Exact Mass: 132.066065
Exact Mass Matches: 132.066065
Found 500 metabolites which its exact mass value is equals to given mass value 132.066065,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Cinnamaldehyde
(E)-cinnamaldehyde is the E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes. It has a role as a hypoglycemic agent, an EC 4.3.1.24 (phenylalanine ammonia-lyase) inhibitor, a vasodilator agent, an antifungal agent, a flavouring agent, a plant metabolite and a sensitiser. It is a 3-phenylprop-2-enal and a member of cinnamaldehydes. Cinnamaldehyde is a naturally occurring flavonoid that gives the spice cinnamon its flavour and odour. It occurs naturally in the bark of cinnamon trees and other species of the genus Cinnamomum such as camphor and cassia. Sensitivity to cinnamaldehyde may be identified with a clinical patch test. Cinnamaldehyde is a Standardized Chemical Allergen. The physiologic effect of cinnamaldehyde is by means of Increased Histamine Release, and Cell-mediated Immunity. Cinnamaldehyde is a natural product found in Chaerophyllum bulbosum, Cinnamomum sieboldii, and other organisms with data available. Cinnamaldehyde is the aldehyde that gives cinnamon its flavor and odor. Cinnamaldehyde occurs naturally in the bark of cinnamon trees and other species of the genus Cinnamomum like camphor and cassia. These trees are the natural source of cinnamon, and the essential oil of cinnamon bark is about 90\\\\% cinnamaldehyde. Cinnamaldehyde is also used as a fungicide. Proven effective on over 40 different crops, cinnamaldehyde is typically applied to the root systems of plants. Its low toxicity and well-known properties make it ideal for agriculture. To a lesser extent, cinnamaldehyde is an effective insecticide, and its scent is also known to repel animals like cats and dogs. Cinnamaldehyde is also known as a corrosion inhibitor for steel and other ferrous alloys in corrosive fluids. It can be used in combination with additional components such as dispersing agents, solvents and other surfactants. Concentrated cinnamaldehyde is a skin irritant, and the chemical is toxic in large doses, but no agencies suspect the compound is a carcinogen or poses a long-term health hazard. Most cinnamaldehyde is excreted in urine as cinnamic acid, an oxidized form of cinnamaldehyde. Cinnamaldehyde is a metabolite found in or produced by Saccharomyces cerevisiae. Cinnamaldehyde, also known as (E)-3-phenyl-2-propenal or 3-phenylacrylaldehyde, is a member of the class of compounds known as cinnamaldehydes. Cinnamaldehydes are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. Cinnamaldehyde is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cinnamaldehyde is a sweet, candy, and cinnamon tasting compound and can be found in a number of food items such as sour cherry, rubus (blackberry, raspberry), horseradish, and sea-buckthornberry, which makes cinnamaldehyde a potential biomarker for the consumption of these food products. Cinnamaldehyde can be found primarily in feces, as well as in human neuron and skin tissues. Cinnamaldehyde exists in all eukaryotes, ranging from yeast to humans. Cinnamaldehyde is a non-carcinogenic (not listed by IARC) potentially toxic compound. Cinnamaldehyde is an organic compound with the formula C6H5CH=CHCHO. Occurring naturally as predominantly the trans (E) isomer, it gives cinnamon its flavor and odor. It is a flavonoid that is naturally synthesized by the shikimate pathway. This pale yellow, viscous liquid occurs in the bark of cinnamon trees and other species of the genus Cinnamomum. The essential oil of cinnamon bark is about 50\\\\% cinnamaldehyde . The specific symptoms that can result from cinnamic aldehyde allergy can vary considerably amongst patients from a severe anaphylactic reaction to asthma, abdominal symptoms, eczema or headaches (L2140) (T3DB). Cinnamaldehyde is the aldehyde that gives cinnamon its flavor and odor. Cinnamaldehyde occurs naturally in the bark of cinnamon trees and other species of the genus Cinnamomum like camphor and cassia. These trees are the natural source of cinnamon, and the essential oil of cinnamon bark is about 90\\\\% cinnamaldehyde. Cinnamaldehyde is also used as a fungicide. Proven effective on over 40 different crops, cinnamaldehyde is typically applied to the root systems of plants. Its low toxicity and well-known properties make it ideal for agriculture. To a lesser extent, cinnamaldehyde is an effective insecticide, and its scent is also known to repel animals like cats and dogs. Cinnamaldehyde is also known as a corrosion inhibitor for steel and other ferrous alloys in corrosive fluids. It can be used in combination with additional components such as dispersing agents, solvents and other surfactants. Concentrated cinnamaldehyde is a skin irritant, and the chemical is toxic in large doses, but no agencies suspect the compound is a carcinogen or poses a long-term health hazard. Most cinnamaldehyde is excreted in urine as cinnamic acid, an oxidized form of cinnamaldehyde. D020011 - Protective Agents > D016587 - Antimutagenic Agents D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents D000970 - Antineoplastic Agents Acquisition and generation of the data is financially supported in part by CREST/JST. trans-Cinnamaldehyde can be used to prepare highly polyfunctionalized furan ring by reaction of alkyl isocyanides with dialkyl acetylenedicarboxylate[1]. trans-Cinnamaldehyde can be used to synthesize trans-cinnamaldehyde -β-cyclodextrin complex, an antimicrobial edible coating that increases the shelf life of fresh-cut fruits[2]. trans-Cinnamaldehyde can be used to prepare highly polyfunctionalized furan ring by reaction of alkyl isocyanides with dialkyl acetylenedicarboxylate[1]. trans-Cinnamaldehyde can be used to synthesize trans-cinnamaldehyde -β-cyclodextrin complex, an antimicrobial edible coating that increases the shelf life of fresh-cut fruits[2].
3-ureidopropionate
Ureidopropionic acid, also known as 3-ureidopropanoate or N-carbamoyl-beta-alanine, belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Ureidopropionic acid is an intermediate in the metabolism of uracil. More specifically, it is a breakdown product of dihydrouracil and is produced by the enzyme dihydropyrimidase. It is further decomposed into beta-alanine via the enzyme beta-ureidopropionase. Ureidopropionic acid is essentially a urea derivative of beta-alanine. High levels of ureidopropionic acid are found in individuals with beta-ureidopropionase (UP) deficiency (PMID: 11675655). Enzyme deficiencies in pyrimidine metabolism are associated with a risk for severe toxicity against the antineoplastic agent 5-fluorouracil. Ureidopropionic acid has been detected, but not quantified in, several different foods, such as gram beans, broccoli, climbing beans, oriental wheat, and mandarin orange (clementine, tangerine). This could make ureidopropionic acid a potential biomarker for the consumption of these foods. N-Carbamoyl-β-alanine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=462-88-4 (retrieved 2024-07-01) (CAS RN: 462-88-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Ureidopropionic acid (3-Ureidopropionic acid) is an intermediate in the metabolism of uracil.
Asparagine
Asparagine (Asn) or L-asparagine 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-asparagine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Asparagine is found in all organisms ranging from bacteria to plants to animals. In humans, asparagine is not an essential amino acid, which means that it can be synthesized from central metabolic pathway intermediates in humans and is not required in the diet. The precursor to asparagine is oxaloacetate. Oxaloacetate is converted to aspartate using a transaminase enzyme. This enzyme transfers the amino group from glutamate to oxaloacetate producing alpha-ketoglutarate and aspartate. The enzyme asparagine synthetase produces asparagine, AMP, glutamate, and pyrophosphate from aspartate, glutamine, and ATP. In the asparagine synthetase reaction, ATP is used to activate aspartate, forming beta-aspartyl-AMP. Glutamine donates an ammonium group which reacts with beta-aspartyl-AMP to form asparagine and free AMP. Since the asparagine side chain can make efficient hydrogen bond interactions with the peptide backbone, asparagines are often found near the beginning and end of alpha-helices, and in turn motifs in beta sheets. Its role can be thought as "capping" the hydrogen bond interactions which would otherwise need to be satisfied by the polypeptide backbone. Asparagine also provides key sites for N-linked glycosylation, a modification of the protein chain that is characterized by the addition of carbohydrate chains. A reaction between asparagine and reducing sugars or reactive carbonyls produces acrylamide (acrylic amide) in food when heated to sufficient temperature (i.e. baking). These occur primarily in baked goods such as French fries, potato chips, and roasted coffee. Asparagine was first isolated in 1806 from asparagus juice --hence its name. Asparagine was the first amino acid to be isolated. The smell observed in the urine of some individuals after the consumption of asparagus is attributed to a byproduct of the metabolic breakdown of asparagine, asparagine-amino-succinic-acid monoamide. However, some scientists disagree and implicate other substances in the smell, especially methanethiol. [Spectral] L-Asparagine (exact mass = 132.05349) and L-Aspartate (exact mass = 133.03751) 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. One of the nonessential amino acids. Dietary supplement, nutrient. Widely distributed in the plant kingdom. Isolated from asparagus, beetroot, peas, beans, etc. (-)-Asparagine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=70-47-3 (retrieved 2024-07-15) (CAS RN: 70-47-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). L-Asparagine ((-)-Asparagine) is a non-essential amino acid that is involved in the metabolic control of cell functions in nerve and brain tissue. L-Asparagine ((-)-Asparagine) is a non-essential amino acid that is involved in the metabolic control of cell functions in nerve and brain tissue.
Glycylglycine
The simplest peptide, made of two glycine molecules; used in the synthesis of more complicated peptides. Glycine is a simple, nonessential amino acid, although experimental animals show reduced growth on low-glycine diets. The average adult ingests 3 to 5 grams of glycine daily. Glycine is involved in the bodys production of DNA, phospholipids and collagen, and in release of energy. Glycine levels are effectively measured in plasma in both normal patients and those with inborn errors of glycine metabolism. (http://www.dcnutrition.com/AminoAcids/) Nonketotic hyperglycinaemia (OMIM 606899) is an autosomal recessive condition caused by deficient enzyme activity of the glycine cleavage enzyme system (EC 2.1.1.10). The glycine cleavage enzyme system comprises four proteins: P-, T-, H- and L-proteins (EC 1.4.4.2, EC 2.1.2.10 and EC 1.8.1.4 for P-, T- and L-proteins). Mutations have been described in the GLDC (OMIM 238300), AMT (OMIM 238310), and GCSH (OMIM 238330) genes encoding the P-, T-, and H-proteins respectively. The glycine cleavage system catalyses the oxidative conversion of glycine into carbon dioxide and ammonia, with the remaining one-carbon unit transferred to folate as methylenetetrahydrofolate. It is the main catabolic pathway for glycine and it also contributes to one-carbon metabolism. Patients with a deficiency of this enzyme system have increased glycine in plasma, urine and cerebrospinal fluid (CSF) with an increased CSF: plasma glycine ratio. (PMID 16151895) [HMDB] The simplest peptide, made of two glycine molecules; used in the synthesis of more complicated peptides. Glycine is a simple, nonessential amino acid, although experimental animals show reduced growth on low-glycine diets. The average adult ingests 3 to 5 grams of glycine daily. Glycine is involved in the bodys production of DNA, phospholipids and collagen, and in release of energy. Glycine levels are effectively measured in plasma in both normal patients and those with inborn errors of glycine metabolism. (http://www.dcnutrition.com/AminoAcids/) Nonketotic hyperglycinaemia (OMIM 606899) is an autosomal recessive condition caused by deficient enzyme activity of the glycine cleavage enzyme system (EC 2.1.1.10). The glycine cleavage enzyme system comprises four proteins: P-, T-, H- and L-proteins (EC 1.4.4.2, EC 2.1.2.10 and EC 1.8.1.4 for P-, T- and L-proteins). Mutations have been described in the GLDC (OMIM 238300), AMT (OMIM 238310), and GCSH (OMIM 238330) genes encoding the P-, T-, and H-proteins respectively. The glycine cleavage system catalyses the oxidative conversion of glycine into carbon dioxide and ammonia, with the remaining one-carbon unit transferred to folate as methylenetetrahydrofolate. It is the main catabolic pathway for glycine and it also contributes to one-carbon metabolism. Patients with a deficiency of this enzyme system have increased glycine in plasma, urine and cerebrospinal fluid (CSF) with an increased CSF: plasma glycine ratio. (PMID 16151895). Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID G037 Glycylglycine is the simplest of all peptides and could function as a gamma-glutamyl acceptor. Glycylglycine is the simplest of all peptides and could function as a gamma-glutamyl acceptor.
6-Hydroxyhexanoic acid
6-Hydroxyhexanoate was identified as the immediate product of hexanoate w-hydroxylation by whole cells and was further oxidized into adipic acid and an unexpected metabolite identified as 2-tetrahydrofuranacetic acid. This same metabolite, together with adipic acid, was also detected when similarly induced cells were incubated with hexanoate or 1,6-hexanediol, but not with 6-oxohexanoate (adipic semialdehyde).Cells grown on hexanoate and incubated with 6-hydroxyhexanoate were also found to accumulate 2-tetrahydrofuranacetic acid, which was not further degraded. Utilization of 6-hydroxyhexanoate for growth was restricted to those organisms also able to utilize adipate. Similar observations were made with 1,6-hexanediol serving as the carbon source and cells obtained from one organism,Pseudomonas aeruginosa PAO, grown either on 1,6-hexanediol or 6-hydroxyhexanoate,were found to be well induced for both 6-oxohexanoate and adipate oxidation. The results indicate that 6-hydroxyhexanoate and 1,6-hexanediol are susceptible to both 1B- and w-oxidative attack; however, the former pathway appears to be of no physiological significance since it generates 2-tetrahydrofuranacetic acid as a nonmetabolizable intermediate, making w-oxidation via adipate the exclusive pathway for degradation. [HMDB] 6-Hydroxyhexanoate was identified as the immediate product of hexanoate w-hydroxylation by whole cells and was further oxidized into adipic acid and an unexpected metabolite identified as 2-tetrahydrofuranacetic acid. This same metabolite, together with adipic acid, was also detected when similarly induced cells were incubated with hexanoate or 1,6-hexanediol, but not with 6-oxohexanoate (adipic semialdehyde).Cells grown on hexanoate and incubated with 6-hydroxyhexanoate were also found to accumulate 2-tetrahydrofuranacetic acid, which was not further degraded. Utilization of 6-hydroxyhexanoate for growth was restricted to those organisms also able to utilize adipate. Similar observations were made with 1,6-hexanediol serving as the carbon source and cells obtained from one organism,Pseudomonas aeruginosa PAO, grown either on 1,6-hexanediol or 6-hydroxyhexanoate,were found to be well induced for both 6-oxohexanoate and adipate oxidation. The results indicate that 6-hydroxyhexanoate and 1,6-hexanediol are susceptible to both 1B- and w-oxidative attack; however, the former pathway appears to be of no physiological significance since it generates 2-tetrahydrofuranacetic acid as a nonmetabolizable intermediate, making w-oxidation via adipate the exclusive pathway for degradation. KEIO_ID H061
Ethyl (±)-3-hydroxybutyrate
Ethyl (±)-3-hydroxybutyrate is a flavouring ingredient. Flavouring ingredient Ethyl 3-hydroxybutyrate is a fragrance found in wine and Tribolium castaneum[1][2]. Ethyl 3-hydroxybutyrate is a fragrance found in wine and Tribolium castaneum[1][2].
D-Leucic acid
D-Leucic acid is an alpha-hydroxycarboxylic acid present in patients affected with Short-bowel syndrome (an Inborn errors of metabolism, OMIM 175200) (PMID 9766851), and in Maple Syrup Urine Disease (MSUD, an autosomal recessive inherited metabolic disorder of branched-chain amino acid) (PMID 9766851). [HMDB] D-Leucic acid is an alpha-hydroxycarboxylic acid present in patients affected with Short-bowel syndrome (an Inborn errors of metabolism, OMIM 175200) (PMID 9766851), and in Maple Syrup Urine Disease (MSUD, an autosomal recessive inherited metabolic disorder of branched-chain amino acid) (PMID 9766851). Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID H091 (R)-Leucic acid is an amino acid metabolite[1].
Indanone
Indanone is part of the Steroid hormone biosynthesis, and Arachidonic acid metabolism pathways. It is a substrate for: Aldo-keto reductase family 1 member C1, and Aldo-keto reductase family 1 member C3. D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D004232 - Diuretics
N-Carbamoylsarcosine
N-Carbamoylsarcosine is an intermediate in arginine and proline metabolism. It is also involved in a metabolic pathway for the degradation of creatinine. In this pathway, creatinine is not hydrolyzed back to creatine. Instead, it is deaminated to N-methylhydantoin, releasing an amonia molecule, by the action of creatinine deaminase (also known as creatinine iminohydrolase). N-methylhydantoin is then hydrolyzed to N-carbamoylsarcosine, by the action of N-methylhydantoin amidohydrolase, at the expense of one ATP molecule. N-carbamoylsarcosine is deaminated further to sarcosine by N-carbamoylsarcosine amidohydrolase, releasing a second ammonia molecule. In the last step of this pathway, sarcosine is hydrolyzed to glycine and formaldehyde, by either sarcosine dehydrogenase or sarcosine oxidase. [HMDB] N-Carbamoylsarcosine is an intermediate in arginine and proline metabolism. It is also involved in a metabolic pathway for the degradation of creatinine. In this pathway, creatinine is not hydrolyzed back to creatine. Instead, it is deaminated to N-methylhydantoin, releasing an amonia molecule, by the action of creatinine deaminase (also known as creatinine iminohydrolase). N-methylhydantoin is then hydrolyzed to N-carbamoylsarcosine, by the action of N-methylhydantoin amidohydrolase, at the expense of one ATP molecule. N-carbamoylsarcosine is deaminated further to sarcosine by N-carbamoylsarcosine amidohydrolase, releasing a second ammonia molecule. In the last step of this pathway, sarcosine is hydrolyzed to glycine and formaldehyde, by either sarcosine dehydrogenase or sarcosine oxidase.
Paraldehyde
Paraldehyde is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CC - Aldehydes and derivatives D002491 - Central Nervous System Agents > D000927 - Anticonvulsants
D-NONOate
D002317 - Cardiovascular Agents > D020030 - Nitric Oxide Donors
Atropaldehyde
Atropaldehyde is a metabolite of felbamate. Felbamate (marketed under the brand name Felbatol by MedPointe) is an anti-epileptic drug used in the treatment of epilepsy. It is used to treat partial seizures (with and without generalization) in adults and partial and generalized seizures associated with Lennox-Gastaut syndrome in children. However, an increased risk of potentially fatal aplastic anemia and/or liver failure limit the drugs usage to severe refractory epilepsy. (Wikipedia)
METHYLAZOXYMETHANOL ACETATE
D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D009676 - Noxae > D009498 - Neurotoxins
N-NITROSO-N-METHYLURETHANE
D009676 - Noxae > D000477 - Alkylating Agents
D-Asparagine
D-Asparagine, also known as DSG, belongs to the class of organic compounds known as asparagine and derivatives. D-Asparagome is a non-essential amino acid that is involved in the metabolic control of cell functions in nerve and brain tissue. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. It is codified by the codons AAU and AAC. It is biosynthesized from Aspartic acid and Ammonia by asparagine synthetase.
DL-Asparagine
DL-Asparagine is a racemic melange of the Aparagine L and D-enantiomers. DL-Asparagine has been used in growth-media for bacteria-growth[1]. DL-Asparagine is a racemic melange of the Aparagine L and D-enantiomers. DL-Asparagine has been used in growth-media for bacteria-growth[1].
2-Hydroxyhexanoic acid
A hydroxy fatty acid that is caproic (hexanoic) acid substituted by a hydroxy group at position 2. 2-Hydroxyhexanoic acid is an endogenous metabolite.
2-Hydroxycaproic acid
2-hydroxycaproic acid, also known as 2-hydroxyhexanoic acid is a hydroxy fatty acid that is caproic (hexanoic) acid substituted by a hydroxy group at position 2. It has a role as an animal metabolite. It derives from a hexanoic acid. It is a conjugate acid of a 2-hydroxyhexanoate. 2-hydroxycaproic acid is a branched-chain alpha-keto acid that have been reported in normal human blood (PMID:7130306) and in normal amniotic fluid (PMID:7076774). It has been found that 2-hydroxycaproic acid is the most significant metabolite found in the CSF of patients infected with Nocardia. Nocardia sp. is an uncommon cause of meningitis, and Nocardia meningitis has a clinical picture similar to that of tuberculous meningitis (PMID:3818936; PMID:20615997). 2-Hydroxycaproic acid is a branched-chain alpha-keto acid that have been reported in normal human blood (PMID: 7130306) and in normal amniotic fluid. (PMID: 7076774) 2-Hydroxyhexanoic acid is an endogenous metabolite.
Butoxyacetic acid
Butoxyacetic acid belongs to the family of Carboxylic Acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
(5R)-5-Hydroxyhexanoic acid
5-hydroxyhexanoic acid is produced during omega-oxidation of fatty acids in people unable to beta-oxidize fatty acids properly. Excessive excretion of 5-hydroxyhexanoic acid appears to be a part of Reyes syndrome. [HMDB] 5-hydroxyhexanoic acid is produced during omega-oxidation of fatty acids in people unable to beta-oxidize fatty acids properly. Excessive excretion of 5-hydroxyhexanoic acid appears to be a part of Reyes syndrome.
4-Methylpyrrolo[1,2-a]pyrazine
4-Methylpyrrolo[1,2-a]pyrazine is a component of roast beef aroma. Component of roast beef aroma
Threo-3-Hydroxy-2-methylbutyric acid
Threo-3-Hydroxy-2-methylbutyric acid belongs to the family of Beta Hydroxy Acids and Derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom
2-Ethyl-2-Hydroxybutyric acid
2-Ethyl-2-Hydroxybutyric acid, also known as 2-ethyl-2-hydroxybutanoate or 2-et-2-hba, 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-Ethyl-2-Hydroxybutyric acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2-Ethyl-2-Hydroxybutyric acid is found in small amounts in the urine after intake of therapeutic doses of carbromal. Larger quantities are found in poisoning, hence its significance (PMID 13348692) [HMDB]
2-hydroxy-3-methylvalerate
2-Hydroxy-3-methylpentanoic acid or 2-hydroxy-3-methylvaleric acid (HMVA) is an organic acid generated by L-isoleucine metabolism. It is derived from the reduction of 2-Keto-3-methylvaleric acid (KMVA), possibly through the action of a lactate dehydrogenase (PMID: 1429566). There are 4 stereoisomers of HMVA (2S,3S-HMVA, 2R,3R-HMVA, 2S,3R-HMVA and 2R,3S-HMVA), of which the 2S,3S and 2S,3R derivatives are generally separable. HMVA is found in the urine and blood of normal individuals but in very elevated levels in patients with maple syrup urine disease (MSUD) (PMID: 1429566). Maple syrup urine disease (MSUD) is an inherited metabolic disease predominantly characterized by neurological dysfunction including psychomotor/delay/mental retardation. [HMDB] 2-Hydroxy-3-methylpentanoic acid or 2-hydroxy-3-methylvaleric acid (HMVA) is an organic acid generated by L-isoleucine metabolism. It is derived from the reduction of 2-Keto-3-methylvaleric acid (KMVA), possibly through the action of a lactate dehydrogenase (PMID: 1429566). There are 4 stereoisomers of HMVA (2S,3S-HMVA, 2R,3R-HMVA, 2S,3R-HMVA and 2R,3S-HMVA), of which the 2S,3S and 2S,3R derivatives are generally separable. HMVA is found in the urine and blood of normal individuals but in very elevated levels in patients with maple syrup urine disease (MSUD) (PMID: 1429566). Maple syrup urine disease (MSUD) is an inherited metabolic disease predominantly characterized by neurological dysfunction including psychomotor/delay/mental retardation.
1-Methylpyrrolo[1,2-a]pyrazine
1-Methylpyrrolo[1,2-a]pyrazine is a maillard product. Maillard product
2-Methyl-3-hydroxyvaleric acid
2-Methyl-3-hydroxyvaleric acid might be a urine target compound in maple syrup urine disease.
5-Hydroxyhexanoic acid
5-Hydroxyhexanoic acid is a normal dicarboxylic acid degradation product of fatty acids; however, it has been found in patients with non-ketotic dicarboxylic aciduria and one patient on a diet containing excessive amounts of medium-chain triglycerides. Increased amounts of dicarboxylic acids are excreted in human urine under conditions of medium-chain triglyceride (MCT) feeding, abnormal fatty acid oxidation (FAO) and fasting. Criteria to distinguish dicarboxylic aciduria originating from MCT feeding and other conditions are needed in urinary organic acid profiling for detecting inborn errors of metabolism. Medium-chain triglycerides (MCTs) are absorbed and metabolized differently from long-chain triglycerides (LCTs). MCTs may be useful as a dietary substitute in a variety of clinical disorders. Urinary excretion of 5-hydroxyhexanoic acid, the (omega-1) hydroxylation product, was increased during MCT feeding as compared with LCT feeding in patients with non-insulin-dependent diabetes mellitus (PMID: 6897376, 2239769, 8596483). Moreover, 5-hydroxyhexanoic acid is also found to be associated with Medium chain acyl-CoA dehydrogenase deficiency (MCADD), which is also an inborn error of metabolism. 5-Hydroxyhexanoic acid has be found to be a microbial metabolite (PMID: 20615997). 5-Hydroxyhexanoic acid is a normal dicarboxylic acid degradation product of fatty acids; however, it has been found in patients with non-ketotic dicarboxylic aciduria and one patient on a diet containing excessive amounts of medium-chain triglycerides. Increased amounts of dicarboxylic acids are excreted in human urine under conditions of medium-chain triglyceride (MCT) feeding, abnormal fatty acid oxidation (FAO) and fasting. Criteria to distinguish dicarboxylic aciduria originating from MCT feeding and other conditions are needed in urinary organic acid profiling for detecting inborn errors of metabolism. Medium-chain triglycerides (MCTs) are absorbed and metabolized differently from long-chain triglycerides (LCTs). MCTs may be useful as a dietary substitute in a variety of clinical disorders. Urinary excretion of 5-hydroxyhexanoic acid, the (omega-1) hydroxylation product, was increased during MCT feeding as compared with LCT feeding in patients with non-insulin-dependent diabetes mellitus. (PMID: 6897376, 2239769, 8596483) [HMDB]
Leucinic acid
Leucinic acid, also known as leucic acid, 2-hydroxyisocaproic acid or 2-hydroxy-4-methylvaleric 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. Leucinic acid is a valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position. It is an alpha-hydroxy analogue of leucine and a metabolite of the branched-chain amino acid leucine. Leucinic acid is found in all organisms ranging from bacteria to plants to animals. Leucinic acid has been found in a patient with dihydrolipoyl dehydrogenase (DLD) deficiency (PMID: 6688766). DLD deficiency is caused by mutations in the DLD gene and is inherited in an autosomal recessive manner. A common feature of dihydrolipoamide dehydrogenase deficiency is a potentially life-threatening buildup of lactic acid in tissues (lactic acidosis), which can cause nausea, vomiting, severe breathing problems, and an abnormal heartbeat. Neurological problems are also common in this condition; the first symptoms in affected infants are often decreased muscle tone (hypotonia) and extreme tiredness (lethargy). As the problems worsen, affected infants can have difficulty feeding, decreased alertness, and seizures. Liver problems can also occur in dihydrolipoamide dehydrogenase deficiency, ranging from an enlarged liver (hepatomegaly) to life-threatening liver failure. In some affected people, liver disease, which can begin anytime from infancy to adulthood, is the primary symptom. Leucinic acid is also present in the urine of patients with short bowel syndrome (PMID: 4018104) Leucinic acid has been isolated from amniotic fluid (PMID: 6467607), and have been found in a patient with dihydrolipoyl dehydrogenase deficiency (PMID 6688766).
Hydroxyisocaproic acid
Hydroxyisocaproic acid is an end product of leucine metabolism in human tissues such as muscle and connective tissue. It belongs to 2-hydroxycarboxylic acid group of amino acid metabolites (PMID 6434570). Hydroxyisocaproic acid functions as an “anti-catabolite” and is widely used in the body building community. Chronic alpha-hydroxyisocaproic acid treatment of rats has been shown to improve muscle recovery after immobilization-induced atrophy (PMID: 23757407). Additionally, a 4-week hydroxyisocaproic acid supplementation of 1.5 g a day was shown to lead to increases in muscle mass during an intensive training period among soccer athletes (PMID: 20051111). Hydroxyisocaproic acid has also shown some potential as a topical antibiotic (PMID: 22483561). Elevated levels of 2-hydroxyisocaproic acid have been found in the urine of patients with dihydrolipoyl dehydrogenase (E3) deficiency (PMID: 6688766). Hydroxyisocaproic acid is also elevated in maple syrup urine disease, a genetic disorder, and has been shown to accelerate lipid peroxidation. It may also be an indicator of oxidative stress (PMID: 11894849). Hydroxyisocaproic acid has been found to be a metabolite of Lactobacillus and fungal species (http://jultika.oulu.fi/files/isbn9789526211046.pdf). Hydroxyisocaproic acid is derived from the metabolism of the branched-chain amino acids. It belongs to 2-hydroxycarboxylic acid group of amino acid metabolites (PMID 6434570). [HMDB] (S)-Leucic acid is an amino acid metabolite.
(R)-3-Hydroxyhexanoic acid
==(R)==-3-Hydroxyhexanoic acid is a fatty acid formed by the action of fatty acid synthases from acetyl-CoA and malonyl-CoA precursors. It is involved in the fatty acid biosynthesis. Specifically, it is the product of reaction between 3-Oxohexanoic acid and 2 enzymes; fatty-acid Synthase and 3-oxoacyl- [acyl-carrier-protein] reductase. [HMDB] (R)-3-Hydroxyhexanoic acid is a fatty acid formed by the action of fatty acid synthases from acetyl-CoA and malonyl-CoA precursors. It is involved in fatty acid biosynthesis. Specifically, it is the product of a reaction between 3-oxohexanoic acid and 2 enzymes: fatty-acid synthase and 3-oxoacyl-[acyl-carrier-protein] reductase.
4-Mercapto-4-methyl-2-pentanone
4-Mercapto-4-methyl-2-pentanone is found in alcoholic beverages. 4-Mercapto-4-methyl-2-pentanone is present in Sauvignon wine Present in Sauvignon wines. 4-Mercapto-4-methyl-2-pentanone is found in alcoholic beverages.
(Z)-Cinnamaldehyde
(Z)-Cinnamaldehyde is found in ceylan cinnamon. Cinnamaldehyde is the organic compound that gives cinnamon its flavor and odor. This pale yellow viscous liquid occurs naturally in the bark of cinnamon trees and other species of the genus Cinnamomum. The essential oil of cinnamon bark is about 90\\% cinnamaldehyde (Wikipedia). Cinnamaldehyde is the organic compound that gives cinnamon its flavor and odor. This pale yellow viscous liquid occurs naturally in the bark of cinnamon trees and other species of the genus Cinnamomum. The essential oil of cinnamon bark is about 90\\% cinnamaldehyde. (Z)-3-Phenyl-2-propenal is found in ceylon cinnamon.
(+/-)-1-Acetoxy-1-ethoxyethane
(+/-)-1-Acetoxy-1-ethoxyethane is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
2,5-Dimethyl-3-mercaptotetrahydrofuran
2,5-Dimethyl-3-mercaptotetrahydrofuran is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
4-(Methylthio)-2-pentanone
4-(Methylthio)-2-pentanone is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
4,4-Dimethoxy-2-butanone
4,4-Dimethoxy-2-butanone is a flavouring ingredient. Flavouring ingredient
3-Mercapto-2-methylpentanal
Aroma constituent of cut raw onion. 3-Mercapto-2-methylpentanal is found in onion-family vegetables. 3-Mercapto-2-methylpentanal is found in onion-family vegetables. Aroma constituent of cut raw onio
S-Methyl 3-methylthiobutyrate
S-Methyl 3-methylthiobutyrate is found in fruits. S-Methyl 3-methylthiobutyrate is produced by micrococaceae and coryneform bacteria isolated from cheeses. Also in hop oil, honeydew melon, galbanum oil and (tentatively) cantaloupes. S-Methyl 3-methylthiobutyrate is a flavouring ingredient. Production by micrococaceae and coryneform bacteria isolated from cheesesand is) also in hop oil, honeydew melon, galbanum oil and (tentatively) cantaloupes. Flavouring ingredient. S-Methyl 3-methylthiobutyrate is found in milk and milk products and fruits.
2-Methylcumarone
2-Methylcumarone belongs to the family of Benzofurans. These are organic compounds containing a benzene ring fused to a furan
3-hydroxyhexanoate
3-Hydroxyhexanoic acid (CAS: 10191-24-9) is a hydroxy fatty acid. In humans, fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. 3-Hydroxyhexanoic acid has been identified in the human placenta (PMID: 32033212).
Methyl(acetoxymethyl)nitrosamine
D009676 - Noxae > D002273 - Carcinogens
1-Methylthiopentan-3-one
1-methylthiopentan-3-one is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 1-methylthiopentan-3-one is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 1-methylthiopentan-3-one can be found in kohlrabi, which makes 1-methylthiopentan-3-one a potential biomarker for the consumption of this food product.
Methyl 3-hydroxyisovalerate
Methyl 3-hydroxyisovalerate is a member of the class of compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR, where R=fatty aliphatic tail or organyl group and R=methyl group. Methyl 3-hydroxyisovalerate is soluble (in water) and an extremely weak acidic compound (based on its pKa). Methyl 3-hydroxyisovalerate can be found in bilberry and black walnut, which makes methyl 3-hydroxyisovalerate a potential biomarker for the consumption of these food products.
4,6,8-nonatriyn-1-ol|nona-4,6,8-triyn-1-ol|Nona-4.6.8-triin-1-ol|Nonatriin-(4.6.8)-ol-(1)
(+)Nona-3,4-dien-6,8-diin-1-ol|(+-)-marasin|(+/-)-marasin|(-)-marasin|(-)-Nona-3,4-dien-6,8-diin-1-ol|(R)-3,4-Nonadiene-6,8-diyn-1-ol|(R)-Nona-3,4-dien-6,8-diin-1-ol|(R)-nona-3,4-diene-6,8-diyn-1-ol|(Ra)-nona-3,4-diene-6,8-diyn-1-ol|(S)-3,4-Nonadiene-6,8-diyn-1-ol|marasin|nona-3,4-diene-6,8-diyn-1-ol|Nonadien-(3.4)-diin-(6.8)-ol-(1), DL-Marasin|R-(-)-Marasin
3,5,7-Nonatriyn-1-ol|nona-3,5,7-triyn-1-ol|Nona-3.5.7-triin-1-ol
3-Methylpyrrolo[1,2-a]pyrazine
A pyrrolopyrazine that is pyrrolo[1,2-a]pyrazine in which the hydrogen at position 3 is replaced by a methyl group.
Ethyl (±)-3-hydroxybutyrate
Ethyl 3-hydroxybutyrate is a clear colorless liquid. (NTP, 1992) Ethyl 3-hydroxybutyrate is the fatty acid ethyl ester of 3-hydroxybutyric acid. It has a role as a metabolite. It is functionally related to a 3-hydroxybutyric acid. Ethyl 3-hydroxybutyrate is a natural product found in Opuntia ficus-indica, Camellia sinensis, and Aeromonas veronii with data available. ethyl 3-hydroxybutanoate is a metabolite found in or produced by Saccharomyces cerevisiae. Ethyl (±)-3-hydroxybutyrate is a flavouring ingredient. The fatty acid ethyl ester of 3-hydroxybutyric acid. Flavouring ingredient Ethyl 3-hydroxybutyrate is a fragrance found in wine and Tribolium castaneum[1][2]. Ethyl 3-hydroxybutyrate is a fragrance found in wine and Tribolium castaneum[1][2].
2-Hydroxyhexanoate
KEIO_ID H036 2-Hydroxyhexanoic acid is an endogenous metabolite.
L-Asparagine
An optically active form of asparagine having L-configuration. L-Asparagine ((-)-Asparagine) is a non-essential amino acid that is involved in the metabolic control of cell functions in nerve and brain tissue. L-Asparagine ((-)-Asparagine) is a non-essential amino acid that is involved in the metabolic control of cell functions in nerve and brain tissue.
Ureidopropionic acid
A beta-alanine derivative that is propionic acid bearing a ureido group at position 3. Ureidopropionic acid, also known as 3-ureidopropionate or N-carbamoyl-beta-alanine, is a member of the class of compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. Ureidopropionic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Ureidopropionic acid can be found in a number of food items such as brussel sprouts, cascade huckleberry, common sage, and atlantic herring, which makes ureidopropionic acid a potential biomarker for the consumption of these food products. Ureidopropionic acid can be found primarily in blood, cerebrospinal fluid (CSF), feces, and urine. In humans, ureidopropionic acid is involved in a couple of metabolic pathways, which include beta-alanine metabolism and pyrimidine metabolism. Ureidopropionic acid is also involved in several metabolic disorders, some of which include MNGIE (mitochondrial neurogastrointestinal encephalopathy), dihydropyrimidinase deficiency, UMP synthase deficiency (orotic aciduria), and gaba-transaminase deficiency. Ureidopropionic acid (3-Ureidopropionic acid) is an intermediate in the metabolism of uracil.
trans-cinnamaldehyde
trans-Cinnamaldehyde can be used to prepare highly polyfunctionalized furan ring by reaction of alkyl isocyanides with dialkyl acetylenedicarboxylate[1]. trans-Cinnamaldehyde can be used to synthesize trans-cinnamaldehyde -β-cyclodextrin complex, an antimicrobial edible coating that increases the shelf life of fresh-cut fruits[2]. trans-Cinnamaldehyde can be used to prepare highly polyfunctionalized furan ring by reaction of alkyl isocyanides with dialkyl acetylenedicarboxylate[1]. trans-Cinnamaldehyde can be used to synthesize trans-cinnamaldehyde -β-cyclodextrin complex, an antimicrobial edible coating that increases the shelf life of fresh-cut fruits[2].
Cinnamaldehyde
Cinnamaldehyde is the organic compound that gives cinnamon its flavor and odor. This pale yellow viscous liquid occurs naturally in the bark of cinnamon trees and other species of the genus Cinnamomum. The essential oil of cinnamon bark is about 90\\% cinnamaldehyde. 3-Phenyl-2-propenal is found in many foods, some of which are fig, cloves, anise, and wild celery.
Gly-gly
Glycylglycine is the simplest of all peptides and could function as a gamma-glutamyl acceptor. Glycylglycine is the simplest of all peptides and could function as a gamma-glutamyl acceptor.
Glycyl-glycine
Glycylglycine is the simplest of all peptides and could function as a gamma-glutamyl acceptor. Glycylglycine is the simplest of all peptides and could function as a gamma-glutamyl acceptor.
6-HYDROXYCAPROIC ACID
An omega-hydroxy fatty acid comprising hexanoic acid having a hydroxy group at the 6-position.
L-Asparagine
An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group. COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS L-Asparagine ((-)-Asparagine) is a non-essential amino acid that is involved in the metabolic control of cell functions in nerve and brain tissue. L-Asparagine ((-)-Asparagine) is a non-essential amino acid that is involved in the metabolic control of cell functions in nerve and brain tissue.
3-Ureidopropionic acid [M+H-H2O]+; AIF; CE0; CorrDec
3-Ureidopropionic acid [M+H-H2O]+; AIF; CE10; CorrDec
3-Ureidopropionic acid [M+H-H2O]+; AIF; CE30; CorrDec
3-Ureidopropionic acid [M+H-H2O]+; AIF; CE0; MS2Dec
3-Ureidopropionic acid [M+H-H2O]+; AIF; CE10; MS2Dec
3-Ureidopropionic acid [M+H-H2O]+; AIF; CE30; MS2Dec
Ureidopropionate
Ureidopropionic acid (3-Ureidopropionic acid) is an intermediate in the metabolism of uracil.
(5R)-5-Hydroxyhexanoic acid
An (omega-1)-hydroxy fatty acid that is caproic acid in which the 5-pro-R hydrogen is replaced by a hydroxy group.
4-Mercapto-4-methylpentan-2-one
An alkylthiol that is 4-methylpentan-2-one substituted at position 4 by a mercapto group.
Cinnamal
D020011 - Protective Agents > D016587 - Antimutagenic Agents D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents D000970 - Antineoplastic Agents trans-Cinnamaldehyde can be used to prepare highly polyfunctionalized furan ring by reaction of alkyl isocyanides with dialkyl acetylenedicarboxylate[1]. trans-Cinnamaldehyde can be used to synthesize trans-cinnamaldehyde -β-cyclodextrin complex, an antimicrobial edible coating that increases the shelf life of fresh-cut fruits[2]. trans-Cinnamaldehyde can be used to prepare highly polyfunctionalized furan ring by reaction of alkyl isocyanides with dialkyl acetylenedicarboxylate[1]. trans-Cinnamaldehyde can be used to synthesize trans-cinnamaldehyde -β-cyclodextrin complex, an antimicrobial edible coating that increases the shelf life of fresh-cut fruits[2].
PARALDEHYDE
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CC - Aldehydes and derivatives D002491 - Central Nervous System Agents > D000927 - Anticonvulsants
H-Gly-Gly-OH
A dipeptide found in urine (PMID: 3782411). This is a proteolytic breakdown product of larger proteins. [HMDB] Glycylglycine is the simplest of all peptides and could function as a gamma-glutamyl acceptor. Glycylglycine is the simplest of all peptides and could function as a gamma-glutamyl acceptor.
N-hydroxy-L-valinate
A monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-valine.
1,1-Diethyl-2-hydroxy-2-nitrosohydrazine
D002317 - Cardiovascular Agents > D020030 - Nitric Oxide Donors
5-Ammoniolevulinic acid
A primary ammonium ion obtained by protonation of the amino group of 5-aminolevulinic acid.
Deuterio-[[deuterio(dimethyl)silyl]methyl]-dimethylsilane
Deuterio-[deuterio(dimethyl)silyl]-ethyl-methylsilane
1-Indanone
D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D004232 - Diuretics
Glycylglycine
A dipeptide formed from glycine residues. Glycylglycine is the simplest of all peptides and could function as a gamma-glutamyl acceptor. Glycylglycine is the simplest of all peptides and could function as a gamma-glutamyl acceptor.
Ethyl methyl(nitroso)carbamate
D009676 - Noxae > D000477 - Alkylating Agents
(R)-Leucic acid
The (R)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Found in patients with short-bowel syndrome (an inborn error of metabolism), and in maple syrup urine disease, MSUD. (R)-Leucic acid is an amino acid metabolite[1].
D-Asparagine
An optically active form of asparagine having D-configuration.
glycylglycine zwitterion
The zwitterion from the dipeptide glycylglycine formed by proton transfer from the OH of the carboxy group to the terminal amino group.
D-asparagine zwitterion
A D-alpha-amino acid zwitterion that is D-asparagine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3.
L-asparagine zwitterion
Zwitterionic form of L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.
(S)-2-hydroxy-4-methylpentanoic acid
The (S)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Derived from the metabolism of the branched-chain amino acids, it belongs to the 2-hydroxycarboxylic acid group of amino acid metabolites.
DL-Leucic Acid
A valeric acid derivative having a hydroxy substituent at the 2-position and a methyl substituent at the 4-position; an alpha-hydroxy analogue of leucine. A bacterial metabolite, it has also been isolated from amniotic fluid, was found in a patient with dihydrolipoyl dehydrogenase deficiency and is present in the urine of patients with short bowel syndrome.
5-Hydroxyhexanoic acid
A medium-chain fatty acid that is hexanoic acid substituted at position 5 by a hydroxy group.
(2R,3S)-2-hydroxy-3-methylpentanoic acid
A valeric acid derivative having an (R)-hydroxy substituent at the 2-position and an (S)-methyl substituent at the 3-position; one of 4 steroisomers of 2-hydroxy-3-methylpentanoic acid, generated by isoleucine metabolism. Found at significantly higher levels than normal in patients with maple syrup urine disease (MSUD).
3-hydroxy-2,2-dimethylbutyric acid
A 3-hydroxy monocarboxylic acid that is 2,2-dimethylbutyric acid carrying a single hydroxy substituent at position 3.
(2S,3R)-3-hydroxy-2-methylpentanoic acid
A diketide with a pentanoic acid structure substituted at the alpha and beta positions by methyl and hydroxy groups respectively.
indan-2-one
An indanone with an oxo substituent at position 2. It is a metabolite of indane.
(E)-Cinnamaldehyde
The E (trans) stereoisomer of cinnamaldehyde, the parent of the class of cinnamaldehydes.
1-phenyl-2-propyn-1-ol
{"Ingredient_id": "HBIN002980","Ingredient_name": "1-phenyl-2-propyn-1-ol","Alias": "NA","Ingredient_formula": "C9H8O","Ingredient_Smile": "C#CC(C1=CC=CC=C1)O","Ingredient_weight": "132.16 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "35261","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "20155","DrugBank_id": "NA"}
3-Methoxypropyl acetate
{"Ingredient_id": "HBIN008850","Ingredient_name": "3-Methoxypropyl acetate","Alias": "NA","Ingredient_formula": "C6H12O3","Ingredient_Smile": "CC(=O)OCCCOC","Ingredient_weight": "132.16 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40270","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "536841","DrugBank_id": "NA"}
benzopyran Ⅱ
{"Ingredient_id": "HBIN017803","Ingredient_name": "benzopyran \u2161","Alias": "NA","Ingredient_formula": "C9H8O","Ingredient_Smile": "C1C=CC2=CC=CC=C2O1","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "36782","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}