Exact Mass: 88.0688
Exact Mass Matches: 88.0688
Found 228 metabolites which its exact mass value is equals to given mass value 88.0688,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Putrescine
Putrescine is a four-carbon alkane-alpha,omega-diamine. It is obtained by the breakdown of amino acids and is responsible for the foul odour of putrefying flesh. It has a role as a fundamental metabolite and an antioxidant. It is a conjugate base of a 1,4-butanediammonium. Putrescine is a toxic diamine formed by putrefaction from the decarboxylation of arginine and ornithine. Putrescine is a solid. This compound belongs to the polyamines. These are compounds containing more than one amine group. Known drug targets of putrescine include putrescine-binding periplasmic protein, ornithine decarboxylase, and S-adenosylmethionine decarboxylase proenzyme. Putrescine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). 1,4-Diaminobutane is a natural product found in Eupatorium cannabinum, Populus tremula, and other organisms with data available. Putrescine is a four carbon diamine produced during tissue decomposition by the decarboxylation of amino acids. Polyamines, including putrescine, may act as growth factors that promote cell division; however, putrescine is toxic at high doses. Putrescine is a uremic toxin. Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease.Putrescine is a polyamine. Putrescine is related to cadaverine (another polyamine). Both are produced by the breakdown of amino acids in living and dead organisms and both are toxic in large doses. Putrescine and cadaverine are largely responsible for the foul odor of putrefying flesh, but also contribute to the odor of such processes as bad breath and bacterial vaginosis. Putrescine is also found in semen. Putrescine attacks s-adenosyl methionine and converts it to spermidine. Spermidine in turn attacks another s-adenosyl methionine and converts it to spermine. Putrescine is synthesized in small quantities by healthy living cells by the action of ornithine decarboxylase. The polyamines, of which putrescine is one of the simplest, appear to be growth factors necessary for cell division. Putrescine apparently has specific role in skin physiology and neuroprotection. Pharmacological interventions have demonstrated convincingly that a steady supply of polyamines is a prerequisite for cell proliferation to occur. Genetic engineering of polyamine metabolism in transgenic rodents has shown that polyamines play a role in spermatogenesis, skin physiology, promotion of tumorigenesis and organ hypertrophy as well as neuronal protection. Transgenic activation of polyamine catabolism not only profoundly disturbs polyamine homeostasis in most tissues, but also creates a complex phenotype affecting skin, female fertility, fat depots, pancreatic integrity and regenerative growth. Transgenic expression of ornithine decarboxylase antizyme has suggested that this unique protein may act as a general tumor suppressor. Homozygous deficiency of the key biosynthetic enzymes of the polyamines, ornithine and S-adenosylmethionine decarboxylase is not compatible with murine embryogenesis. (A3286, A3287). Putrescine is a metabolite found in or produced by Saccharomyces cerevisiae. A toxic diamine formed by putrefaction from the decarboxylation of arginine and ornithine. Putrescine is a polyamine. Putrescine is related to cadaverine (another polyamine). Both are produced by the breakdown of amino acids in living and dead organisms and both are toxic in large doses. Putrescine and cadaverine are largely responsible for the foul odor of putrefying flesh, but also contribute to the odor of such processes as bad breath and bacterial vaginosis. Putrescine has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID:22626821). It is also found in semen. Putrescine attacks s-adenosyl methionine and converts it to spermidine. Spermidine in turn attacks another s-adenosyl methionine and converts it to spermine. Putrescine is synthesized in small quantities by healthy living cells by the action of ornithine decarboxylase. The polyamines, of which putrescine is one of the simplest, appear to be growth factors necessary for cell division. Putrescine apparently has specific role in skin physiology and neuroprotection. (PMID:15009201, 16364196). Pharmacological interventions have demonstrated convincingly that a steady supply of polyamines is a prerequisite for cell proliferation to occur. Genetic engineering of polyamine metabolism in transgenic rodents has shown that polyamines play a role in spermatogenesis, skin physiology, promotion of tumorigenesis and organ hypertrophy as well as neuronal protection. Transgenic activation of polyamine catabolism not only profoundly disturbs polyamine homeostasis in most tissues, but also creates a complex phenotype affecting skin, female fertility, fat depots, pancreatic integrity and regenerative growth. Transgenic expression of ornithine decarboxylase antizyme has suggested that this unique protein may act as a general tumor suppressor. Homozygous deficiency of the key biosynthetic enzymes of the polyamines, ornithine and S-adenosylmethionine decarboxylase is not compatible with murine embryogenesis. Putrescine can be found in Citrobacter, Corynebacterium, Cronobacter and Enterobacter (PMID:27872963) (https://onlinelibrary.wiley.com/doi/full/10.1111/1541-4337.12099). Putrescine is an organic chemical compound related to cadaverine; both are produced by the breakdown of amino acids in living and dead organisms and both are toxic in large doses. The two compounds are largely responsible for the foul odor of putrefying flesh, but also contribute to the odor of such processes as bad breath and bacterial vaginosis. They are also found in semen and some microalgae, together with related molecules like spermine and spermidine. A four-carbon alkane-alpha,omega-diamine. It is obtained by the breakdown of amino acids and is responsible for the foul odour of putrefying flesh. Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID B001
Isobutyric acid
Isobutyric acid is a carboxylic or short chain fatty acid with characteristic sweat-like smell. Small amount of isobutyrate is generated via microbial (gut) metabolism. Small amounts may also be found in certain foods or fermented beverages. There is anosmia (genetic inability to smell) for the odor of isobutyric acid with a frequency of about 2.5\\%. (OMIM 207000). Isobutyric acid is slightly soluble in water but much more soluble in ethanol, ether and organic solvents. Isobutyric acid can affect people if breathed in and may be absorbed through the skin. Contact can irritate and burn the skin and eyes. Breathing Isobutyric acid can irritate the nose, throat and lungs causing coughing, wheezing and/or shortness of breath. Present in apple, morello cherry, guava fruit, wine grapes, pineapple, crispbread, other breads, cheeses, wines, scallop and several essential oils, e.g. Roman chamomile. Acid and simple esters used as flavouring agents KEIO_ID I012
N-NITROSOMETHYLETHYLAMINE
CONFIDENCE standard compound; EAWAG_UCHEM_ID 3449
Butyric acid
Butyric acid is a short-chain fatty acid (SCFA) formed in the mammalian colon by bacterial fermentation of carbohydrates (including dietary fibre). It is a straight-chain alkyl carboxylic acid that appears as an oily, colorless liquid with an unpleasant (rancid butter) odor. The name butyric acid comes from the Greek word for "butter", the substance in which it was first found. Triglycerides of butyric acid constitute 3‚Äì4\\% of butter. When butter goes rancid, butyric acid is liberated from the short-chain triglycerides via hydrolysis. Butyric acid is a widely distributed SCFA and is found in all organisms ranging from bacteria to plants to animals. It is present in animal fat and plant oils, bovine milk, breast milk, butter, parmesan cheese, body odor and vomit. While butyric acid has an unpleasant odor, it does have a pleasant buttery taste. As a result, butyric acid is used as a flavoring agent in food manufacturing. Low-molecular-weight esters of butyric acid, such as methyl butyrate, also have very pleasant aromas or tastes. As a result, several butyrate esters are used as food and perfume additives. Butyrate is naturally produced by fermentation processes performed by obligate anaerobic bacteria found in the mammalian gut. It is a metabolite of several bacterial genera including Anaerostipes, Coprococcus, Eubacterium, Faecalibacterium and Roseburia (PMID: 12324374; PMID: 27446020). Highly-fermentable fiber residues, such as those from resistant starch, oat bran, pectin, and guar can be transformed by colonic bacteria into butyrate. One study found that resistant starch consistently produces more butyrate than other types of dietary fibre (PMID: 14747692). The production of butyrate from fibres in ruminant animals such as cattle is responsible for the butyrate content of milk and butter. Butyrate has a number of important biological functions and binds to several specific receptors. In humans, butyric acid is one of two primary endogenous agonists of human hydroxycarboxylic acid receptor 2 (HCA2), a G protein-coupled receptor. Like other SCFAs, butyrate is also an agonist at the free fatty acid receptors FFAR2 and FFAR3, which function as nutrient sensors that facilitate the homeostatic control of energy balance. Butyrate is essential to host immune homeostasis (PMID: 25875123). Butyrates effects on the immune system are mediated through the inhibition of class I histone deacetylases (specifically, HDAC1, HDAC2, HDAC3, and HDAC8) and activation of its G-protein coupled receptor targets including HCA2, FFAR2 and FFAR3. Among the short-chain fatty acids, butyrate is the most potent promoter of intestinal regulatory T cells in vitro and the only SCFA that is an HCA2 ligand (PMID: 25741338). Butyrate has been shown to be a critical mediator of the colonic inflammatory response. It possesses both preventive and therapeutic potential to counteract inflammation-mediated ulcerative colitis and colorectal cancer. As a short-chain fatty acid, butyrate is metabolized by mitochondria as an energy source through fatty acid metabolism. In particular, it is an important energy source for cells lining the mammalian colon (colonocytes). Without butyrate, colon cells undergo autophagy (i.e., self-digestion) and die. Butyric acid, also known as butyrate or butanoic acid, is a member of the class of compounds known as straight chain fatty acids. Straight chain fatty acids are fatty acids with a straight aliphatic chain. Thus, butyric acid is considered to be a fatty acid lipid molecule. Butyric acid is soluble (in water) and a weakly acidic compound (based on its pKa). Butyric acid can be found in a number of food items such as cinnamon, pepper (c. baccatum), burdock, and mandarin orange (clementine, tangerine), which makes butyric acid a potential biomarker for the consumption of these food products. Butyric acid can be found primarily in most biofluids, including saliva, breast milk, feces, and cerebrospinal fluid (CSF), as well as throughout most human tissues. Butyric acid exists in all eukaryotes, ranging from yeast to humans. In humans, butyric acid is involved in a couple of metabolic pathways, which include butyrate metabolism and fatty acid biosynthesis. Moreover, butyric acid is found to be associated with aIDS. Butyric acid is a non-carcinogenic (not listed by IARC) potentially toxic compound. Butyric acid was first observed in impure form in 1814 by the French chemist Michel Eugène Chevreul. By 1818, he had purified it sufficiently to characterize it. However, Chevreul did not publish his early research on butyric acid; instead, he deposited his findings in manuscript form with the secretary of the Academy of Sciences in Paris, France. Henri Braconnot, a French chemist, was also researching the composition of butter and was publishing his findings, and this led to disputes about priority. As early as 1815, Chevreul claimed that he had found the substance responsible for the smell of butter. By 1817, he published some of his findings regarding the properties of butyric acid and named it. However, it was not until 1823 that he presented the properties of butyric acid in detail. The name of butyric acid comes from the Latin word for butter, butyrum (or buturum), the substance in which butyric acid was first found . If the compound has been ingested, rapid gastric lavage should be performed using 5\\% sodium bicarbonate. For skin contact, the skin should be washed with soap and water. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water. In serious cases, atropine and/or pralidoxime should be administered. Anti-cholinergic drugs work to counteract the effects of excess acetylcholine and reactivate AChE. Atropine can be used as an antidote in conjunction with pralidoxime or other pyridinium oximes (such as trimedoxime or obidoxime), though the use of -oximes has been found to be of no benefit, or possibly harmful, in at least two meta-analyses. Atropine is a muscarinic antagonist, and thus blocks the action of acetylcholine peripherally (T3DB). D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists KEIO_ID B006
1-Pentanol
1-Pentanol, also known as butylcarbinol or 1-pentyl alcohol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, 1-pentanol is considered to be a fatty alcohol lipid molecule. 1-Pentanol is an organic compound with the formula C5H12O. 1-Pentanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. All eight isomers of 1-Pentanol are known:; It is a colourless liquid of density 0.8247 g/cm3 (0 oC), boiling at 131.6 oC, slightly soluble in water, easily soluble in organic solvents. 1-Pentanol exists in all eukaryotes, ranging from yeast to humans. 1-Pentanol is a sweet, balsamic, and fusel tasting compound. 1-Pentanol can be found in a few different foods, such as black walnuts, common thymes, and tea and in a lower concentration in safflowers, highbush blueberries, and kohlrabis. 1-Pentanol has also been detected, but not quantified, in several different foods, such as corns, garden tomato (var.), allspices, cherry tomato, and evergreen blackberries. It possesses a characteristic strong smell and a sharp burning taste. The other amyl alcohols may be obtained synthetically. It is a solid that melts at 48 to 50 °C and boils at 112.3 °C. On passing its vapour through a red-hot tube, it decomposes with production of acetylene, ethylene, propylene, and other compounds. Of these, tertiary 1-Pentanol has been the most difficult to obtain, its synthesis having first been reported in 1891, by L. Tissier (Comptes Rendus, 1891, 112, p. 1065) by the reduction of a mixture of trimethyl acetic acid and trimethylacetyl chloride with sodium amalgam. It is oxidized by chromic acid to isovaleraldehyde, and it forms crystalline addition compounds with calcium chloride and tin(IV) chloride. When pure, it is nontoxic, while the impure product is toxic. Widely distributed in plant sources, e.g. peppermint oil, tomatoes, tea, potatoes. Flavouring ingredient
Acetoin
Acetoin, also known as dimethylketol or 2,3-butanolone, belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups. Thus, acetoin is considered to be an oxygenated hydrocarbon lipid molecule. Acetoin is used as an external energy store by a number of fermentive bacteria. Acetoin, along with diacetyl, is one of the compounds giving butter its characteristic flavor. Acetoin is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Acetoin is used as a food flavoring (in baked goods) and a fragrance. Acetoin is a sweet, buttery, and creamy tasting compound. Outside of the human body, Acetoin has been detected, but not quantified in several different foods, such as cocoa and cocoa products, evergreen blackberries, orange bell peppers, tortilla chips, and pomes. This could make acetoin a potential biomarker for the consumption of these foods. Constituent of beer, wine, fresh or cooked apple, fresh or cooked leak, corn, honey, cocoa, butter, cheeses, roasted coffee and other foodstuffs. Acetoin, with regard to humans, has been found to be associated with several diseases such as eosinophilic esophagitis and ulcerative colitis; acetoin has also been linked to the inborn metabolic disorder celiac disease. Acetoin is a colorless or pale yellow to green yellow liquid with a pleasant, buttery odor. It can be found in apples, butter, yogurt, asparagus, black currants, blackberry, wheat, broccoli, brussels sprouts, cantaloupe. Constituent of beer, wine, fresh or cooked apple, fresh or cooked leak, corn, honey, cocoa, butter, cheeses, roasted coffee and other foodstuffs. Flavouring ingredient. [DFC]
Isopentanol
Isopentanol, also known as isoamyl alcohol or 3-methylbutanol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, isopentanol is considered to be a fatty alcohol lipid molecule. Isopentanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Isopentanol exists in all eukaryotes, ranging from yeast to humans. Isopentanol is an alcoholic, banana, and burnt tasting compound. Isopentanol is found, on average, in the highest concentration within milk (cow). Isopentanol has also been detected, but not quantified, in several different foods, such as chinese cinnamons, grapefruits, walnuts, wild leeks, and spearmints. This could make isopentanol a potential biomarker for the consumption of these foods. Isopentanol is one of several isomers of amyl alcohol. Isopentanol is the major higher chain alcohol in alcoholic beverages and is present in cider, mead, beer, wine, and spirits to varying degrees, being obtained by the fermentation of starches. Isopentanol, with regard to humans, has been found to be associated with the diseases such as ulcerative colitis; isopentanol has also been linked to the inborn metabolic disorder celiac disease. Isopentanol is a metabolite found in Escherichia (PMID:18676713). Isopentyl alcohol is one of several isomers of amyl alcohol. It is a by-product of gut microbial fermentation (PMID: 17452087). It can be produced by 3-methylbutanal reductase (EC 1.1.1.265) from 3 methylbutanal. Isopentyl alcohol is the major higher chain alcohol in alcoholic beverages and is present in cider, mead, beer, wine, and spirits to varying degrees, being obtained by the fermentation of starches. Isopentanol has been shown to induce expression of CYP3A and CYP2E1 in human liver (PMID: 7574728). Isopentyl alcohol can also be found in many foods, some of which are chinese cabbage, white cabbage, elliotts blueberry, and pasta. It can be used as a flavouring agent.
Ethyl acetate
Ethyl acetate, also known as 1-acetoxyethane or acetic ester, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Ethyl acetate exists in all eukaryotes, ranging from yeast to humans. Ethyl acetate is a sweet, anise, and balsam tasting compound. Ethyl acetate is found, on average, in the highest concentration within a few different foods, such as milk (cow), pineapples, and sweet oranges and in a lower concentration in safflowers. Ethyl acetate has also been detected, but not quantified, in several different foods, such as alcoholic beverages, oxheart cabbages, agaves, chervils, ryes, and peach. It is used in artificial fruit essences. In the field of entomology, ethyl acetate is an effective asphyxiant for use in insect collecting and study. Because it is not hygroscopic, ethyl acetate also keeps the insect soft enough to allow proper mounting suitable for a collection. In a killing jar charged with ethyl acetate, the vapors will kill the collected (usually adult) insect quickly without destroying it. In organic and in natural products chemistry ethyl acetate is often used as a solvent for reactions or extractions. Ethyl acetate is a potentially toxic compound. Ethyl acetate, with regard to humans, has been found to be associated with several diseases such as perillyl alcohol administration for cancer treatment, crohns disease, nonalcoholic fatty liver disease, and pervasive developmental disorder not otherwise specified; ethyl acetate has also been linked to the inborn metabolic disorder celiac disease. Found in cereal crops, radishes, fruit juices, beer, wine, spirits etc. and produced by Anthemis nobilis (Roman chamomile) and Rubus subspecies It is used in artificial fruit essences. It is used as a solvent in the manufacture of modified hop extract and decaffeinated tea or coffeeand is also used for colour and inks used to mark fruit or vegetables
Methyl-tert-butyl ether
Methyl-tert-butyl ether, also known as tert-butyl methyl ether, methyl t-butyl ether or MTBE, is classified as a member of the dialkyl ethers. Dialkyl ethers are organic compounds containing the dialkyl ether functional group, with the formula ROR, where R and R are alkyl groups. Methyl-tert-butyl ether is considered to be soluble (in water) and basic. It is used as a gasoline additive. Exposure may occur by breathing air contaminated with auto exhaust or gasoline fumes while refueling autos. Respiratory irritation, dizziness, and disorientation have been reported by some motorists and occupationally exposed workers. Acute (short-term) exposure of humans to methyl tert-butyl ether also has occurred during its use as a medical treatment to dissolve cholesterol gallstones. Chronic (long-term) inhalation exposure to methyl-tert-butyl ether has resulted in central nervous system (CNS) effects, respiratory irritation, liver and kidney effects, and decreased body weight gain in animals. United States Environmental Protection Agency has not classified methyl-tert-butyl ether with respect to potential carcinogenicity. (ChemoSummarizer) D004785 - Environmental Pollutants > D000393 - Air Pollutants D009676 - Noxae > D002273 - Carcinogens
Dimethylurea
Dimethylurea (DMU) (IUPAC systematic name: 1,3-Dimethylurea ) is a urea derivative and used as an intermediate in organic synthesis. It is a colorless crystalline powder with little toxicity.
2-hydroxy-2-methylpropanal
A hydroxyaldehyde that is isobutyraldehyde carrying a single hydroxy substituent at position 2.
2-Methyl-2-butanol
2-Methyl-2-butanol, also known as t-amyl alcohol (TAA) or amylene hydrate, belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H). 2-Methyl-2-butanol is a pungent tasting compound. 2-methyl-2-butanol has been detected, but not quantified, in several different foods, such as red bell peppers, pepper (c. annuum), fruits, yellow bell peppers, and orange bell peppers. This could make 2-methyl-2-butanol a potential biomarker for the consumption of these foods. In 1930s TAA was mainly used as a solvent for tribromoethanol (TBE), forming Avertin at a 0.5:1 volume ratio of TAA to TBE. When ingested, the effects of TAA may begin in about 30 minutes and can last up to 2 days. The oral LD50 in rats is 1 g/kg. Isolated from strawberry aroma. 2-Methyl-2-butanol is found in many foods, some of which are red bell pepper, fruits, yellow bell pepper, and orange bell pepper.
(R)-Acetoin
Constituent of butter and produced by many microorganisms [DFC] Acetoin is a colorless or pale yellow to green yellow liquid with a pleasant, buttery odor. Acetoin is used as an external energy store by a number of fermentive bacteria. Acetoin, along with diacetyl, is one of the compounds giving butter its characteristic flavor. Acetoin is used as a food flavoring (in baked goods) and a fragrance. It can be found in apples, butter, yogurt, asparagus, black currants, blackberry, wheat, broccoli, brussels sprouts, cantaloupe. [Wikipedia]. Constituent of butter and produced by many microorganisms [DFC]
1-Hydroxy-2-butanone
1-Hydroxy-2-butanone is a natural compound isolated from Bomboo Juice with antitubercular activity[1]. 1-Hydroxy-2-butanone is a natural compound isolated from Bomboo Juice with antitubercular activity[1].
3-(Methylthio)-1-propene
3-(Methylthio)-1-propene is found in garden onion. 3-(Methylthio)-1-propene is a constituent of garlic volatiles. It is a potential nutraceutical. It can also be found in Williopsis (PMID: 22370952). Constituent of garlic volatiles. Potential nutriceutical. 3-(Methylthio)-1-propene is found in many foods, some of which are onion-family vegetables, soft-necked garlic, ginger, and garden onion. 3-(Methylthio)-1-propene is an organic sulfide. Allyl methyl sulfide is a natural product found in Allium chinense, Dactylanthus taylorii, and other organisms with data available. Allyl methyl sulfide is a bioactive organosulfur compound found in garlic. Allyl methyl sulfide exhibits antibacterial, antioxidant and anticancer properties[1]. Allyl methyl sulfide is a bioactive organosulfur compound found in garlic. Allyl methyl sulfide exhibits antibacterial, antioxidant and anticancer properties[1].
(S)-2-Methyl-1-butanol
(S)-2-Methyl-1-butanol, also known as sec-butylcarbinol or 2-methyl butanol-1, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). (S)-2-Methyl-1-butanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, (S)-2-methyl-1-butanol is considered to be a fatty alcohol lipid molecule. (S)-2-Methyl-1-butanol exists in all eukaryotes, ranging from yeast to humans. (S)-2-Methyl-1-butanol is a malt tasting compound. (S)-2-Methyl-1-butanol is found, on average, in the highest concentration within milk (cow) and it has also been detected, but not quantified, in several different foods, such as red raspberries, nectarines, carobs, wild leeks, and black-eyed pea. This could make (S)-2-methyl-1-butanol a potential biomarker for the consumption of these foods. Isolated from grapes, apples, tomatoes etc. (S)-2-Methyl-1-butanol is found in many foods, some of which are carrot, shallot, rose hip, and muskmelon.
2-Pentanol
2-Pentanol, also known as 1-methylbutanol or 2-hydroxypentane, belongs to the class of organic compounds known as secondary alcohols. A secondary alcohol that is pentane substituted at position 2 by a hydroxy group. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R) (R,R=alkyl, aryl). 2-Pentanol has been detected, but not quantified, in a few different foods, such as alcoholic beverages, fruits, and milk and milk products. Present in many foodstuffs, e.g. fruits, alcoholic beverages and cheeses. xi-2-Pentanol is found in alcoholic beverages, milk and milk products, and fruits.
Methyl propionate
Methyl propionate is a flavouring ingredient. It belongs to the family of carboxylic acid esters. These are carboxylic acid derivatives in which the carbo atom from the carbonyl group is attached to an alkyl or oaryl moiety through an oxygen atom (forming an ester group). Flavouring ingredient
3-Methyl-2-butanol
3-Methyl-2-butanol, also known as (CH3)2CHCH(OH)CH3 or 1,2-dimethylpropanol, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R) (R,R=alkyl, aryl). 3-Methyl-2-butanol (IUPAC name, commonly called sec-isoamyl alcohol) is an organic chemical compound. 3-Methyl-2-butanol is a fruity tasting compound. 3-methyl-2-butanol has been detected, but not quantified, in several different foods, such as alcoholic beverages, citrus, fruits, and pomes. 3-Methyl-2-butanol is a flavouring ingredient. It is found in apple, cider, grape, honey, wine, orange juice and strawberry.
1-Hydroxy-2-butanone
1-Hydroxy-2-butanone is found in coffee and coffee products. 1-Hydroxy-2-butanone is a constituent of coffee and various edible mushrooms. 1-Hydroxy-2-butanone is a flavouring ingredient Constituent of coffee and various edible mushrooms. Flavouring ingredient. 1-Hydroxy-2-butanone is found in mushrooms and coffee and coffee products. 1-Hydroxy-2-butanone is a natural compound isolated from Bomboo Juice with antitubercular activity[1]. 1-Hydroxy-2-butanone is a natural compound isolated from Bomboo Juice with antitubercular activity[1].
cis-2,3-Dimethylthiirane
cis-2,3-Dimethylthiirane is a component of food flavours. Component of food flavours
Propyl formate
Propyl formate is found in apple. Propyl formate is a flavouring ingredient. Flavouring ingredient. Propyl formate is found in pineapple and apple.
Isopropyl formate
Constituent of coffee, plum brandy, various mushrooms and dwarf quince (Chaenomeles japonica). Isopropyl formate is found in many foods, some of which are fruits, alcoholic beverages, mushrooms, and coffee and coffee products. Isopropyl formate is found in alcoholic beverages. Isopropyl formate is a constituent of coffee, plum brandy, various mushrooms and dwarf quince (Chaenomeles japonica).
(1E)-1-(methylthio)prop-1-ene
1-Propene, 1-(methylthio)-, (E)- belongs to the family of Thioethers. These are compounds containing the ester derivative of thiocarboxylic acid,with the general structure R-S-R (R,R=alkyl,aryl)
(Z)-1-(Methylthio)-1-propene
(Z)-1-(Methylthio)-1-propene belongs to the class of organic compounds known as thioethers. These are compounds containing the ester derivative of thiocarboxylic acid,with the general structure R-S-R (R,R=alkyl,aryl).
3-pentanol
3-Pentanol, also known as (C2H5)2choh or 3-pentyl alcohol, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R) (R, R=alkyl, aryl). 3-Pentanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Pentanol is a sweet, fruit, and herbal tasting compound. 3-Pentanol has been detected, but not quantified in, prickly pears. This could make 3-pentanol a potential biomarker for the consumption of these foods. 3-Pentanol is one of eight isomers of amyl alcohol. An amyl alcohol is any of 8 alcohols with the formula C5H12O. A mixture of amyl alcohols (also called amyl alcohol) can be obtained from fusel alcohol. Amyl alcohol is used as a solvent and in esterfication, by which is produced amyl acetate and other important products. The name amyl alcohol without further specification applies to the normal (straight-chain) form, 1-pentanol. Flavouring compound [Flavornet] 3-Pentanol is an active organic compound produced by plants and is a component of emitted insect sex pheromones. 3-pentanol elicits plant immunity against microbial pathogens and an insect pest in crop plants[1]. 3-Pentanol is an active organic compound produced by plants and is a component of emitted insect sex pheromones. 3-pentanol elicits plant immunity against microbial pathogens and an insect pest in crop plants[1].
3-PENTANOL
3-Pentanol is an active organic compound produced by plants and is a component of emitted insect sex pheromones. 3-pentanol elicits plant immunity against microbial pathogens and an insect pest in crop plants[1]. 3-Pentanol is an active organic compound produced by plants and is a component of emitted insect sex pheromones. 3-pentanol elicits plant immunity against microbial pathogens and an insect pest in crop plants[1].
butyric acid
A straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group. D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists
ISOBUTYRIC ACID
A branched fatty acid comprising propanoic acid carrying a methyl branch at C-2.
2-Methylbutan-1-ol
A primary alcohol that is isopentane substituted by a hydroxy group at position 1. (s)-2-methyl-1-butanol, also known as active amyl alcohol or 2-methylbutyl alcohol, is a member of the class of compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, (s)-2-methyl-1-butanol is considered to be a fatty alcohol lipid molecule (s)-2-methyl-1-butanol is soluble (in water) and an extremely weak acidic compound (based on its pKa). (s)-2-methyl-1-butanol can be synthesized from isopentane (s)-2-methyl-1-butanol can also be synthesized into 2-methylbutyl acetate and 2-methylbutyl decanoate (s)-2-methyl-1-butanol is a malt tasting compound and can be found in a number of food items such as turmeric, salmonberry, garden cress, and horseradish tree, which makes (s)-2-methyl-1-butanol a potential biomarker for the consumption of these food products (s)-2-methyl-1-butanol can be found primarily in feces (s)-2-methyl-1-butanol exists in all eukaryotes, ranging from yeast to humans.
2-Oxobutanol
1-Hydroxy-2-butanone is a natural compound isolated from Bomboo Juice with antitubercular activity[1]. 1-Hydroxy-2-butanone is a natural compound isolated from Bomboo Juice with antitubercular activity[1].
CH3SCH2CH=CH2
Allyl methyl sulfide is a bioactive organosulfur compound found in garlic. Allyl methyl sulfide exhibits antibacterial, antioxidant and anticancer properties[1]. Allyl methyl sulfide is a bioactive organosulfur compound found in garlic. Allyl methyl sulfide exhibits antibacterial, antioxidant and anticancer properties[1].
UNII:93FF0F303R
A secondary alcohol that is 2-butanol carrying an additional methyl substituent at position 3.
Nitrosoguanidine
D009676 - Noxae > D009153 - Mutagens > D009604 - Nitrosoguanidines
10152-76-8
Allyl methyl sulfide is a bioactive organosulfur compound found in garlic. Allyl methyl sulfide exhibits antibacterial, antioxidant and anticancer properties[1]. Allyl methyl sulfide is a bioactive organosulfur compound found in garlic. Allyl methyl sulfide exhibits antibacterial, antioxidant and anticancer properties[1].
AI3-24335
3-Pentanol is an active organic compound produced by plants and is a component of emitted insect sex pheromones. 3-pentanol elicits plant immunity against microbial pathogens and an insect pest in crop plants[1]. 3-Pentanol is an active organic compound produced by plants and is a component of emitted insect sex pheromones. 3-pentanol elicits plant immunity against microbial pathogens and an insect pest in crop plants[1].
4-Ammoniobutanal
An ammonium ion that is the conjugate acid of 4-aminobutanal; major species at pH 7.3.
Ethylacetimidate
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D007096 - Imidoesters
Sarcosinate
An alpha-amino-acid anion that is the conjugate base of sarcosine, arising from deprotonation of the carboxy group.
Methyl tert-butyl ether
An ether having methyl and tert-butyl as the two alkyl components. D004785 - Environmental Pollutants > D000393 - Air Pollutants D009676 - Noxae > D002273 - Carcinogens
Pentan-3-ol
A secondary alcohol that is pentane substituted by a hydroxy group at position 3. It is produced by plants and is a component of emitted insect sex pheromones.
Pentan-2-ol
A secondary alcohol that is pentane substituted by a hydroxy group at position 2.
Pentan-1-ol
A short-chain primary fatty alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia.
3-hydroxybutanone
{"Ingredient_id": "HBIN008703","Ingredient_name": "3-hydroxybutanone","Alias": "NA","Ingredient_formula": "C4H8O2","Ingredient_Smile": "CC(C(=O)C)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "23333","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
