Exact Mass: 72.0687
Exact Mass Matches: 72.0687
Found 105 metabolites which its exact mass value is equals to given mass value 72.0687,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Acrylic acid
Polyacrylic acid, sodium salt is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") Monomer component of packaging materials for food. Acrylic acid is found in pineapple. D001697 - Biomedical and Dental Materials > D014014 - Tissue Adhesives KEIO_ID A041
Butanal
Butanal, also known as butyral or butyl aldehyde, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. It is miscible with most organic solvents. Butanal exists in all living organisms, ranging from bacteria to humans. Upon prolonged exposure to air, butyraldehyde oxidizes to form butyric acid. Butanal is an apple, bready, and chocolate tasting compound. Outside of the human body, Butanal is found, on average, in the highest concentration within cow milk and carrots. Butanal has also been detected, but not quantified in several different foods, such as hard wheats, borages, ostrich ferns, skunk currants, and fennels. This could make butanal a potential biomarker for the consumption of these foods. The dominant technology involves the use of rhodium catalysts derived from the water-soluble ligand Tppts. Butyraldehyde is produced almost exclusively by the hydroformylation of propylene:CH3CHCH2 + H2 + CO → CH3CH2CH2CHO. Traditionally, hydroformylation was catalyzed by cobalt carbonyl and later rhodium complexes of triphenylphosphine. At one time, it was produced industrially by the catalytic hydrogenation of crotonaldehyde, which is derived from acetaldehyde. Butyraldehyde can be produced by the catalytic dehydrogenation of n-butanol. This compound is the aldehyde derivative of butane. An aqueous solution of the rhodium catalyst converts the propylene to the aldehyde, which forms a lighter immiscible phase. About 6 billion kilograms are produced annually by hydroformylation. It is a colourless flammable liquid with an unpleasant smell. Occurs in essential oils, e.g. lavender, hopand is also present in apple, banana, blackberry, hog plum, wheat bread, malt whiskey, red or white wine, tea, toasted oat flakes and other foodstuffs. Flavouring agent
Pyruvaldehyde
Methylglyoxal, also known as 2-ketopropionaldehyde or 2-oxopropanal, is a member of the class of compounds known as alpha ketoaldehydes. Alpha ketoaldehydes are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. Methylglyoxal is soluble (in water) and an extremely weak acidic compound (based on its pKa). Methylglyoxal can be found in a number of food items such as shiitake, yellow zucchini, roman camomile, and carob, which makes methylglyoxal a potential biomarker for the consumption of these food products. Methylglyoxal can be found primarily in blood and urine, as well as throughout most human tissues. Methylglyoxal exists in all living species, ranging from bacteria to humans. In humans, methylglyoxal is involved in few metabolic pathways, which include glycine and serine metabolism, pyruvaldehyde degradation, pyruvate metabolism, and spermidine and spermine biosynthesis. Methylglyoxal is also involved in several metabolic disorders, some of which include hyperglycinemia, non-ketotic, pyruvate kinase deficiency, non ketotic hyperglycinemia, and pyruvate decarboxylase E1 component deficiency (PDHE1 deficiency). Moreover, methylglyoxal is found to be associated with diabetes mellitus type 2. Methylglyoxal, also called pyruvaldehyde or 2-oxopropanal, is the organic compound with the formula CH3C(O)CHO. Gaseous methylglyoxal has two carbonyl groups, an aldehyde and a ketone but in the presence of water, it exists as hydrates and oligomers. It is a reduced derivative of pyruvic acid . Pyruvaldehyde is an organic compound used often as a reagent in organic synthesis, as a flavoring agent, and in tanning. It has been demonstrated as an intermediate in the metabolism of acetone and its derivatives in isolated cell preparations, in various culture media, and in vivo in certain animals.
Butanone
Butanone occurs as a natural product. It is made by some trees and found in some fruits and vegetables in small amounts. It is also released to the air from car and truck exhausts. The known health effects to people from exposure to butanone are irritation of the nose, throat, skin, and eyes. (wikipedia).
beta-propiolactone
D000890 - Anti-Infective Agents D004202 - Disinfectants
Malondialdehyde
Malondialdehyde (MDA) is the dialdehyde of malonic acid and a biomarker of oxidative damage to lipids caused by smoking. Oxidized lipids are able to produce MDA as a decomposition product. The mechanism is thought to involve formation of prostaglandin-like endoperoxides from polyunsaturated fatty acids with two or more double bonds. An alternative mechanism is based on successive hydroperoxide formation and β-cleavage of polyunsaturated fatty acids. MDA is then directly formed by β-scission of a 3-hydroperoxyaldehyde or by reaction between acrolein and hydroxyl radicals. While oxidation of polyunsaturated fatty acids is the major source of MDA in vivo, other minor sources exists such as byproducts of free radical generation by ionizing radiation and of the biosynthesis of prostaglandins. Aldehydes are generally reactive species capable of forming adducts and complexes in biological systems and MDA is no exception although the main species at physiological pH is the enolate ion which is of relative low reactivity. Consistent evidence is available for the reaction between MDA and cellular macromolecules such as proteins, RNA and DNA. MDA reacts with DNA to form adducts to deoxyguanosine and deoxyadenosine which may be mutagenic and these can be quantified in several human tissues. Oxidative stress is an imbalance between oxidants and antioxidants on a cellular or individual level. Oxidative damage is one result of such an imbalance and includes oxidative modification of cellular macromolecules, induction of cell death by apoptosis or necrosis, as well as structural tissue damage. Chemically speaking, oxidants are compounds capable of oxidizing target molecules. This can take place in three ways: abstraction of hydrogen, abstraction of electrons or addition of oxygen. All cells living under aerobic conditions are continuously exposed to a large numbers of oxidants derived from various endogenous and exogenous sources. The endogenous sources of oxidants are several and include the respiratory chain in the mitochondria, immune reactions, enzymes such as xanthine oxidase and nitric oxide synthase and transition metal mediated oxidation. Various exogenous sources of ROS also contribute directly or indirectly to the total oxidant load. These include effects of ionizing and non-ionizing radiation, air pollution and natural toxic gases such as ozone, and chemicals and toxins including oxidizing disinfectants. A poor diet containing inadequate amounts of nutrients may also indirectly result in oxidative stress by impairing cellular defense mechanisms. The cellular macromolecules, in particular lipids, proteins and DNA, are natural targets of oxidation. Oxidants are capable of initiating lipid oxidation by abstraction of an allylic proton from a polyunsaturated fatty acid. This process, by multiple stages leading to the formation of lipid hydroperoxides, is a known contributor to the development of atherosclerosis. (PMID: 17336279). MDA has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821). It is used as an indicator of fatty acid and lipid peroxidation, and oxidative changes in foods
2-Methylpropanal
2-Methylpropanal, also known as isobutylaldehyde or isobutyral, belongs to the class of organic compounds known as short-chain aldehydes. These are aldehydes with a chain length between 2 and 5 carbon atoms. 2-Methylpropanal exists in all eukaryotes, ranging from yeast to humans. 2-Methylpropanal is an aldehydic, floral, and fresh tasting compound. 2-Methylpropanal is found, on average, in the highest concentration within milk (cow). 2-Methylpropanal has also been detected, but not quantified, in several different foods, such as greenthread tea, wheats, common grapes, other cereal products, and oxheart cabbages. Found in tea, beer, sake, brandy, fresh fruits (apple, banana, cherry etc.), breads, cooked pork, and spearmint oil
Tetrahydrofuran
Tetrahydrofuran (THF) is a cyclic ether. It is a colorless, water-miscible organic liquid with low viscosity and a smell similar to diethyl ether. At low concentrations it has a faint, fruity aroma. It is one of the most polar ethers. THF is naturally present in coffee aroma, floured chickpeas, and cooked chicken. It is used in the manufacture of polymers as well as agricultural, pharmaceutical, and commodity chemicals. Because of its widespread use (industrially) and its presence in many foods, THF is a contaminant of exposure and can appear in human biofluids. THF oxidizes readily, which can lead to instability and result in cytotoxicity. In chemical synthesis applications, THF is often used for hydroborations used to synthesize primary alcohols. THF is frequently used as a solvent for Grignard reagents because of the oxygen atoms ability to coordinate to the magnesium ion component of the Grignard reagent (an organometallic chemical reaction involving alkyl- or aryl-magnesium halides). THF is often used in polymer science. For example, it can be used to dissolve rubber prior to determining its molecular mass using gel permeation chromatography. THF tends to form peroxides on storage in air. (PMID: 16999122, 12742700, 14619948). THF can be degraded by certain strains of Rhodococcus bacteria (PMID: 19230656). Tetrahydrofuran (THF) is a contaminant of exposure and appears in human biofluids. The Food and Drug Administration (FDA) has announced recommendations to revise the permitted daily exposures for THF, and so has the International Conference on Harmonisation. THF oxidizes readily, which can lead to instability and result in cytotoxicity. It is a colourless low-viscosity liquid with a smell similar to diethyl ether and is one of the most polar ethers. Tetrahydrofuran is essentially considered in occupational toxicology, and acute poisoning cases are extremely rare. THF is often used for hydroborations used to synthesize primary alcohols. THF is often used as a solvent for Grignard reagents because of the oxygen atoms ability to coordinate to the magnesium ion component of the Grignard reagent (an organometallic chemical reaction involving alkyl- or aryl-magnesium halides). THF is often used in polymer science. For example, it can be used to dissolve rubber prior to determining its molecular mass using gel permeation chromatography. THF tends to form peroxides on storage in air. (wikipedia, PMID: 16999122, 12742700, 14619948) [HMDB]
2-Buten-1-ol
2-Buten-1-ol is found in fats and oils. 2-Buten-1-ol is isolated from rapeseed oil. Isolated from rapeseed oil. 2-Buten-1-ol is found in fats and oils.
Pentane
Pentane, also known as CH3-[CH2]3-CH3 or R-601, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, pentane is considered to be a hydrocarbon lipid molecule. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. Pentane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Pentane is an alkane tasting compound. Pentane is found, on average, in the highest concentration within kohlrabis. Pentane has also been detected, but not quantified, in a few different foods, such as alcoholic beverages, celery stalks, and soy beans. This could make pentane a potential biomarker for the consumption of these foods. Pentane is a potentially toxic compound. The main metabolite is 2-pentanol, followed by 3-pentanol, and 2-pentanone. It affects the peripheral nervous system through demyelinization and axonal degeneration. Pentane is a central nervous system depressant and can cause anorexia, euphoria, dizziness, headache, depression, confusion, inability to concentrate, anoxia, narcosis, and loss of consciousness and coma at high concentrations. Ingestion may cause pulmonary toxicity due to pentane aspiration, including chemical pneumonitis, acute lung injury, and hemorrhage. Pentane is absorbed following inhalation and ingestion, and to a small extent from dermal exposure. Present in hop oil
2,2-Dimethyloxirane
2,2-Dimethyloxirane is found in herbs and spices. 2,2-Dimethyloxirane is isolated from essential oil of Angelica glauc Isolated from essential oil of Angelica glauca. 2,2-Dimethyloxirane is found in herbs and spices.
3-Buten-1-ol
3-Buten-1-ol is found in fats and oils. 3-Buten-1-ol is isolated from rapeseed oi Isolated from rapeseed oil. 3-Buten-1-ol is found in fats and oils.
ACRYLIC ACID
A alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group. D001697 - Biomedical and Dental Materials > D014014 - Tissue Adhesives It is used as a food additive .
2-Butanone
A dialkyl ketone that is a four-carbon ketone carrying a single keto- group at position C-2. Butanone, also known as methyl ethyl ketone or mek, 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. Thus, butanone is considered to be an oxygenated hydrocarbon lipid molecule. Butanone is soluble (in water) and an extremely weak acidic compound (based on its pKa). Butanone is an acetone, camphor, and ethereal tasting compound and can be found in a number of food items such as arctic blackberry, onion-family vegetables, sweet orange, and devilfish, which makes butanone a potential biomarker for the consumption of these food products. Butanone can be found primarily in blood, feces, saliva, and urine, as well as in human pancreas and stratum corneum tissues. Moreover, butanone is found to be associated with alcoholism. Butanone is a non-carcinogenic (not listed by IARC) potentially toxic compound.
ISOBUTYRALDEHYDE
A member of the class of propanals that is propanal substituted by a methyl group at position 2.
