Exact Mass: 129.0360662
Exact Mass Matches: 129.0360662
Found 500 metabolites which its exact mass value is equals to given mass value 129.0360662,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
N-methylproline
N-Methyl-L-proline, also known as N-methyl-L-proline, (2S)-1-methylpyrrolidine-2-carboxylic acid, hydric acid, or monomethyl proline, is classified as a proline or a proline derivative. It is not naturally produced by humans and can only be obtained from the diet. In particular, it is a metabolically inert cell protectant found in many plants and is used by plants to protect against extremes in osmolarity and growth temperatures. N-Methyl-L-proline is found in the fruit juices of yellow orange, blood orange, lemon, mandarin, and bitter orange (PMID: 21838291). N-methylproline is an L-proline derivative obtained by replacement of the amino hydrogen by a methyl group. It has a role as a plant metabolite and a human metabolite. It is a L-proline derivative and a tertiary amino compound. It is a tautomer of a N-methylproline zwitterion. An L-proline derivative obtained by replacement of the amino hydrogen by a methyl group. Hygric acid (N-Methyl-L-proline) is a proline analogue found in the citrus juices and the juice of bergamot[1].
Pipecolic acid
Pipecolic acid is a metabolite of lysine found in human physiological fluids such as urine, plasma and CSF. However, it is uncertain if pipecolic acid originates directly from food intake or from mammalian or intestinal bacterial enzyme metabolism. Recent studies suggest that plasma pipecolic acid, particularly the D-isomer, originates mainly from the catabolism of dietary lysine by intestinal bacteria rather than by direct food intake. In classic Zellweger syndrome (a cerebro-hepato-renal genetic disorder, OMIM 214100) pipecolic acid accumulate in the plasma of the patients. It is known that plasma pipecolic acid levels are also elevated in patients with chronic liver diseases. Pipecolic acid is moderately elevated in patients with pyridoxine-dependent seizures and might therefore be a possible biochemical marker for selecting candidates for pyridoxine therapy (Plecko et al 2000). Pipecolic acid was also elevated in CSF in these vitamin B6-responsive patients (PMID 12705501). Pipecolic acid is found to be associated with adrenoleukodystrophy, infantile Refsum disease, and peroxisomal biogenesis defect, which are also inborn errors of metabolism. Pipecolic acid is a biomarker for the consumption of dried and cooked beans. Pipecolic acid is a metabolite of lysine found in human physiological fluids such as urine, plasma and CSF. However, it is uncertain if pipecolic acid originates directly from food intake or from mammalian or intestinal bacterial enzyme metabolism. Recent studies suggest that plasma pipecolic acid, particularly the D-isomer, originates mainly from the catabolism of dietary lysine by intestinal bacteria rather than by direct food intake. In classic Zellweger syndrome (a cerebro-hepato-renal genetic disorder, OMIM 214100) pipecolic acid accumulate in the plasma of the patients. It is known that plasma pipecolic acid levels are also elevated in patients with chronic liver diseases. Pipecolic acid is moderately elevated in patients with pyridoxine-dependent seizures and might therefore be a possible biochemical marker for selecting candidates for pyridoxine therapy (Plecko et al 2000). Pipecolic acid was also elevated in CSF in these vitamin B6-responsive patients. (PMID 12705501) [HMDB]. Pipecolic acid is a biomarker for the consumption of dried and cooked beans. Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID P048 L-Pipecolic acid (H-HoPro-OH) is a breakdown product of lysine, accumulates in body fluids of infants with generalized genetic peroxisomal disorders, such as Zellweger syndrome, neonatal adrenoleukodystrophy. L-Pipecolic acid (H-HoPro-OH) is a breakdown product of lysine, accumulates in body fluids of infants with generalized genetic peroxisomal disorders, such as Zellweger syndrome, neonatal adrenoleukodystrophy. Pipecolic acid, a metabolite of Lysine, is an important precursor of many useful microbial secondary metabolites. Pipecolic acid can be used as a diagnostic marker of Pyridoxine-dependent epilepsy[1][2]. Pipecolic acid, a metabolite of Lysine, is an important precursor of many useful microbial secondary metabolites. Pipecolic acid can be used as a diagnostic marker of Pyridoxine-dependent epilepsy[1][2].
Pyroglutamic acid
Pyroglutamic acid (5-oxoproline) is a cyclized derivative of L-glutamic acid. It is an uncommon amino acid derivative in which the free amino group of glutamic acid cyclizes to form a lactam. It is formed nonenzymatically from glutamate, glutamine, and gamma-glutamylated peptides, but it can also be produced by the action of gamma-glutamylcyclotransferase on an L-amino acid. Elevated blood levels may be associated with problems of glutamine or glutathione metabolism. This compound is found in substantial amounts in brain tissue and other tissues in bound form, especially skin. It is also present in plant tissues. It is sold, over the counter, as a "smart drug" for improving blood circulation in the brain. Pyroglutamate in the urine is a biomarker for the consumption of cheese. When present in sufficiently high levels, pyroglutamic 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 pyroglutamic acid are associated with at least five inborn errors of metabolism including 5-oxoprolinuria, 5-oxoprolinase deficiency, glutathione synthetase deficiency, hawkinsinuria, and propionic acidemia. Pyroglutamic 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. It has been shown that pyroglutamic acid releases GABA from the cerebral cortex and displays anti-anxiety effects in a simple approach-avoidance conflict situation in the rat. In clinical pharmacology experiments, pyroglutamic acid significantly shortens the plasma half-life of ethanol during acute intoxication. Found in vegetables, fruits and molasses. A cyclized derivative of L-glutamic acid. It is an uncommon amino acid derivative in which the free amino group of glutamic acid cyclizes to form a lactam. Pyroglutamate in the urine is a biomarker for the consumption of cheese C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent
Cyanuric acid
Because of their trifunctionality, CYA is a precursor to crosslinking agents, especially for polyurethane resins. Cyanuric acid or 1,3,5-triazine-2,4,6-triol is a chemical compound with the formula (CNOH)3. Like many industrially useful chemicals, this triazine has many synonyms. This white, odorless solid finds use as a precursor or a component of bleaches, disinfectants, and herbicides. In 1997, worldwide production was 160 million kilograms.
Vigabatrin
Vigabatrin is only found in individuals that have used or taken this drug. It is an analogue of gamma-aminobutyric acid. It is an irreversible inhibitor of 4-aminobutyrate transaminase, the enzyme responsible for the catabolism of gamma-aminobutyric acid. (From Martindale The Extra Pharmacopoeia, 31st ed)It is believed that vigabatrin increases brain concentrations of gamma-aminobutyric acid (GABA), an inhibitory neurotransmitter in the CNS, by irreversibly inhibiting enzymes that catabolize GABA (gamma-aminobutyric acid transaminase GABA-T) or block the reuptake of GABA into glia and nerve endings. Vigabatrin may also work by suppressing repetitive neuronal firing through inhibition of voltage-sensitive sodium channels. N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AG - Fatty acid derivatives C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D018377 - Neurotransmitter Agents > D018682 - GABA Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3626 D004791 - Enzyme Inhibitors Vigabatrin (γ-Vinyl-GABA), an inhibitory neurotransmitter GABA vinyl-derivative, is an orally active and irreversible GABA transaminase inhibitor. Vigabatrin is an antiepileptic agent, which acts by increasing GABA levels in the brain by inhibiting the catabolism of GABA by GABA transaminase[1][2][3].
Isoquinoline
Isoquinoline is a flavouring agent Being an analog of pyridine, isoquinoline is a weak base, with a pKb of 8.6. It protonates to form salts upon treatment with strong acids, such as HCl. It forms adducts with Lewis acids, such as BF3. Isoquinoline is a colorless hygroscopic liquid at room temperature with a penetrating, unpleasant odor. Impure samples can appear brownish, as is typical for nitrogen heterocycles. It crystallizes platelets that have a low solubility in water but dissolve well in ethanol, acetone, diethyl ether, carbon disulfide, and other common organic solvents. It is also soluble in dilute acids as the protonated derivative. Isoquinoline is a heterocyclic aromatic organic compound. It is a structural isomer of quinoline. Isoquinoline and quinoline are benzopyridines, which are composed of a benzene ring fused to a pyridine ring. In a broader sense, the term isoquinoline is used to make reference to isoquinoline derivatives. 1-Benzylisoquinoline is the structural backbone in naturally occurring alkaloids including papaverine and morphine. The isoquinoline ring in these natural compound derives from the aromatic amino acid tyrosine Flavouring agent KEIO_ID I067
(2E)-Decenoyl-ACP
(2E)-Decenoyl-ACP, also known as Cycloleucine or 1-Aminocyclopentanecarboxylic acid, is classified as a member of the L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. (2E)-Decenoyl-ACP is considered to be soluble (in water) and acidic Acquisition and generation of the data is financially supported in part by CREST/JST. C308 - Immunotherapeutic Agent > C574 - Immunosuppressant KEIO_ID A050
Quinoline
Quinoline is an alkaloid from various plant species including Mentha species. Also present in cocoa, black tea and scotch whiskey. Quinoline is a flavouring ingredient Quinoline is a heterocyclic aromatic organic compound. It has the formula C9H7N and is a colourless hygroscopic liquid with a strong odour. Aged samples, if exposed to light, become yellow and later brown. Quinoline is only slightly soluble in cold water but dissolves readily in hot water and most organic solvents. Quinoline is found in alcoholic beverages. Quinoline is mainly used as a building block to other specialty chemicals. Approximately 4 tonnes are produced annually according to a report published in 2005.[citation needed] Its principal use is as a precursor to 8-hydroxyquinoline, which is a versatile chelating agent and precursor to pesticides. Its 2- and 4-methyl derivatives are precursors to cyanine dyes. Oxidation of quinoline affords quinolinic acid (pyridine-2,3-dicarboxylic acid), a precursor to the herbicide sold under the name "Assert" Alkaloid from various plant subspecies including Mentha subspeciesand is also present in cocoa, black tea and scotch whiskey. Flavouring ingredient CONFIDENCE standard compound; INTERNAL_ID 2526 KEIO_ID Q008
goitrin
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents D000890 - Anti-Infective Agents > D023303 - Oxazolidinones CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2335 INTERNAL_ID 2335; CONFIDENCE Reference Standard (Level 1)
Pyrroline hydroxycarboxylic acid
Pyrroline hydroxycarboxylic acid is a metabolite identified in the urine of patients with type II hyperprolinemia. (OMIM 239510). The urinary excretion of Pyrroline hydroxycarboxylic acid increased in hyperprolinemic patients but not in healthy controls during oral loading of hydroxyproline and hydroxyproline-ornithine. (PMID: 533224). Hyperprolinemia type II (HP II) is a rare inherited metabolic disease due to the deficiency of pyroline-5-carboxylate dehydrogenase. It is generally believed to be a benign condition although some patients have neurological problems such as refractory convulsions. (PMID: 15214748). The oxidation of pyrroline-carboxylate generates glutamate and pyrroline-hydroxycarboxylate, a reaction catalyzed by hydroxyproline oxidase (PMID: 500817). Pyrroline hydroxycarboxylic acid is a metabolite identified in the urine of patients with type II hyperprolinemia. (OMIM 239510)
1-Pyrroline-4-hydroxy-2-carboxylate
Much or all of the pyrrole-2-carboxylate (PCA) in human urine may be formed in urine from a labile precursor, presumably delta(1)-pyrroline-4-hydroxy-2-carboxylate. Normal human values for endogenous urinary PCA in 16 individuals averaged 0.51 mumol/day, with a range of 0.20-1.3 mumol and a SD of 0.31 mumol. The probable source of human PCA is free hydroxy-L-proline, as inferred from the high value for PCA in the urine of a subject with hereditary hydroxyprolinemia, and from the threeto eightfold elevation in PCA excretion by two normal subjects after a large oral load of hydroxyl-L-proline. (PMID: 4430715). Much or all of the pyrrole-2-carboxylate (PCA) in human urine may be formed in urine from a labile precursor, presumably delta(1)-pyrroline-4-hydroxy-2-carboxylate.
N4-Acetylaminobutanal
N4-Acetylaminobutanal is an intermediate of the urea cycle and metabolism of amino groups, the product of the enzyme monoamine oxidase A [EC:1.4.3.4] and the substrate of the enzyme aldehyde dehydrogenase 2 family (mitochondrial) [EC:1.2.1.3]. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
D-Pyroglutamate
KEIO_ID P092 (R)-5-Oxopyrrolidine-2-carboxylic acid is an endogenous metabolite.
Flucytosine
J - Antiinfectives for systemic use > J02 - Antimycotics for systemic use > J02A - Antimycotics for systemic use D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent D009676 - Noxae > D000963 - Antimetabolites CONFIDENCE standard compound; EAWAG_UCHEM_ID 3121 CONFIDENCE standard compound; INTERNAL_ID 2239 Flucytosine (5-Fluorocytosine) is an antifungal compound with oral activity. Flucytosine is a widely used cytotoxic drug that, after further metabolism, produces fluorinated ribonucleotides and deoxyribonucleotides, inhibits DNA and protein synthesis, and has multiple effects such as inhibiting candida and candida neoplasm infection and producies cytotoxicity to cancer cells[1][2][3].
Flucytosine
Flucytosine is only found in individuals that have used or taken this drug. It is a fluorinated cytosine analog that is used as an antifungal agent. [PubChem]Although the exact mode of action is unknown, it has been proposed that flucytosine acts directly on fungal organisms by competitive inhibition of purine and pyrimidine uptake and indirectly by intracellular metabolism to 5-fluorouracil. Flucytosine enters the fungal cell via cytosine permease; thus, flucytosine is metabolized to 5-fluorouracil within fungal organisms. The 5-fluorouracil is extensively incorporated into fungal RNA and inhibits synthesis of both DNA and RNA. The result is unbalanced growth and death of the fungal organism. It also appears to be an inhibitor of fungal thymidylate synthase. J - Antiinfectives for systemic use > J02 - Antimycotics for systemic use > J02A - Antimycotics for systemic use D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent D009676 - Noxae > D000963 - Antimetabolites Flucytosine (5-Fluorocytosine) is an antifungal compound with oral activity. Flucytosine is a widely used cytotoxic drug that, after further metabolism, produces fluorinated ribonucleotides and deoxyribonucleotides, inhibits DNA and protein synthesis, and has multiple effects such as inhibiting candida and candida neoplasm infection and producies cytotoxicity to cancer cells[1][2][3].
2-Pyrrolidineacetic acid
2-Pyrrolidineacetic acid (CAS: 56879-46-0), also known as homoproline, belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. 2-Pyrrolidineacetic acid has been identified in the urine of pregnant women (PMID: 32101413). 2-Pyrrolidineacetic acid is found in tea. 2-Pyrrolidineacetic acid occurs in Tussilago farfara (coltsfoot).
L-trans-4-Methyl-2-pyrrolidinecarboxylic acid
L-trans-4-Methyl-2-pyrrolidinecarboxylic acid is found in pomes. L-trans-4-Methyl-2-pyrrolidinecarboxylic acid is a constituent of young apple fruit and perry
2,5-Dihydro-2,4,5-trimethylthiazole
Flavour constituent of cooked meats. 2,5-Dihydro-2,4,5-trimethylthiazole is found in animal foods. 2,5-Dihydro-2,4,5-trimethylthiazole is found in animal foods. Flavour constituent of cooked meats.
2-Acetyl-4,5-dihydrothiazole
2-Acetyl-4,5-dihydrothiazole is found in alcoholic beverages. 2-Acetyl-4,5-dihydrothiazole is reported in beef broth, roast beef and overpasteurized beer. Roasted meat-like flavour ingredient. Reported in beef broth, roast beef and overpasteurized beer. Roasted meat-like flavour ingredient. 2-Acetyl-4,5-dihydrothiazole is found in alcoholic beverages and animal foods.
L-Pipecolic acid
L-pipecolic acid is a normal human metabolite present in human blood, where is present as the primary enantiomer of pipecolic acid. L-pipecolic acid is a cyclic imino acid (contains both imino (>C=NH) and carboxyl (-C(=O)-OH) functional groups) produced during the degradation of lysine, accumulates in body fluids of infants with generalized genetic peroxisomal disorders, including Zellweger syndrome (OMIM 214100), neonatal adrenoleukodystrophy (OMIM 202370), and infantile Refsum disease (OMIM 266510). L-pipecolic acid levels are also elevated in patients with chronic liver diseases. L-pipecolic acid is the substrate of delta1-piperideine-2-carboxylate reductase (EC 1.5.1.21) in the pathway of lysine degradation (PMID: 2717271, 8305590, 1050990). Present in beans and other legumes, and in lesser quantities in other plants including barley, hops, malt and mushrooms. L-Pipecolic acid is found in many foods, some of which are macadamia nut (m. tetraphylla), linden, tinda, and cumin. L-Pipecolic acid (H-HoPro-OH) is a breakdown product of lysine, accumulates in body fluids of infants with generalized genetic peroxisomal disorders, such as Zellweger syndrome, neonatal adrenoleukodystrophy. L-Pipecolic acid (H-HoPro-OH) is a breakdown product of lysine, accumulates in body fluids of infants with generalized genetic peroxisomal disorders, such as Zellweger syndrome, neonatal adrenoleukodystrophy. Pipecolic acid, a metabolite of Lysine, is an important precursor of many useful microbial secondary metabolites. Pipecolic acid can be used as a diagnostic marker of Pyridoxine-dependent epilepsy[1][2]. Pipecolic acid, a metabolite of Lysine, is an important precursor of many useful microbial secondary metabolites. Pipecolic acid can be used as a diagnostic marker of Pyridoxine-dependent epilepsy[1][2].
N-Acryloylglycine
N-Acryloylglycine is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction:. acyl-CoA + glycine < -- > CoA + N-acylglycine. N-Acryloylglycine is an acylglycines found in normal human biofluids (PMID 7364920; 912020; 7438429). N-Acryloylglycine is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction:
D-Pipecolic acid
D-Pipecolic acid is a normal human metabolite found in human biofluids. Normal adults excrete pipecolic acid primarily as the D-enantiomer even though it is present in the blood stream mainly as the L-enantiomer. It is believed that D-Pipecolic acid originates from the metabolism of intestinal bacteria and from dietary sources. High levels of D-Pipecolic acid are not found in plasma, but they are increased in urine of patients with chronic liver disease. (PMID: 6501504, 6490790, 11719476, 8398594) [HMDB] D-Pipecolic acid is a normal human metabolite found in human biofluids. Normal adults excrete pipecolic acid primarily as the D-enantiomer even though it is present in the blood stream mainly as the L-enantiomer. It is believed that D-pipecolic acid originates from the metabolism of intestinal bacteria and from dietary sources. High levels of D-pipecolic acid are not found in plasma, but they are increased in urine of patients with chronic liver disease (PMID: 6501504, 6490790, 11719476, 8398594). D-Pipecolinic acid is a normal human metabolite found in human biofluids. D-Pipecolinic acid is a normal human metabolite found in human biofluids.
3-Methylene-indolenine
3-Methylene-indolenine is an electrophilic molecule produced by the action of cytochrome P450 2F1 on 3-methylindole (3MI). 3-Methylindole (3MI) is a naturally occurring pulmonary toxin that requires metabolic activation. In particular, 3MI-induced pneumotoxicity arises from cytochrome P-450-catalyzed dehydrogenation of 3MI to an electrophilic methylene imine (3-methyleneindolenine), which covalently binds to cellular macromolecules. Members of the CYP2F gene subfamily are selectively expressed in lung tissues and have been implicated as important catalysts in the formation of reactive intermediates from several pneumotoxic chemicals. (PMID: 10383923) [HMDB] 3-Methylene-indolenine is an electrophilic molecule produced by the action of cytochrome P450 2F1 on 3-methylindole (3MI). 3-Methylindole (3MI) is a naturally occurring pulmonary toxin that requires metabolic activation. In particular, 3MI-induced pneumotoxicity arises from cytochrome P-450-catalyzed dehydrogenation of 3MI to an electrophilic methylene imine (3-methyleneindolenine), which covalently binds to cellular macromolecules. Members of the CYP2F gene subfamily are selectively expressed in lung tissues and have been implicated as important catalysts in the formation of reactive intermediates from several pneumotoxic chemicals. (PMID: 10383923).
Isoamyl isothiocyanate
Isoamyl isothiocyanate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
5-Methoxy-2-methylthiazole
5-Methoxy-2-methylthiazole is a flavouring ingredient. Flavouring ingredient
1-Isothiocyanatopentane
1-Isothiocyanatopentane is found in brassicas. 1-Isothiocyanatopentane is isolated from Japanese radish (Raphanus sativus var. niger) roots. Isolated from Japanese radish (Raphanus sativus variety niger) roots. 1-Isothiocyanatopentane is found in brassicas.
2-Ethoxythiazole
2-Ethoxythiazole is a flavouring ingredient. Flavouring ingredient
3-Acetamidobutanal
3-acetamidobutanal is part of the Amine and polyamine metabolism, and Peroxisome pathways. It is a substrate for: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase.
dimethadione
dimethadione is a metabolite of trimethadione. Trimethadione is an oxazolidinedione anticonvulsant. It is most commonly used to treat epileptic conditions that are resistant to other treatments. (Wikipedia) C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants
(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid
(3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid is also known as 3-Hydroxy-L-1-pyrroline-5-carboxylate. (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic Acid is considered to be soluble (in water) and acidic
1-Piperidine carboxylic acid
1-piperidine carboxylic acid is classified as a member of the piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group. 1-piperidine carboxylic acid is considered to be a soluble (in water) and a weak acidic compound. 1-piperidine carboxylic acid can be found in humans.
Isonipecotic acid
Isonipecotic acid is a GABAA receptor partial agonist[1].
Nipecotic acid
Nipecotic acid ((±)-β-Homoproline) is a potent inhibitor of neuronal and glial-aminobutyric acid (GABA) uptake in vitro. Nipecotic acid can also directly activate GABAA-like chloride channels, with an EC50 of approximately 300?μM[1][2].
pyrrolidone carboxylic acid
2-Pyrrolidone-5-carboxylic acid (PCA) is a cyclic derivative of glutamic acid, physiologically present in mammalian tissues. It has been shown that PCA releases GABA from the cerebral cortex and displays anti-anxiety effects in a simple approach-avoidance conflict situation in the rat. In clinical pharmacology experiments, PCA significantly shortens the plasma half-life of ethanol during acute intoxication. [HMDB] (R)-5-Oxopyrrolidine-2-carboxylic acid is an endogenous metabolite.
(2S)-6-Oxa-1-azabicyclo[3.1.0]hexane-2-carboxylic acid
5-(Methylthio)-pentanonitrile
5-(methylthio)-pentanonitrile is a member of the class of compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. 5-(methylthio)-pentanonitrile can be found in kohlrabi, which makes 5-(methylthio)-pentanonitrile a potential biomarker for the consumption of this food product.
5-Ethoxythiazole
5-ethoxythiazole is a member of the class of compounds known as alkyl aryl ethers. Alkyl aryl ethers are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R , where R is an alkyl group and R is an aryl group. 5-ethoxythiazole is slightly soluble (in water) and a moderately basic compound (based on its pKa). 5-ethoxythiazole can be found in guava, which makes 5-ethoxythiazole a potential biomarker for the consumption of this food product.
3-Phenyl-2-propenenitrile
3-phenyl-2-propenenitrile is a member of the class of compounds known as styrenes. Styrenes are organic compounds containing an ethenylbenzene moiety. 3-phenyl-2-propenenitrile is a cassia, cinnamon, and cumin tasting compound found in fig, which makes 3-phenyl-2-propenenitrile a potential biomarker for the consumption of this food product.
L-5-Oxoproline
C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent
Pipecolic acid
L-Pipecolic acid (H-HoPro-OH) is a breakdown product of lysine, accumulates in body fluids of infants with generalized genetic peroxisomal disorders, such as Zellweger syndrome, neonatal adrenoleukodystrophy. L-Pipecolic acid (H-HoPro-OH) is a breakdown product of lysine, accumulates in body fluids of infants with generalized genetic peroxisomal disorders, such as Zellweger syndrome, neonatal adrenoleukodystrophy.
Goitrin
5-ethenyl-1,3-oxazolidine-2-thione is a member of the class of oxazolidines that is 1,3-oxazolidine substituted by sulfanylidene and ethenyl groups at positions 2 and 5, respectively. It is a member of oxazolidines and an olefinic compound. DL-Goitrin is a natural product found in Isatis tinctoria with data available. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents D000890 - Anti-Infective Agents > D023303 - Oxazolidinones (R)-goitrin is a 5-ethenyl-1,3-oxazolidine-2-thione that has R-configuration. It is a constituent of a traditional Chinese herbal medicine, Radix isatidis. It has a role as an antiviral agent and a plant metabolite. It is an enantiomer of a (S)-goitrin. Epigoitrin is a natural product found in Isatis tinctoria, Diplotaxis harra, and other organisms with data available. A 5-ethenyl-1,3-oxazolidine-2-thione that has R-configuration. It is a constituent of a traditional Chinese herbal medicine, Radix isatidis. DL-Goitrin, also called (R, S)- report by the spring, consists of the epigoitrin (reported by the R- Spring) and the spring (-S- reported by spring), and the two mutually isomers, and the mixture is the ingredient of cruciferous vegetables[1]. DL-Goitrin, also called (R, S)- report by the spring, consists of the epigoitrin (reported by the R- Spring) and the spring (-S- reported by spring), and the two mutually isomers, and the mixture is the ingredient of cruciferous vegetables[1]. Epigoitrin is a natural alkaloid from Isatis tinctoria, with antiviral activities. Epigoitrin reduces susceptibility to influenza virus via mitochondrial antiviral signaling[1][2]. Epigoitrin is a natural alkaloid from Isatis tinctoria, with antiviral activities. Epigoitrin reduces susceptibility to influenza virus via mitochondrial antiviral signaling[1][2].
nipecotic acid
Nipecotic acid ((±)-β-Homoproline) is a potent inhibitor of neuronal and glial-aminobutyric acid (GABA) uptake in vitro. Nipecotic acid can also directly activate GABAA-like chloride channels, with an EC50 of approximately 300?μM[1][2].
4-cyanobutyl methyl sulfide|4-Methylthiobutyl cyanide|5-(methylsulfanyl)pentanenitrile|5-(methylthio)-pentanenitrile|5-(methylthio)pentanenitrile|5-(methylthio)pentanonitrile|5-methylsulfanyl-valeronitrile
2-methyl-fumaramic acid|2-Methyl-fumaramidsaeure|Mesaconsaeure-alpha-amid
(2S,3R)-2-Amino-3-hydroxy-4-pentynoic acid|2(S).3(R)-2-amino-3-hydroxypent-4-ynsaeure
L-beta-Homoproline
Acquisition and generation of the data is financially supported in part by CREST/JST.
L-Pyroglutamicacid
C78276 - Agent Affecting Digestive System or Metabolism > C29703 - Antilipidemic Agent
L-Pipecolic acid
The L-enantiomer of pipecolic acid. It is a metabolite of lysine. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; HXEACLLIILLPRG-YFKPBYRVSA-N_STSL_0204_L-pipecolic Acid_0500fmol_180831_S2_L02M02_19; 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-Pipecolic acid (H-HoPro-OH) is a breakdown product of lysine, accumulates in body fluids of infants with generalized genetic peroxisomal disorders, such as Zellweger syndrome, neonatal adrenoleukodystrophy. L-Pipecolic acid (H-HoPro-OH) is a breakdown product of lysine, accumulates in body fluids of infants with generalized genetic peroxisomal disorders, such as Zellweger syndrome, neonatal adrenoleukodystrophy.
D-Pyroglutamic acid
The D-enantiomer of 5-oxoproline. (R)-5-Oxopyrrolidine-2-carboxylic acid is an endogenous metabolite.
Cycloleucine
C308 - Immunotherapeutic Agent > C574 - Immunosuppressant
DL-Pipecolinic acid
Pipecolic acid, a metabolite of Lysine, is an important precursor of many useful microbial secondary metabolites. Pipecolic acid can be used as a diagnostic marker of Pyridoxine-dependent epilepsy[1][2]. Pipecolic acid, a metabolite of Lysine, is an important precursor of many useful microbial secondary metabolites. Pipecolic acid can be used as a diagnostic marker of Pyridoxine-dependent epilepsy[1][2].
Pipecolic acid
A piperidinemonocarboxylic acid in which the carboxy group is located at position C-2. L-Pipecolic acid (H-HoPro-OH) is a breakdown product of lysine, accumulates in body fluids of infants with generalized genetic peroxisomal disorders, such as Zellweger syndrome, neonatal adrenoleukodystrophy. L-Pipecolic acid (H-HoPro-OH) is a breakdown product of lysine, accumulates in body fluids of infants with generalized genetic peroxisomal disorders, such as Zellweger syndrome, neonatal adrenoleukodystrophy. Pipecolic acid, a metabolite of Lysine, is an important precursor of many useful microbial secondary metabolites. Pipecolic acid can be used as a diagnostic marker of Pyridoxine-dependent epilepsy[1][2]. Pipecolic acid, a metabolite of Lysine, is an important precursor of many useful microbial secondary metabolites. Pipecolic acid can be used as a diagnostic marker of Pyridoxine-dependent epilepsy[1][2].
N-Methyl-L-proline
MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; CWLQUGTUXBXTLF-YFKPBYRVSA-N_STSL_0211_Hygric acid (N-Methyl-L-proline)_0125fmol_190326_S2_LC02MS02_015; 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.
vigabatrin
N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AG - Fatty acid derivatives C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D018377 - Neurotransmitter Agents > D018682 - GABA Agents D004791 - Enzyme Inhibitors Vigabatrin (γ-Vinyl-GABA), an inhibitory neurotransmitter GABA vinyl-derivative, is an orally active and irreversible GABA transaminase inhibitor. Vigabatrin is an antiepileptic agent, which acts by increasing GABA levels in the brain by inhibiting the catabolism of GABA by GABA transaminase[1][2][3].
L-Pyroglutamic acid
MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; ODHCTXKNWHHXJC-VKHMYHEASA-N_STSL_0190_2-Pyrrolidone-5-carboxylic acid_2000fmol_180831_S2_L02M02_41; 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.
Pyroglutamic acid (not validated, isomer of 89)
Annotation level-3
Pyroglutamic acid (not validated, isomer of 88)
Annotation level-2
Pipecolate
L-Pipecolic acid (H-HoPro-OH) is a breakdown product of lysine, accumulates in body fluids of infants with generalized genetic peroxisomal disorders, such as Zellweger syndrome, neonatal adrenoleukodystrophy. L-Pipecolic acid (H-HoPro-OH) is a breakdown product of lysine, accumulates in body fluids of infants with generalized genetic peroxisomal disorders, such as Zellweger syndrome, neonatal adrenoleukodystrophy. Pipecolic acid, a metabolite of Lysine, is an important precursor of many useful microbial secondary metabolites. Pipecolic acid can be used as a diagnostic marker of Pyridoxine-dependent epilepsy[1][2]. Pipecolic acid, a metabolite of Lysine, is an important precursor of many useful microbial secondary metabolites. Pipecolic acid can be used as a diagnostic marker of Pyridoxine-dependent epilepsy[1][2].
N,N-Dimethylacetoacetamide
CONFIDENCE standard compound; INTERNAL_ID 925; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2015; ORIGINAL_PRECURSOR_SCAN_NO 2013 CONFIDENCE standard compound; INTERNAL_ID 925; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2112; ORIGINAL_PRECURSOR_SCAN_NO 2109 CONFIDENCE standard compound; INTERNAL_ID 925; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2020; ORIGINAL_PRECURSOR_SCAN_NO 2019 CONFIDENCE standard compound; INTERNAL_ID 925; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2025; ORIGINAL_PRECURSOR_SCAN_NO 2023 CONFIDENCE standard compound; INTERNAL_ID 925; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2022; ORIGINAL_PRECURSOR_SCAN_NO 2018
1-(2-Hydroxyethyl)pyrrolidin-2-one
CONFIDENCE standard compound; INTERNAL_ID 1019; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2137; ORIGINAL_PRECURSOR_SCAN_NO 2135 CONFIDENCE standard compound; INTERNAL_ID 1019; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2132; ORIGINAL_PRECURSOR_SCAN_NO 2129 CONFIDENCE standard compound; INTERNAL_ID 1019; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2138; ORIGINAL_PRECURSOR_SCAN_NO 2137 CONFIDENCE standard compound; INTERNAL_ID 1019; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2145; ORIGINAL_PRECURSOR_SCAN_NO 2144 CONFIDENCE standard compound; INTERNAL_ID 1019; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2116; ORIGINAL_PRECURSOR_SCAN_NO 2114
D-Homoproline
D-Pipecolinic acid is a normal human metabolite found in human biofluids. D-Pipecolinic acid is a normal human metabolite found in human biofluids.
3-Methyleneindolenine
An indole that consists of 3H-indole bearing a methylene substituent at position 3.
1-(hydroxymethyl)cyclobutanecarboxamide(SALTDATA: FREE)
5-oxo-1,2-dihydro-1,2,4-triazole-3-carboxylic acid
2,4-Dihydro-5-methoxy-4-methyl-3H-1,2,4-triazol-3-one
DL-Pyroglutamic acid
DL-Pyroglutamic acid (CAE) as an inactivator of hepatitis B surface, inactivates vaccinia virus, herpes simplex virus, and influenza virus except poliovirus. DL-Pyroglutamic acid is also a possible inhibitor of GABA transaminase, increases GABA amount with antiepileptic action[1][2]. DL-Pyroglutamic acid (CAE) as an inactivator of hepatitis B surface, inactivates vaccinia virus, herpes simplex virus, and influenza virus except poliovirus. DL-Pyroglutamic acid is also a possible inhibitor of GABA transaminase, increases GABA amount with antiepileptic action[1][2].
3H-1,2,4-Triazole-3-thione,2,4-dihydro-4,5-dimethyl-
Cyclopropanecarboxamide, 1-hydroxy-N,N-dimethyl- (9CI)
3H-1,2,4-Triazole-3-thione,5-ethyl-1,2-dihydro-(9CI)
1H-Imidazole-4-carboxylicacid,2-amino-4,5-dihydro-(9CI)
Thiazole,4,5-dihydro-2,4,5-trimethyl-, (4R,5S)-rel-
(1S,2S)-1-amino-2-ethylcyclopropanecarboxylic acid
2-Furancarboxylicacid,4-amino-4,5-dihydro-,(R)-(9ci)
(1S,2R)-1-amino-2-ethylcyclopropanecarboxylic acid
(1R,2R)-1-amino-2-ethylcyclopropanecarboxylic acid
(1R,2S)-1-amino-2-ethylcyclopropanecarboxylic acid
(S)-4-hydroxy-1-pyrroline-2-carboxylic acid
A 4-hydroxy-1-pyrroline-2-carboxylic acid in which the 4-hydroxy group has S-configuration.
dimethadione
C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants
Psidiolic acid
Pyroglutamic acid, also known as pyroglutamate or (-)-2-pyrrolidone-5-carboxylic acid, belongs to alpha amino acids and derivatives class of compounds. Those are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Pyroglutamic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Pyroglutamic acid can be found in a number of food items such as sesame, mexican groundcherry, sorghum, and breakfast cereal, which makes pyroglutamic acid a potential biomarker for the consumption of these food products. Pyroglutamic acid can be found primarily in most biofluids, including blood, feces, urine, and saliva, as well as in human brain, prostate and skin tissues. Pyroglutamic acid exists in all eukaryotes, ranging from yeast to humans. In humans, pyroglutamic acid is involved in the glutathione metabolism. Pyroglutamic acid is also involved in several metabolic disorders, some of which include 5-Oxoprolinuria, gamma-glutamyltransferase deficiency, gamma-glutamyl-transpeptidase deficiency, and glutathione synthetase deficiency. Moreover, pyroglutamic acid is found to be associated with schizophrenia, glutathione synthetase deficiency, and 5-oxoprolinase deficiency. Pyroglutamic acid is a non-carcinogenic (not listed by IARC) potentially toxic compound.
L-Pipecolate
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
(S)-3-methyl-2-oxovalerate
The conjugate base of (S)-3-methyl-2-oxopentanoic acid. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
alpha-Ketoisocaproate
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
6-Oxohexanoate
A straight-chain fatty acid anion and the conjugate base of 6-oxohexanoic acid, formed by deprotonation of the carboxylic acid group.
5-Oxohexanoate
An oxo fatty acid anion that is the conjugate base of 5-oxohexanoic acid, arising from deprotonation of the carboxy group.
2-Oxohexanoate
A medium-chain fatty acid anion that is the conjugate base of 2-oxohexanoic acid.
4-Methyl-3-oxopentanoate
The monocarboxylic acid anion formed from 3-oxo-4-methylpentanoic acid; principal microspecies at pH 7.3.
Penam
Compound comprising a beta-lactam ring fused to a saturated 5-membered ring containing one sulfur atom. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002969 - Clavulanic Acids D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams
L-beta-ethynylserine zwitterion
An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of L-beta-ethynylserine. The major species at pH 7.3.
(2R,4S)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid
4-acetamidobutanal
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
H-D-HomoPhe-OH
D-Pipecolinic acid is a normal human metabolite found in human biofluids. D-Pipecolinic acid is a normal human metabolite found in human biofluids.
4-Methyl-2-oxopentanoate
A 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid.
4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid
5-Oxoproline
An oxoproline having the oxo group placed at the 5-position. It is an intermediate metabolite in the glutathione cycle.
4-oxoproline zwitterion
An amino acid zwitterion obtained from 4-oxoproline by transfer of a proton from the alpha-carboxy group to the amino group; major species at pH 7.3.
4-oxo-L-proline zwitterion
An amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 4-oxo-L-proline; major species at pH 7.3.
(R)-piperazine-2-carboxylate
Conjugate base of (R)-piperazine-2-carboxylic acid.
(S)-piperazine-2-carboxylate
An alpha-amino-acid anion that is the conjugate base of piperazine-2-carboxylic acid.
L-beta-ethynylserine
A non-proteinogenic L-alpha-amino acid that is L-propargylglycine which is carrying a hydroxy group at the 3R position.
(S)-goitrin
A 5-ethenyl-1,3-oxazolidine-2-thione that has S-configuration. It is a constituent of a traditional Chinese herbal medicine, Radix isatidis.
3-methyl-2-oxovalerate
A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxovaleric acid, arising from deprotonation of the carboxy group; major species at pH 7.3.
4-Hydroxy-1-pyrroline-2-carboxylic acid
A 1-pyrrolinecarboxylic acid having a hydroxy substituent at the 4-position.
Iminoaspartate
Dicarboxylate anion arising from deprotonation of both carboxylic acid groups of iminoaspartic acid.
1-[2-(furan-2-yl)-2-oxoethyl]-5-oxopyrroidine-2-carboxylic acid L-pyroglutamic acid
{"Ingredient_id": "HBIN000853","Ingredient_name": "1-[2-(furan-2-yl)-2-oxoethyl]-5-oxopyrroidine-2-carboxylic acid L-pyroglutamic acid","Alias": "NA","Ingredient_formula": "C5H7NO3","Ingredient_Smile": "C1CC(=O)NC1C(=O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "38409","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
1-thiocyanato-2-hydroxy-3-butene
{"Ingredient_id": "HBIN003345","Ingredient_name": "1-thiocyanato-2-hydroxy-3-butene","Alias": "NA","Ingredient_formula": "C5H7NOS","Ingredient_Smile": "C=CC(CSC#N)O","Ingredient_weight": "129.18","OB_score": "57.7776668","CAS_id": "79157-67-8","SymMap_id": "SMIT00477","TCMID_id": "21318","TCMSP_id": "MOL001784","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
1-thiocyano-2-hydroxy-3-butene
{"Ingredient_id": "HBIN003346","Ingredient_name": "1-thiocyano-2-hydroxy-3-butene","Alias": "NA","Ingredient_formula": "C5H7NOS","Ingredient_Smile": "C=CC(CSC#N)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "32061","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2-Phenylpropenal
{"Ingredient_id": "HBIN006323","Ingredient_name": "2-Phenylpropenal","Alias": "2-phenylprop-2-enal; Benzeneacetaldehyde, .alpha.-methylene-; 495-10-3; 2-PHENYLACROLEIN","Ingredient_formula": "C9H7N","Ingredient_Smile": "C=C(C#N)C1=CC=CC=C1","Ingredient_weight": "129.16","OB_score": "30.67538343","CAS_id": "495-10-3","SymMap_id": "SMIT11577","TCMID_id": "NA","TCMSP_id": "MOL010547","TCM_ID_id": "NA","PubChem_id": "521252","DrugBank_id": "NA"}