Exact Mass: 113.9953
Exact Mass Matches: 113.9953
Found 240 metabolites which its exact mass value is equals to given mass value 113.9953,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
N-Methylhydantoin
N-methylhydantoin is a imidazolidine-2,4-dione that is the N-methyl-derivative of hydantoin. It has a role as a bacterial metabolite. It derives from a hydantoin. N-Methylhydantoin is a small molecular weight polar substance, the product of degradation of creatinine by bacteria (hydrolyzed by creatinine iminohydrolase, EC 3.5.4.21 to ammonia and N-methylhydantoin). In mammals, the metabolism of 1-methylhydantoin occurs via 5-hydroxy-1-methylhydantoin. In a reported human case, 1-Methylhydantoin was found as an unexpected metabolite of the intelligence-affecting substance dupracetam (PMID:15533691, 8287520, 3196760, 7294979). N-Methylhydantoin is a small molecular weight polar substance, the product of degradation of creatinine by bacteria (hydrolyzed by creatinine iminohydrolase, EC 3.5.4.21 to ammonia and N-methylhydantoin). In mammals, the metabolism of 1-methylhydantoin occurs via 5-hydroxy-1-methylhydantoin. In a reported human case, 1-Methylhydantoin was found as an unexpected metabolite of the intelligence-affecting substance dupracetam. (PMID: 15533691, 8287520, 3196760, 7294979) [HMDB] KEIO_ID M016 N-Methylhydantoin is a product of degradation of creatinine by bacteria. N-Methylhydantoin is a product of degradation of creatinine by bacteria.
Methimazole
A thioureylene antithyroid agent that inhibits the formation of thyroid hormones by interfering with the incorporation of iodine into tyrosyl residues of thyroglobulin. This is done by interfering with the oxidation of iodide ion and iodotyrosyl groups through inhibition of the peroxidase enzyme. [PubChem] H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BB - Sulfur-containing imidazole derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent CONFIDENCE standard compound; INTERNAL_ID 1166 KEIO_ID M126
Diketopiperazine
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D054659 - Diketopiperazines
5,6-dihydrouracil
Dihydrouracil belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Dihydrouracil is an intermediate breakdown product of uracil. Dihydrouracil exists in all living organisms, ranging from bacteria to plants to humans. Within humans, dihydrouracil participates in a number of enzymatic reactions. In particular, dihydrouracil can be biosynthesized from uracil; which is mediated by the enzyme dihydropyrimidine dehydrogenase [NADP(+)]. The breakdown of uracil is a multistep reaction that leads to the production of beta-alanine. The reaction process begins with the enzyme known as dihydropyrimidine dehydrogenase (DHP), which catalyzes the reduction of uracil into dihydrouracil. Then the enzyme known as dihydropyrimidinase hydrolyzes dihydrouracil into N-carbamyl-beta-alanine. Finally, beta-ureidopropionase catalyzes the conversion of N-carbamyl-beta-alanine into beta-alanine. There is at least one metabolic disorder that is associated with altered levels of dihydrouracil. In particular, dihydropyrimidinase deficiency is an inborn metabolic disorder that leads to highly increased concentrations of dihydrouracil and 5,6-dihydrothymine, and moderately increased concentrations of uracil and thymine in urine. Dihydropyrimidinase deficiency can cause neurological and gastrointestinal problems in some affected individuals (OMIM: 222748). In particular, patients with dihydropyrimidinase deficiency exhibit a number of neurological abnormalities including intellectual disability, seizures, weak muscle tone (hypotonia), an abnormally small head size (microcephaly), and autistic behaviours that affect communication and social interaction. Gastrointestinal problems that occur in dihydropyrimidinase deficiency include backflow of acidic stomach contents into the esophagus (gastroesophageal reflux) and recurrent episodes of vomiting. 3,4-dihydrouracil, also known as 2,4-dioxotetrahydropyrimidine or 5,6-dihydro-2,4-dihydroxypyrimidine, is a member of the class of compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 3,4-dihydrouracil is soluble (in water) and a very weakly acidic compound (based on its pKa). 3,4-dihydrouracil can be found in a number of food items such as colorado pinyon, rocket salad (sspecies), wax gourd, and boysenberry, which makes 3,4-dihydrouracil a potential biomarker for the consumption of these food products. 3,4-dihydrouracil can be found primarily in blood, cerebrospinal fluid (CSF), saliva, and urine, as well as throughout most human tissues. 3,4-dihydrouracil exists in all living organisms, ranging from bacteria to humans. In humans, 3,4-dihydrouracil is involved in a couple of metabolic pathways, which include beta-alanine metabolism and pyrimidine metabolism. 3,4-dihydrouracil is also involved in several metabolic disorders, some of which include UMP synthase deficiency (orotic aciduria), dihydropyrimidinase deficiency, ureidopropionase deficiency, and carnosinuria, carnosinemia. Moreover, 3,4-dihydrouracil is found to be associated with dihydropyrimidine dehydrogenase deficiency and hypertension. Acquisition and generation of the data is financially supported in part by CREST/JST. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2]. Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2].
L-3-Cyanoalanine
3-cyano-l-alanine, also known as L-beta-cyanoalanine or 3-cyanoalanine, (D)-isomer, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. 3-cyano-l-alanine is soluble (in water) and an extremely strong acidic compound (based on its pKa). 3-cyano-l-alanine can be found in a number of food items such as conch, abiyuch, rubus (blackberry, raspberry), and lemon thyme, which makes 3-cyano-l-alanine a potential biomarker for the consumption of these food products. 3-cyano-l-alanine exists in all living organisms, ranging from bacteria to humans. L-3-Cyanoalanine, also known as L-beta-cyanoalanine, belongs to the class of organic compounds known as L-alpha-amino acids. These are alpha-amino acids which have the L-configuration of the alpha-carbon atom. L-3-Cyanoalanine is a very strong basic compound (based on its pKa). L-3-Cyanoalanine exists in all living organisms, ranging from bacteria to humans. Outside of the human body, L-3-cyanoalanine has been detected, but not quantified in, several different foods, such as summer savouries, orange bell peppers, red rices, mixed nuts, and green bell peppers. This could make L-3-cyanoalanine a potential biomarker for the consumption of these foods.
cis-Acetylacrylate
This compound belongs to the family of Short-chain Keto Acids and Derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms
amine sulfamate
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
Tulipalin B
A member of the class of butan-4-olides that is 3-methylidenebutan-4-olide carrying an additional hydroxy substituent at position 4 (the 4R-enantiomer)
Parabanic Acid
Parabanic Acid, also known as Parabanate or 2,4,5-Imidazolidinetrione, is classified as a member of the Imidazolinones. Imidazolinones are organic compounds containing an imidazolinone moiety, which is an imidazoline ring bearing a ketone. Parabanic Acid is considered to be soluble (in water) and acidic. Parabanic Acid can be synthesized from imidazolidine. Parabanic Acid can be synthesized into 1-(2-phenylethyl)imidazolidine-2,4,5-trione
Norfuraneol
Norfuraneol is found in fruits. Norfuraneol is isolated from oil of figs and from guava. Beef flavouring ingredien Isolated from oil of figs and from guava. Beef flavouring ingredient. Norfuraneol is found in fruits.
2-Furanmethanethiol
2-Furanmethanethiol, also known as 2-furfuryl mercaptan or 2-furfurylthiol, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Furanmethanethiol is a burnt, chocolate, and coffee tasting compound. 2-furanmethanethiol has been detected, but not quantified, in a few different foods, such as cereals and cereal products, coffee and coffee products, and fats and oils. This could make 2-furanmethanethiol a potential biomarker for the consumption of these foods. 2-Furanmethanethiol is a flavouring ingredient used in coffee aroma. Formed by thermal treatment of cysteine ribose mixtures. It is found in cooked meats, popcorn, wheat bread, roasted coffee and roasted sesame seed oil. D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents
Trifluoroacetic acid
At a low concentration, trifluoroacetic acid (TFA) is used as an ion pairing agent in liquid chromatography (HPLC) of organic compounds, particularly peptides and small proteins. TFA is a versatile solvent for NMR spectroscopy (for materials stable in acid). It is also used as a calibrant in mass spectrometry. TFA is the precursor to many other fluorinated compounds such as trifluoroacetic anhydride and 2,2,2-trifluoroethanol. It is a reagent used in organic synthesis because of a combination of convenient properties: volatility, solubility in organic solvents, and its strength as an acid. TFA is also less oxidizing than sulfuric acid but more readily available in anhydrous form than many other acids. One complication to its use is that TFA forms an azeotrope with water (b. p. 105°C). TFA is the simplest stable perfluorinated carboxylic acid chemical compound, with the formula CF3CO2H. It is a strong carboxylic acid due to the influence of the electronegative trifluoromethyl group. TFA is almost 100,000-fold more acidic than acetic acid. TFA is widely used in organic chemistry. COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
2-Thiophenemethanol
2-Thiophenemethanol, also known as 2-thenyl alcohol or 2-thienyl carbinol, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-thenyl alcohol has been reported in coffea arabica and robusta. Maillard product
2-Methyl-3-furanthiol
2-Methyl-3-furanthiol is found in animal foods. 2-Methyl-3-furanthiol occurs in chicken, beef and tunafish. 2-Methyl-3-furanthiol is formed by thermal treatment of cysteine-ribose mixtures. 2-Methyl-3-furanthiol is organoleptic compound with beef broth aroma. Occurs in chicken, beef and tunafish. Formed by thermal treatment of cysteine-ribose mixtures. Organoleptic compound with beef broth aroma. 2-Methyl-3-furanthiol is found in fishes and animal foods.
5-Methyl-3-furanthiol
Cysteine-derived Maillard product. 5-Methyl-3-furanthiol is a component of meat aroma model systems. Possesses a green, meaty-herbaceous odour. Cysteine-derived Maillard product. Component of meat aroma model systems. Possesses a green, meaty-herbaceous odour
3-Thiophenemethanol
3-Thiophenemethanol is a maillard product. Maillard product
3-Cyanoalanine
Beta-cyanoalanine, also known as propargylglycine, is a member of the class of compounds known as alpha amino acids. Alpha amino acids are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Beta-cyanoalanine is soluble (in water) and an extremely strong acidic compound (based on its pKa). Beta-cyanoalanine can be found in broad bean, which makes beta-cyanoalanine a potential biomarker for the consumption of this food product.
dihydrouracil
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2]. Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2].
5-hydroxy-3-methylfuran-2(5H)-one
A butenolide that is furan-2(5H)-one substituted by a methyl group at position 3 and a hydroxy group at position 4.
methimazole
H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BB - Sulfur-containing imidazole derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent CONFIDENCE standard compound; INTERNAL_ID 1167
5,6-Dihydrouracil
A pyrimidine obtained by formal addition of hydrogen across the 5,6-position of uracil.
Parabanic acid
An imidazolidinone that is imidazolidine which is substituted by oxo groups at positions 2, 4 and 5.
Furfuryl thiol
D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents
Squaric acid
A carbon oxoacid that consists of 1,2-diketocyclobut-3-ene bearing two enolic hydroxy substituents at positions 3 and 4.
(3S)-3-Aminopyrrolidine-2,5-dione
D018377 - Neurotransmitter Agents > D018846 - Excitatory Amino Acids
3-Aminopyrrolidine-2,5-dione
D018377 - Neurotransmitter Agents > D018846 - Excitatory Amino Acids
FR-0140
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2]. Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2].
muscimol
A member of the class of isoxazoles that is 1,2-oxazol-3(2H)-one substituted by an aminomethyl group at position 5. It has been isolated from mushrooms of the genus Amanita. D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018755 - GABA Agonists D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins
Glycine Anhydride
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D054659 - Diketopiperazines
N-Methylhydantoin
A imidazolidine-2,4-dione that is the N-methyl-derivative of hydantoin. N-Methylhydantoin is a product of degradation of creatinine by bacteria. N-Methylhydantoin is a product of degradation of creatinine by bacteria.
cis-2-hydroxypenta-2,4-dienoic acid
The cis-isomer of 2-hydroxypenta-2,4-dienoic acid.
Furfuryl mercaptan
D000074385 - Food Ingredients > D005503 - Food Additives D010592 - Pharmaceutic Aids > D005421 - Flavoring Agents
Trifluoroacetic acid
A monocarboxylic acid that is the trifluoro derivative of acetic acid. COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
3-cyano-L-alanine zwitterion
An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-cyano-L-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
2-hydroxypenta-2,4-dienoic acid
A 5-carbon, bis-unsaturated, alpha-hydroxy fatty acid metabolite of the proteobacterium substrate 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA).
(2Z)-2-hydroxypenta-2,4-dienoic acid
A 2-hydroxypenta-2,4-dienoic acid in which the double bond between positions 2 and 3 has Z- (trans-) geometry.
4-Hydroxy-5-methyl-3-furanone
A member of the class of furans that is 5-methyl-2,3-dihydrofuran with a hydroxy group at position 4 and a keto group at position 3.
3-methylsuccinic anhydride
A tetrahydrofurandione that is succinic anhydride substituted by a methyl group at position 3.
β-hydroxy-α-methylene-γ-butyllactone
{"Ingredient_id": "HBIN018153","Ingredient_name": "\u03b2-hydroxy-\u03b1-methylene-\u03b3-butyllactone","Alias": "NA","Ingredient_formula": "C5H6O3","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10487","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
