amyl-Me-ether (TAME). (PMID 11504147, 10828258, 9260660, 11482739) [HMDB] (±)-2-Hydroxy-2-methylbutyric acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=3739-30-8 (retrieved 2024-07-02) (CAS RN: 3739-30-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). 2-Hydroxy-2-methylbutanoic acid, an unusual metabolite, is associated with 2-hydroxyglutaric aciduria and maple syrup urine disease.
(2S,3R)-3-Hydroxy-2-methylbutanoic acid
3-Hydroxy-2-methyl-butanoic acid (HMBA)is a normal urinary metabolite involved in the isoleucine catabolism, as well as presumably b-oxidation of fatty acids and ketogenesis, excreted in abnormally high amounts in beta-ketothiolase deficiency. Differences in the enantiomeric ratio of HMBA may originate from the enantioselectivity of different enzyme systems (PMID 10755375) [HMDB] 3-Hydroxy-2-methylbutanoic acid (HMBA) is a normal urinary metabolite involved in isoleucine catabolism, beta-oxidation of fatty acids, and ketogenesis. HMDB is excreted in abnormally high amounts in beta-ketothiolase deficiency. Differences in the enantiomeric ratio of HMBA may originate from the enantioselectivity of different enzyme systems (PMID: 10755375).
3-Hydroxyvaleric acid
3-Hydroxyvaleric acid may be products of the condensation of propionyl-CoA with acetyl-CoA catalyzed by 3-oxoacyl-CoA thiolases. An increase amount of 3-hydroxyvaleric acid can be found in methylmalonic acidemia and propionic acidemia. (PMID: 630060) [HMDB] 3-Hydroxyvaleric acid may be products of the condensation of propionyl-CoA with acetyl-CoA catalyzed by 3-oxoacyl-CoA thiolases. An increase amount of 3-hydroxyvaleric acid can be found in methylmalonic acidemia and propionic acidemia. (PMID: 630060). 3-Hydroxyvaleric acid is a 5-carbon ketone body. 3-Hydroxyvaleric acid is anaplerotic, meaning it can refill the pool of TCA cycle intermediates.
2,4-Diaminobutyric acid
2,4-Diaminobutyric acid, also known as 2,4-diaminobutanoate or Dbu, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 2,4-Diaminobutyric acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2,4-Diaminobutyric acid exists in all living organisms, ranging from bacteria to humans. Outside of the human body, 2,4-Diaminobutyric acid has been detected, but not quantified in cow milk. This could make 2,4-diaminobutyric acid a potential biomarker for the consumption of these foods. 2,4-Diaminobutyric acid is a non-physiological, cationic amino acid analogue that is transported into cells by System A with potent antitumoral activity in vitro against human glioma cells, the result of the pronounced concentrated uptake of DAB in glioma cells to the extent that a cellular lysis could occur due to osmotic reasons. 2,4-Diaminobutyric acid is a non-physiological, cationic amino acid analogue that is transported into cells by System A with potent antitumoral activity in vitro against human glioma cells, the result of the pronounced concentrated uptake of DAB in glioma cells to the extent that a cellular lysis could occur due to osmotic reasons. (PMID: 1561943) [HMDB] L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro. L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro.
Diisopropyl sulfide
Diisopropyl sulfide, also known as 2,2-thiobis-propane, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Diisopropyl sulfide is possibly neutral. Diisopropyl sulfide is a garlic, sulfury, and vegetable tasting compound.
1,1-Diethoxyethane
1,1-Diethoxyethane is found in garden onion. 1,1-Diethoxyethane is a flavouring ingredient used in fruit, rum and whisky flavour Flavouring ingredient used in fruit, rum and whisky flavours. 1,1-Diethoxyethane is found in garden onion.
Ethyl lactate
Ethyl lactate, also known as ethyl 2-hydroxypropanoate, is the ethyl ester obtained of 2-hydroxypropanoic acid. It is a secondary alcohol, a lactate ester and an ethyl ester. It derives from a 2-hydroxypropanoic acid. It is an organic compound with the formula CH3CH(OH)CO2CH2CH3. Ethyl lactate is found naturally in small quantities in a wide variety of foods including wine, chicken, and various fruits. The odor of ethyl lactate when dilute is mild, buttery, creamy, with hints of fruit and coconut. It is also found in cabbage, peas, vinegar, bread, roasted chicken, butter, blackberry, pineapple, raspberry and various wines and spirits. This compound is considered biodegradable and can be used as a water-rinsable degreaser. he odor of ethyl lactate when dilute is mild, buttery, creamy, with hints of fruit and coconut. Ethyl lactate is produced from biological sources, and can be either the levo (S) form or dextro (R) form, depending on the organism that is the source of the lactic acid. Most biologically sourced ethyl lactate is ethyl (−)-L-lactate (ethyl (S)-lactate). Ethyl lactate is also produced industrially from petrochemical stocks, and this ethyl lactate consists of the racemic mixture of levo and dextro forms. Because both enantiomers are found in nature, and because ethyl lactate is easily biodegradable, it is considered to be a "green solvent". Ethyl lactate and its aqueous solutions are used as sustainable media for organic synthesis. Due to its relatively low toxicity, ethyl lactate is used commonly in pharmaceutical preparations, food additives, and fragrances. Ethyl lactate is also used as solvent for nitrocellulose, cellulose acetate, and cellulose ethers. Present in cabbage, peas, vinegar, bread, roasted chicken, butter, blackberry, pineapple, raspberry and various wines and spirits. Flavouring agent
1-Hexanethiol
1-Hexanethiol is found in animal foods. 1-Hexanethiol is a food additive listed in the EAFUS food Additive Database (Jan. 2001). 1-Hexanethiol is present in cooked meats. 1-Hexanethiol is a food flavouring agent. 1-Hexanethiol is a food additive listed in the EAFUS Food Additive Database (Jan. 2001). It is found in cooked meats. Used as a food flavouring agent.
(±)-1,5-Hexanediol
(±)-1,5-Hexanediol is a food additive (±)-1,5-Hexanediol is a food additiv
Dipropyl sulfide
Dipropyl sulfide is found in soft-necked garlic. Dipropyl sulfide is found in garlic, onion and mustard [Goodscents Found in garlic, onion and mustard [Goodscents]
7-Azaindolizine
7-Azaindolizine is found in animal foods. 7-Azaindolizine is a component of roast beef aroma. Component of roast beef aroma. 7-Azaindolizine is found in animal foods.
Indane
Indane belongs to the family of Indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
Methyl 3-hydroxybutyrate
Methyl 3-hydroxybutyrate belongs to beta hydroxy acids and derivatives class of compounds. Those are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Thus, methyl 3-hydroxybutyrate is considered to be a fatty ester lipid molecule. Methyl 3-hydroxybutyrate is soluble (in water) and an extremely weak acidic compound (based on its pKa). Methyl 3-hydroxybutyrate has a mild and apple taste. Methyl 3-hydroxybutyrate is a constituent of pineapple; Methyl 3-hydroxybutyrate is a flavouring ingredient [CCD].
2-Methyl-3-hydroxybutyric acid
3-Hydroxy-2-methyl-butanoic acid (HMBA) is a normal urinary metabolite involved in the isoleucine catabolism, as well as presumably beta-oxidation of fatty acids and ketogenesis, excreted in abnormally high amounts in beta-ketothiolase deficiency, which is a genetic disorder. Differences in the enantiomeric ratio of HMBA may originate from the enantioselectivity of different enzyme systems (PMID 10755375). 3-Hydroxy-2-methyl-butanoic acid (HMBA)is a normal urinary metabolite involved in the isoleucine catabolism, as well as presumably beta-oxidation of fatty acids and ketogenesis, excreted in abnormally high amounts in beta-ketothiolase deficiency. Differences in the enantiomeric ratio of HMBA may originate from the enantioselectivity of different enzyme systems (PMID 10755375) [HMDB]
3-hydroxy-2-ethylpropionate
Isolated excretion of 2-ethylhydracrylic acid (2-methylbutyrylglycine; 2-MBG) is the hallmark of short/branched-chain acyl-CoA dehydrogenase deficiency (SBCADD), a defect in the proximal pathway of L-isoleucine oxidation (PMID: 15615815). Normal human urine contains small amounts (less than 4 mg/g of creatinine) of 2-ethylhydracrylic acid. Urinary excretion of 2-ethylhydracrylic acid is variably increased in defects of isoleucine oxidation at distal steps in the catabolic pathway (3-oxoacyl-CoA thiolase deficiency and methylmalonyl-CoA mutase deficiency) and is diminished when proximal steps of the oxidative pathway are blocked as in branched-chain oxo acid decarboxylase deficiency (maple syrup urine disease) (PMID: 1016232). 2-Ethylhydracrylic acid has been identified in the human placenta (PMID: 32033212). Isolated excretion of 2-Ethylhydracrylic acid (2-methylbutyrylglycine; 2-MBG) is the hallmark of short/branched-chain acyl-CoA dehydrogenase deficiency (SBCADD), a defect in the proximal pathway of L-isoleucine oxidation (PMID 15615815)
3-Hydroxy-2-methyl-[S-(R,R)]-butanoic acid
3-Hydroxy-2-methyl-butanoic acid (HMBA)is a normal urinary metabolite involved in the isoleucine catabolism, as well as presumably b-oxidation of fatty acids and ketogenesis, excreted in abnormally high amounts in beta-ketothiolase deficiency. Differences in the enantiomeric ratio of HMBA may originate from the enantioselectivity of different enzyme systems (PMID 10755375) [HMDB] 3-Hydroxy-2-methyl-butanoic acid (HMBA) is a normal urinary metabolite involved in the isoleucine catabolism, as well as presumably b-oxidation of fatty acids and ketogenesis, excreted in abnormally high amounts in beta-ketothiolase deficiency. Differences in the enantiomeric ratio of HMBA may originate from the enantioselectivity of different enzyme systems (PMID 10755375).
Erythronilic acid
Erythronilic acid, also known as (2R,3S)-3-hydroxy-2-methylbutanoic acid (HMBA), is a normal urinary metabolite involved in isoleucine catabolism, beta-oxidation of fatty acids, and ketogenesis. HMDB is excreted in abnormally high amounts in beta-ketothiolase deficiency. Differences in the enantiomeric ratio of HMBA may originate from the enantioselectivity of different enzyme systems (PMID: 10755375). 3-Hydroxy-2-methyl-butanoic acid (HMBA)is a normal urinary metabolite
4-Hydroxyisovaleric acid
4-hydroxyisovaleric acid is a metabolite of isovaleric acid that has been reported to be found in the urine of patients with isovaleric acidemia. It seems to be an intermediate product in the formation of methylsuccinic acid from isovaleric acid by omega-. oxidation. 4-hydroxyisovaleric acid is a metabolite of isovaleric acid that has been reported to be found in the urine of patients with isovaleric acidemia. It seems to be an intermediate product in the formation of methylsuccinic acid from isovaleric acid by omega-
5H-Cyclopentapyrazine
5H-Cyclopentapyrazine is found in pulses. 5H-Cyclopentapyrazine is a constituent of shoyu (soy sauce). Constituent of shoyu (soy sauce). 5H-Cyclopentapyrazine is found in pulses.
4-Methyl-1,2-dihydroxypentane
4-Methyl-1,2-dihydroxypentane belongs to the family of Secondary Alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R) (R,R=alkyl, aryl)
Diethyl carbonate
Diethyl carbonate belongs to the family of Dicarboxylic Acids and Derivatives. These are organic compounds containing exactly two carboxylic acid groups
N-Ethyl-N-(2-hydroxyethyl)nitrosamine
D009676 - Noxae > D002273 - Carcinogens
Indazole
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4-Methylstyrene
P-methylstyrene, also known as 4-vinyltoluene or 1-ethenyl-4-methylbenzene, is a member of the class of compounds known as styrenes. Styrenes are organic compounds containing an ethenylbenzene moiety. P-methylstyrene can be found in guava, which makes P-methylstyrene a potential biomarker for the consumption of this food product. α-Methylstyrene (AMS) is a chemical intermediate used in the manufacture of plasticizers, resins and polymers. It is a co-product formed in a variation of the cumene process. The homopolymer obtained from this monomer, poly(α-methylstyrene), is unstable, being characterized by a low ceiling temperature .
2-Ethylhydracrylic acid
A branched-chain saturated fatty acid that is butanoic acid substituted by a hydroxymethyl group at position 2. It is a metabolite derived from the isoleucine metabolism.
7-Azaindole
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1,1,3-Trimethyl-2-thiourea
CONFIDENCE standard compound; INTERNAL_ID 886; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3597; ORIGINAL_PRECURSOR_SCAN_NO 3595 CONFIDENCE standard compound; INTERNAL_ID 886; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3617; ORIGINAL_PRECURSOR_SCAN_NO 3615 CONFIDENCE standard compound; INTERNAL_ID 886; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3613; ORIGINAL_PRECURSOR_SCAN_NO 3609 CONFIDENCE standard compound; INTERNAL_ID 886; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3630; ORIGINAL_PRECURSOR_SCAN_NO 3627 CONFIDENCE standard compound; INTERNAL_ID 886; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3624; ORIGINAL_PRECURSOR_SCAN_NO 3619 CONFIDENCE standard compound; INTERNAL_ID 886; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3629; ORIGINAL_PRECURSOR_SCAN_NO 3626
2-Hydroxypentanoic acid
A 2-hydroxy monocarboxylic acid that is valeric (pentanoic) acid substituted at the alpha-position by a hydroxy group. Acquisition and generation of the data is financially supported in part by CREST/JST.
Indazole
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 8312 CONFIDENCE standard compound; INTERNAL_ID 8153
Betaine
[C5H12NO2]+ (118.08679919999999)
[Raw Data] CBA64_Betaine_pos_20eV.txt [Raw Data] CBA64_Betaine_pos_10eV.txt
2-Hydroxy-3-methylbutyric acid
A valine derivative that is valine in which the amino group has been replaced by a hydroxy group. 2-Hydroxy-3-methylbutanoic acid is a close structure analogue of GHB, which is a naturally occurring neurotransmitter and a psychoactive agent.
3-Hydroxyisovaleric acid
A 3-hydroxy monocarboxylic acid that is isovaleric acid substituted at position 3 by a hydroxy group. Used as indicator of biotin deficiency. 3-Hydroxyisovaleric acid is a normal endogenous metabolite excreted in the urine. The urinary excretion of 3-hydroxyisovaleric acid is early and sensitive indicator of biotin deficiency[1][2]. 3-Hydroxyisovaleric acid is a normal endogenous metabolite excreted in the urine. The urinary excretion of 3-hydroxyisovaleric acid is early and sensitive indicator of biotin deficiency[1][2].
2-Hydroxy-2-methylbutyric acid
A branched-chain fatty acid that is 2-methylbutyric acid substituted at C-2 by a hydroxy group. 2-Hydroxy-2-methylbutanoic acid, an unusual metabolite, is associated with 2-hydroxyglutaric aciduria and maple syrup urine disease.
2,4-Diaminobutyric acid
A diamino acid that is butyric acid in which a hydrogen at position 2 and a hydrogen at position 4 are replaced by amino groups.
b-Hydroxyisovalerate
3-Hydroxyisovaleric acid is a normal endogenous metabolite excreted in the urine. The urinary excretion of 3-hydroxyisovaleric acid is early and sensitive indicator of biotin deficiency[1][2]. 3-Hydroxyisovaleric acid is a normal endogenous metabolite excreted in the urine. The urinary excretion of 3-hydroxyisovaleric acid is early and sensitive indicator of biotin deficiency[1][2].
FA 5:0;O
2-Hydroxy-3-methylbutanoic acid is a close structure analogue of GHB, which is a naturally occurring neurotransmitter and a psychoactive agent.
Carbamimidothioic acid,N,N-dimethyl-, methyl ester
L-threoninate
An L-alpha-amino acid anion that is the conjugate base of L-threonine, arising from deprotonation of the carboxy group.
H-Dab.HBr
A 2,4-diaminobutyric acid that has S-configuration. 2,4-diaminobutyric acid, also known as L-2,4-diaminobutanoate or alpha,gamma-diaminobutyrate, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. 2,4-diaminobutyric acid is soluble (in water) and a moderately acidic compound (based on its pKa). 2,4-diaminobutyric acid can be synthesized from butyric acid. 2,4-diaminobutyric acid is also a parent compound for other transformation products, including but not limited to, N(4)-acetyl-L-2,4-diaminobutyric acid, (2S)-2-acetamido-4-aminobutanoic acid, and L-alpha-amino-gamma-oxalylaminobutyric acid. 2,4-diaminobutyric acid can be found in a number of food items such as caraway, chia, atlantic herring, and chayote, which makes 2,4-diaminobutyric acid a potential biomarker for the consumption of these food products. 2,4-diaminobutyric acid can be found primarily in blood and urine. Moreover, 2,4-diaminobutyric acid is found to be associated with alzheimers disease. L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro. L-DABA (L-2,4-Diaminobutyric acid) is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro.
(2S,3S)-3-hydroxy-2-methylbutanoic acid
A 2-methyl-3-hydroxybutyric acid that has (2S,3S)-configuration.
N,N,N-trimethylaminomethaneboronate
C4H13BNO2+ (118.10392879999999)
(4R)-4-hydroxypentanoic acid
An (omega-1)-hydroxy fatty acid that is valeric acid in which the 4-pro-R hydrogen is replaced by a hydroxy group.
4-Amino-3-hydroxybutanoate
The conjugate base of gamma-amino-beta-hydroxybutyric acid arising from deprotonation of the carboxy group.
Homoserinate
An alpha-amino-acid anion resulting from the removal of a proton from the carboxy group of homoserine.
BENZIMIDAZOLE
D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics
L-BMAA
A non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a methylamino group. A non-proteinogenic amino acid produced by cyanobacteria, it is a neurotoxin that has been postulated as a possible cause of neurodegenerative disorders of aging such as Alzheimers disease, amyotrophic lateral sclerosis, and the amyotrophic lateral sclerosis/parkinsonism-dementia complex (ALS-PDC) syndrome of Guam. D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018690 - Excitatory Amino Acid Agonists
5-Hydroxyvaleric Acid
An omega-hydroxy fatty acid consisting of pentanoic acid carrying a hydroxy group at C-5.
Cystadane
C5H12NO2+ (118.08679919999999)
D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents > D008082 - Lipotropic Agents D009676 - Noxae > D000963 - Antimetabolites COVID info from COVID-19 Disease Map D005765 - Gastrointestinal Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
N-ETHYL-N-(2-HYDROXYETHYL)NITROSAMINE
D009676 - Noxae > D002273 - Carcinogens
(R)-2-hydroxy-3-methylbutyric acid
The R-enantiomer of 2-hydroxy-3-methylbutyric acid.
(R)-3-hydroxypentanoic acid
A 3-hydroxypentanoic acid in which the chiral centre at position 3 has R-configuration.
(S)-3-hydroxypentanoic acid
A 3-hydroxypentanoic acid in which the chiral centre at position 3 has S-configuration.
N,N,N-trimethylglycinium
A quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and carboxymethyl.
(S)-2-hydroxy-3-methylbutyric acid
The S-enantiomer of 2-hydroxy-3-methylbutyric acid. It is used as a chiral building block for peptide synthesis.
ethyl 2-hydroxypropanoate
The ethyl ester obtained of 2-hydroxypropanoic acid.
3-Hydroxy-2-methylbutanoic acid
A 3-hydroxy monocarboxylic acid that is butyric acid which is substituted by a methyl group and a hydroxy group at positions 2 and 3, respectively.
3-Hydroxypentanoic acid
A short-chain fatty acid that is valeric acid in which one of the methylene hydrogens at position 3 has been replaced by a hydroxy group.
β-methylamino L-alanine
beta-Methylamino-L-alanine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on beta-Methylamino-L-alanine.
Benzene,(isocyanomethyl)-
{"Ingredient_id": "HBIN017765","Ingredient_name": "Benzene,(isocyanomethyl)-","Alias": "NA","Ingredient_formula": "C8H8N+","Ingredient_Smile": "C#[N+]CC1=CC=CC=C1","Ingredient_weight": "118.16 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "41244","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "6327127","DrugBank_id": "NA"}