Exact Mass: 172.14632200000003
Exact Mass Matches: 172.14632200000003
Found 500 metabolites which its exact mass value is equals to given mass value 172.14632200000003,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Caprate (10:0)
Capric acid, also known as decanoic acid is a C10 saturated fatty acid. It is a member of the series of fatty acids found in oils and animal fats. The names of caproic, caprylic, and capric acids are all derived from the word caper (Latin for goat). These fatty acids are light yellowish transparent oily liquids with a sweaty, unpleasant aroma that is reminiscent of goats. Capric acid is used in the manufacture of esters for artificial fruit flavors and perfumes. It is also used as an intermediate in chemical syntheses. Capric acid is used in organic synthesis and industrially in the manufacture of perfumes, lubricants, greases, rubber, dyes, plastics, food additives and pharmaceuticals. Capric acid occurs naturally in coconut oil (about 10\\\\\\%) and palm kernel oil (about 4\\\\\\%), otherwise it is uncommon in typical seed oils. It is found in the milk of various mammals and to a lesser extent in other animal fats. Capric acid, caproic acid (a C6:0 fatty acid) and caprylic acid (a C8:0 fatty acid) account for about 15\\\\\\% of the fatty acids in goat milk fat (PMID 16747831). Capric acid may be responsible for the mitochondrial proliferation associated with the ketogenic diet, which may occur via PPARgamma receptor agonism and the targeting of genes involved in mitochondrial biogenesis (PMIDL 24383952). Widespread in plant oils and as glycerides in seed oilsand is also present in apple, apricot, banana, morello cherry, citrus fruits, cheese, butter, white wine, Japanese whiskey, peated malt, wort and scallops. It is used as a defoamer, lubricant and citrus fruit coating. Salts (Na, K, Mg, Ca, Al) used as binders, emulsifiers and anticaking agents in food manuf. Decanoic acid is found in many foods, some of which are radish (variety), meatball, phyllo dough, and american shad. Decanoic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=334-48-5 (retrieved 2024-06-29) (CAS RN: 334-48-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3].
9-Oxo-nonanoic acid
9-oxo-nonanoic acid, also known as 8-Formyloctanoic acid or 9-Ketononanoate, is classified as a member of the medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 9-oxo-nonanoic acid is considered to be a slightly soluble (in water) and a weak acidic compound. 9-oxo-nonanoic acid can be synthesized from nonanoic acid. 9-oxo-nonanoic acid can be synthesized into 1-hexadecanoyl-2-(9-oxononanoyl)-sn-glycero-3-phosphocholine. 9-oxo-nonanoic acid is a fatty acid lipid molecule. 9-oxo-nonanoic acid can be found in humans.
Ethyl octanoate
Ethyl octanoate is a fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and an octanoate ester. Ethyl octanoate is found in alcoholic beverages. Ethyl octanoate is used in many fruit flavourings. Ethyl octanoate is a constituent of plant oils. Also present in Swiss cheese, Camembert cheese, wheat bread, port wine, plum brandy, sparkling wine, apple, apricot, banana, cherry, orange, grapefruit, plum and other fruits. It is used in many fruit flavourings. Constituent of plant oilsand is) also present in Swiss cheese, Camembert cheese, wheat bread, port wine, plum brandy, sparkling wine, apple, apricot, banana, cherry, orange, grapefruit, plum and other fruits. Ethyl octanoate is found in many foods, some of which are milk and milk products, guava, cereals and cereal products, and pepper (c. frutescens).
p-Menthane-3,8-diol
p-Menthane-3,8-diol is found in fruits. p-Menthane-3,8-diol is a constituent of the roots of Litsea cubeba (mountain pepper).p-Menthane-3,8-diol, also known as para-menthane-3,8-diol and PMD, is an active ingredient used in insect repellents. It smells similar to menthol and acts as a coolant. PMD is found in the oil within leaves of the Eucalyptus citriodora tree. This tree is native to Australia, but is now cultivated in many warm places around the world. This oil, when refined for use in insect repellents, is known as Oil of Lemon Eucalyptus or, more commonly, Citriodiol. Typically, Citriodiol contains 64\\% PMD (a mixture of the cis and trans isomers of p-menthane-3,8-diol). Citriodiol has been notified under the European Biocidal Products Directive (BPD) 98/8/EC and is currently proceeding through the registration process with the Heath and Safety Executive in the UK. It is the only natural ingredient that can now be used as an insect repellent D019141 - Respiratory System Agents > D005100 - Expectorants Constituent of the roots of Litsea cubeba (mountain pepper)
Isopentyl isopentanoate
Isopentyl isopentanoate, also known as iso-amyl isovalerate or 3-methylbutyl isovalerate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isopentyl isopentanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Constituent of banana fruit and tomatoes and alcoholic beverages e.g. cognac, cider. Flavouring agent. Isopentyl isopentanoate is found in many foods, some of which are spearmint, orange mint, garden tomato, and alcoholic beverages.
9-Oxononanoic acid
A medium-chain oxo-fatty acid that is the 9-oxo derivative of nonanoic acid.
trans-p-Menthane-1,8-diol
Cis-p-menthane-1,8-diol, also known as terpin, titanium (+4) salt or terpin hydrate, is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Cis-p-menthane-1,8-diol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Cis-p-menthane-1,8-diol is a bitter tasting compound found in herbs and spices, which makes cis-p-menthane-1,8-diol a potential biomarker for the consumption of this food product. Cis-p-menthane-1,8-diol exists in all eukaryotes, ranging from yeast to humans. Terpin is a p-menthane monoterpenoid. Terpin is a natural product found in Vitis vinifera with data available. Terpin is a metabolite found in or produced by Saccharomyces cerevisiae. cis-p-Menthane-1,8-diol is found in herbs and spices. cis-p-Menthane-1,8-diol is isolated from fruits of California peppertree (Schinus molle D019141 - Respiratory System Agents > D005100 - Expectorants
2-Undecanol
(S)-2-Undecanol, also known as 2-hendecanol or 2-hydroxyundecane, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (S)-2-undecanol is considered to be a fatty alcohol lipid molecule (S)-2-Undecanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Undecan-2-ol is a secondary alcohol that is undecane substituted by a hydroxy group at position 2. It has a role as a plant metabolite, a flavouring agent, a volatile oil component, a pheromone and an animal metabolite. It is an undecanol and a secondary alcohol. 2-Undecanol is a natural product found in Zanthoxylum kauaense, Zingiber mioga, and other organisms with data available. A secondary alcohol that is undecane substituted by a hydroxy group at position 2. 2-Undecanol (Undecan-2-ol) is a male specific volatile identified from the sap beetle Lobiopa insularis. 2-undecanol is a flower emitted volatile, used by various species of Hymenoptera as a pheromone component[1]. 2-Undecanol (Undecan-2-ol) is a male specific volatile identified from the sap beetle Lobiopa insularis. 2-undecanol is a flower emitted volatile, used by various species of Hymenoptera as a pheromone component[1].
1-Undecanol
1-undecanol appears as a water-white liquid with a mild odor. Flash point 250 °F. Slightly soluble in water. Considered a marine pollutant by DOT. Immediate steps should be taken to limit its spread to the environment. As a liquid it can easily penetrate the soil and contaminate groundwater or streams. Mildly irritating to both the eyes and skin. Undecan-1-ol is a primary alcohol that is undecane substituted by a hydroxy group at position 1. It has a role as a plant metabolite and a flavouring agent. It is a primary alcohol and an undecanol. 1-Undecanol is a natural product found in Mikania cordifolia, Pectis elongata var. floribunda, and other organisms with data available. Undecanol is a metabolite found in or produced by Saccharomyces cerevisiae. 1-Undecanol, also known as N-undecyl alcohol or undecan-1-ol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 1-undecanol is considered to be a fatty alcohol lipid molecule. 1-Undecanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Isolated from hop oil (Humulus lupulus). Found in butter, boiled eggs, cooked pork, oystersand is also in many fruits, eg. apple, banana, sour cherry. Flavouring agent. 1-Undecanol produced from 2-tridecanol by the organism[1]. 1-Undecanol produced from 2-tridecanol by the organism[1].
4-Ethyloctanoic acid
xi-4-Ethyloctanoic acid is found in animal foods. xi-4-Ethyloctanoic acid is present in raw and cooked goat meat, mutton and goat/sheep cheese. xi-4-Ethyloctanoic acid is a food flavourant. 4-Ethyloctanoic acid is a medium-chain fatty acid. It is used as a food additive
4-Hydroperoxy-2-nonenal
This compound belongs to the family of Medium-chain Aldehydes. These are An aldehyde with a chain length containing between 6 and 12 carbon atoms.
2-Methylbutyl 2-methylbutanoate
2-Methylbutyl 2-methylbutanoate is found in fats and oils. 2-Methylbutyl 2-methylbutanoate is a flavouring ingredient. 2-Methylbutyl 2-methylbutanoate is present in essential oil of hops (Humulus lupulus) and odorous component of grapes Vaccinium vitis-idaea. 2-Methylbutyl 2-methylbutanoate is a flavouring ingredient. It is found in essential oil of hops (Humulus lupulus) and odorous component of grapes Vaccinium vitis-idaea.
(±)-3-Octyl acetate
Flavouring ingredient. (±)-3-Octyl acetate is found in orange mint. (±)-3-Octyl acetate is a flavouring ingredient.
1,2-Dihydro-1,1,6-trimethylnaphthalene
1,2-Dihydro-1,1,6-trimethylnaphthalene is found in alcoholic beverages. 1,2-Dihydro-1,1,6-trimethylnaphthalene is isolated from strawberry oil, peaches, tobacco and wines. 1,2-Dihydro-1,1,6-trimethylnaphthalene is a component of wine off-flavour on ageing. Isolated from strawberry oil, peaches, tobacco and wines. Component of wine off-flavour on ageing. 1,2-Dihydro-1,1,6-trimethylnaphthalene is found in alcoholic beverages and fruits.
2-Methylpropyl hexanoate
2-Methylpropyl hexanoate is found in pepper (spice). 2-Methylpropyl hexanoate is used in imitation pineapple flavourin It is used in imitation pineapple flavouring. 2-Methylpropyl hexanoate is found in pepper (spice).
(1R,2S,3S,4R)-p-Menthane-2,3-diol
(1R,2S,3S,4R)-p-Menthane-2,3-diol is found in herbs and spices. (1R,2S,3S,4R)-p-Menthane-2,3-diol is isolated from peppermint oi Isolated from peppermint oil. (1R,2S,3S,4R)-p-Menthane-2,3-diol is found in herbs and spices.
(Z)-1-(1-Ethoxyethoxy)-3-hexene
(Z)-1-(1-Ethoxyethoxy)-3-hexene is found in fruits. (Z)-1-(1-Ethoxyethoxy)-3-hexene is a constituent of the volatile components of strawberries and victoria plums. (Z)-1-(1-Ethoxyethoxy)-3-hexene is a flavouring ingredient. Constituent of the volatile components of strawberries and victoria plums. Flavouring ingredient. (Z)-1-(1-Ethoxyethoxy)-3-hexene is found in fruits.
7-Hydroxy-3,7-dimethyloctanal
(±)-7-Hydroxy-3,7-dimethyloctanal is a flavouring ingredient. Occurs in essential oils
Hexyl butyrate
Occurs in many fruits. Hexyl butyrate is found in many foods, some of which are roman camomile, passion fruit, apple, and tea. Hexyl butyrate is found in apple. Hexyl butyrate occurs in many fruits.
(1S,3R,4R)-p-Menthane-1,3-diol
(1S,3R,4R)-p-Menthane-1,3-diol is found in herbs and spices. (1S,3R,4R)-p-Menthane-1,3-diol is isolated from peppermint oil. Isolated from peppermint oil. (1S,3R,4R)-p-Menthane-1,3-diol is found in herbs and spices.
3-Methylbutyl pentanoate
3-Methylbutyl pentanoate is found in various fruits and cider. Found in various fruits and cider
Butyl hexanoate
Present in fruits and berries, e.g. apricot, banana, orange, wine grapes, papaya etcand is) also present in beer, apple brandy and plum wine. It is used in fruit flavourings. Butyl hexanoate is found in many foods, some of which are fruits, pomes, alcoholic beverages, and citrus. Butyl hexanoate is found in alcoholic beverages. Butyl hexanoate is present in fruits and berries, e.g. apricot, banana, orange, wine grapes, papaya etc. Also present in beer, apple brandy and plum wine. Butyl hexanoate is used in fruit flavourings.
Hexyl 2-methylpropanoate
Hexyl 2-methylpropanoate is a flavouring ingredient. Flavouring ingredient
2,6-Dimethyl-7-octene-2,6-diol
2,6-Dimethyl-7-octene-2,6-diol is found in alcoholic beverages. 2,6-Dimethyl-7-octene-2,6-diol is a constituent of the wine grape (Vitis vinifera). Constituent of the wine grape (Vitis vinifera). 2,6-Dimethyl-7-octene-2,6-diol is found in alcoholic beverages and fruits.
Pentyl 3-methylbutanoate
Pentyl 3-methylbutanoate is used in food flavourin It is used in food flavouring.
Propyl heptanoate
Propyl heptanoate is used in imitation brandy flavourin It is used in imitation brandy flavouring.
2-Methylpropyl 3-hydroxy-2-methylidenebutanoate
2-Methylpropyl 3-hydroxy-2-methylidenebutanoate is found in herbs and spices. 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate is a constituent of the oil of Anthemis nobilis (Roman chamomile). Constituent of the oil of Anthemis nobilis (Roman chamomile). 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate is found in herbs and spices.
Butyl 3-hydroxy-2-methylidenebutanoate
Butyl 3-hydroxy-2-methylidenebutanoate is found in herbs and spices. Butyl 3-hydroxy-2-methylidenebutanoate is a constituent of the oil of Anthemis nobilis (Roman chamomile). Constituent of the oil of Anthemis nobilis (Roman chamomile). Butyl 3-hydroxy-2-methylidenebutanoate is found in herbs and spices.
Octyl acetate
Octyl acetate is found in alcoholic beverages. Octyl acetate is present in citrus peel oils, wheat bread, cheddar cheese, wines, banana, sour cherry and other foodstuffs. Octyl acetate is a flavour ingredient Octyl acetate, or octyl ethanoate, is an ester that is formed from octanol (octyl alcohol) and acetic acid. It is the basis for artificial orange flavoring. Present in citrus peel oils, wheat bread, cheddar cheese, wines, banana, sour cherry and other foodstuffs. Flavour ingredient Octyl acetate is one of major components of essential oils in the vittae, or oil tubes, of the wild parsnip (Pastinaca sativa). Octyl acetate has antioxidant activity[1]. Octyl acetate is one of major components of essential oils in the vittae, or oil tubes, of the wild parsnip (Pastinaca sativa). Octyl acetate has antioxidant activity[1].
3-Methylbutyl 2-methylbutanoate
3-Methylbutyl 2-methylbutanoate is found in alcoholic beverages. 3-Methylbutyl 2-methylbutanoate is a flavouring ingredient. 3-Methylbutyl 2-methylbutanoate is present in apple, strawberry, banana, cognac, cider, sherry, red wine, Roman chamomile oil, Scotch spearmint oil and sea buckthorn. 3-Methylbutyl 2-methylbutanoate is a flavouring ingredient. It is found in apple, strawberry, banana, cognac, cider, sherry, red wine, Roman chamomile oil, Scotch spearmint oil and sea buckthorn.
Methyl nonanoate
Methyl nonanoate, also known as methyl pelargonate or 1-nonanecarboxylate, belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR, where R=fatty aliphatic tail or organyl group and R=methyl group. Methyl nonanoate can be obtained from the formal condensation of methanol and nonanoic acid. It is a colourless, oily liquid with a fruity, tropical or pear-like odour, used in perfumes and flavours. It has a waxy, wine-like, green celery flavour. Methyl nonanoate is a very hydrophobic molecule, with a high boiling point of 213 oC. It is practically insoluble in water with a measured water solubility of just 22.5 mgl/L. Outside the human body, methyl nonanoate is found in a number of foods including apples, bananas, blackberries, butter, blue cheese, grapes, hop oil, pineapples, baked potatoes, star fruit, strawberries, tobacco, vanilla and white wine. Methyl nonanoate exhibits nematicidal activity against root-knot and soybean cyst nematodes and was found to be toxic to nematodes at concentrations as low as 0.2 uL a.i./litre (PMID: 19274268). Flavouring ingredient. Isolated from cloves, hops, hyssop oil, vanilla and some wines. Methyl nonanoate is found in many foods, some of which are cereals and cereal products, fruits, herbs and spices, and alcoholic beverages.
1,1-Diethoxy-2-hexene
1,1-Diethoxy-2-hexene is a flavouring ingredient. [CCD Flavouring ingredient. [CCD]
Isooctyl acetate
Isooctyl acetate is found in fruits. Fruit food flavouring. Trace component of pummelo (Citrus grandis) oil and cheese arom
Acetaldehyde 1,3-octanediol acetal
Acetaldehyde 1,3-octanediol acetal is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
2,4-Dimethyl-4-nonanol
2,4-Dimethyl-4-nonanol is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Ethyl 2-ethylhexanoate
Ethyl 2-ethylhexanoate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") It is used as a food additive .
Heptanal propyleneglycol acetal
Heptanal propyleneglycol acetal is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Hexanal butane-2,3-diol acetal
Hexanal butane-2,3-diol acetal is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
4-Methylnonanoic acid
(±)-4-Methylnonanoic acid is found in cooked meats; flavouring ingredien Found in cooked meats; flavouring ingredient
Tetrahydrofurfuryl butyrate
Tetrahydrofurfuryl butyrate is a flavouring agent with heavy sweet odour resembling apricot/pineappl Flavouring agent with heavy sweet odour resembling apricot/pineapple
cis-3-Hexenyl lactate
cis-3-Hexenyl lactate is found in alcoholic beverages. cis-3-Hexenyl lactate is found in cognac. cis-3-Hexenyl lactate is a flavouring ingredient. Found in cognac. Flavouring ingredient
3-Methylbutyl 3-oxobutanoate
3-Methylbutyl 3-oxobutanoate is a flavouring ingredient. Flavouring ingredient
2-Methylbutyl 3-methylbutanoate
2-Methylbutyl 3-methylbutanoate is found in spearmint. 2-Methylbutyl 3-methylbutanoate is a flavouring ingredient. Flavouring ingredient. 2-Methylbutyl 3-methylbutanoate is found in spearmint.
Butyl levulinate
Butyl levulinate is a flavouring agent. Flavouring agent
5-Pentyl-1,4-dioxan-2-one
5-Pentyl-1,4-dioxan-2-one belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. 5-Pentyl-1,4-dioxan-2-one is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 5-Pentyl-1,4-dioxan-2-one, along with 6-pentyl-1,4-dioxan-2-one, are mixed isomers used in food flavouring (FEMA 2076; CAS 65504-96-3). Both have a fruity-winey, somewhat ethereal odour.
6-Pentyl-1,4-dioxan-2-one
6-Pentyl-1,4-dioxan-2-one belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4. 6-Pentyl-1,4-dioxan-2-one is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 6-Pentyl-1,4-dioxan-2-one, along with 5-pentyl-1,4-dioxan-2-one, are mixed isomers used in food flavouring (FEMA 2076; CAS 65504-96-3). Both have a fruity-winey, somewhat ethereal odour.
(2S)-2-Ethylhexyl acetate
(2S)-2-Ethylhexyl acetate belongs to the class of organic compounds known as acetate salts. These are organic compounds containing acetic acid as its acid component.
1-Methylethyl heptanoic acid
1-methylethyl heptanoic acid is classified as a member of the fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 1-methylethyl heptanoic acid is considered to be a practically insoluble (in water) and an extremely weak basic compound. 1-methylethyl heptanoic acid can be found in feces.
Cyclen
Cyclen is the aza analogue of crown ether, used as a precursor for MRI contrast agents, and is an intermediate for the preparation of effective macrocyclic chelates[1].
4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl
COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D020011 - Protective Agents > D011837 - Radiation-Protective Agents C26170 - Protective Agent > C797 - Radioprotective Agent D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
p-Menthan-trans-2,5-diol
P-menthan-trans-2,5-diol is soluble (in water) and a very weakly acidic compound (based on its pKa). P-menthan-trans-2,5-diol can be found in cornmint, which makes P-menthan-trans-2,5-diol a potential biomarker for the consumption of this food product.
Neodecanoic acid
Neodecanoic acid, also known as neodecanoate, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Neodecanoic acid is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Neodecanoic acid can be found in garden onion, which makes neodecanoic acid a potential biomarker for the consumption of this food product. Neodecanoic acid is a mixture of carboxylic acids with the common structural formula C10H20O2, a molecular weight of 172.26 g/mol, and the CAS number 26896-20-8. Components of the mixture are acids with the common property of a "trialkyl acetic acid" having three alkyl groups at carbon two, including: 2,2,3,5-Tetramethylhexanoic acid 2,4-Dimethyl-2-isopropylpentanoic acid 2,5-Dimethyl-2-ethylhexanoic acid 2,2-Dimethyloctanoic acid 2,2-Diethylhexanoic acid Neodecanoic acid is used primarily as an intermediate to make other chemical products. For example, metal salts of neodecanoic acid can be used in a variety of applications such as paint driers, polyvinylchloride stabilizers, or polymerization initiators. Ester derivatives of neodecanoic acid are used in surface coatings and cement additives. In its neutralized form, neodecanoic acid is used in metalworking fluids .
C10:0
D000890 - Anti-Infective Agents > D000935 - Antifungal Agents Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3].
(+)-(1S,3S,4R)-7-hydroxymenthol|(-)-7-hydroxymenthol
rel-(1R,4aS,6S,7R,7aS)-Octahydro-7-methylcyclopenta[c]pyran-1,6-diol|scholarein C
trideca-2t,9c-diene-4,6-diyne|Tridecadien-(2trans.9cis)-diin-(4.6)
4-hydroxynon-2-enoic acid
A medium-chain fatty acid that is non-2-enoic acid substituted at position 4 by a hydroxy group.
Tetrahydro-4-hydroxy-6-methyl-2-(2-oxopropyl)-2H-pyran
(Z)-1,4-Tridecadiene-7,9-diyne|cis-Trideca-1,4-dien-7,9-diin
Octyl acetate
The acetate ester of octan-1-ol. Octyl acetate is one of major components of essential oils in the vittae, or oil tubes, of the wild parsnip (Pastinaca sativa). Octyl acetate has antioxidant activity[1]. Octyl acetate is one of major components of essential oils in the vittae, or oil tubes, of the wild parsnip (Pastinaca sativa). Octyl acetate has antioxidant activity[1].
4-HNA
4-hydroxynon-2-enoic acid is a medium-chain fatty acid that is non-2-enoic acid substituted at position 4 by a hydroxy group. It is an olefinic fatty acid, a hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid.
Cyclen
1,4,7,10-tetraazacyclododecane is an azacycloalkane that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by nitrogen atoms. It is a saturated organic heteromonocyclic parent, a crown amine and an azacycloalkane. Cyclen is the aza analogue of crown ether, used as a precursor for MRI contrast agents, and is an intermediate for the preparation of effective macrocyclic chelates[1].
AI3-19273
Ethyl pivaloylacetate is a β-ketoester. Ethyl pivaloylacetate can be uesd as the substrate to evaluate the activity and stereoselectivity of the ketoreductase tool-box[1]. Ethyl pivaloylacetate is a β-ketoester. Ethyl pivaloylacetate can be uesd as the substrate to evaluate the activity and stereoselectivity of the ketoreductase tool-box[1].
Decanoic acid
Decanoic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=334-48-5 (retrieved 2024-06-29) (CAS RN: 334-48-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3].
Capric acid
D000890 - Anti-Infective Agents > D000935 - Antifungal Agents A C10, straight-chain saturated fatty acid. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3].
1,3-Dibutylurea
CONFIDENCE standard compound; INTERNAL_ID 188; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8110; ORIGINAL_PRECURSOR_SCAN_NO 8108 CONFIDENCE standard compound; INTERNAL_ID 188; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8171; ORIGINAL_PRECURSOR_SCAN_NO 8166 INTERNAL_ID 188; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8171; ORIGINAL_PRECURSOR_SCAN_NO 8166 CONFIDENCE standard compound; INTERNAL_ID 188; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8144; ORIGINAL_PRECURSOR_SCAN_NO 8140 CONFIDENCE standard compound; INTERNAL_ID 188; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8175; ORIGINAL_PRECURSOR_SCAN_NO 8173 CONFIDENCE standard compound; INTERNAL_ID 188; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8155; ORIGINAL_PRECURSOR_SCAN_NO 8154 CONFIDENCE standard compound; INTERNAL_ID 188; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8178; ORIGINAL_PRECURSOR_SCAN_NO 8176
Undecan-1-ol
A primary alcohol that is undecane substituted by a hydroxy group at position 1.
2-Undecanol
Isolated from leaf oil of Litsea odorifera, rue (Ruta graveolens) and a few other sources. (R)-2-Undecanol is found in herbs and spices. Present in apple, banana, papaya, strawberry, chive, roasted onion, cheeses, ginger, cognac, hop oil and other foodstuffs. Flavouring agent with fruity taste at low concentration. 2-Undecanol is found in many foods, some of which are fats and oils, herbs and spices, ginger, and fruits. 2-Undecanol (Undecan-2-ol) is a male specific volatile identified from the sap beetle Lobiopa insularis. 2-undecanol is a flower emitted volatile, used by various species of Hymenoptera as a pheromone component[1]. 2-Undecanol (Undecan-2-ol) is a male specific volatile identified from the sap beetle Lobiopa insularis. 2-undecanol is a flower emitted volatile, used by various species of Hymenoptera as a pheromone component[1].
METHYL NONANOATE
A fatty acid methyl ester obtained from the formal condensation of methanol and nonanoic acid; a colourless liquid with a fruity odour, used in perfumes and flavours, and for medical research.
HEXYL BUTYRATE
A fatty acid ester obtained by the formal condensation of hexanol with butyric acid.
Undecan-3-ol
A secondary alcohol that is undecane substituted by a hydroxy group at position 3.
SFE 10:0
A fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. Octyl acetate is one of major components of essential oils in the vittae, or oil tubes, of the wild parsnip (Pastinaca sativa). Octyl acetate has antioxidant activity[1]. Octyl acetate is one of major components of essential oils in the vittae, or oil tubes, of the wild parsnip (Pastinaca sativa). Octyl acetate has antioxidant activity[1].
p-menthane-3,8-diol
D019141 - Respiratory System Agents > D005100 - Expectorants
4-(aminomethyl)-1-(2-methoxyethyl)pyrrolidin-2-one
C8H16N2O2 (172.12117160000003)
1-[1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine
N-Methyl-2-(4-piperidinyloxy)acetamide
C8H16N2O2 (172.12117160000003)
(E)-1-(2,6,6-TRIMETHYL-CYCLOHEX-2-ENYL)-BUT-2-EN-1-ONE
piperidine-3-carboxylic acid (3-hydroxy-propyl)-amide
C8H16N2O2 (172.12117160000003)
Hydroperoxide,1-methyl-1-(4-methylcyclohexyl)ethyl
METHYL 3-(PIPERAZIN-1-YL)PROPANOATE
C8H16N2O2 (172.12117160000003)
ethyl 1-methylpiperazine-2-carboxylate
C8H16N2O2 (172.12117160000003)
5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-ol
tert-butyl imidazolidine-1-carboxylate
C8H16N2O2 (172.12117160000003)
1,4-dioxaspiro[4.5]decan-8-ylhydrazine
C8H16N2O2 (172.12117160000003)
N-(2-hydroxyethyl)piperidine-3-carboxamide
C8H16N2O2 (172.12117160000003)
(3R,5R)-3-hydroxy-5-isopropyl-4,4-dimethyldihydrofuran-2(3H)-one
4-Methyl-1-piperazineacetic acid methyl ester
C8H16N2O2 (172.12117160000003)
(S)-2-(HydroxyMethyl)-N,N-dimethylpyrrolidine-1-carboxamide
C8H16N2O2 (172.12117160000003)
3-PIPERAZIN-2-YL-PROPIONIC ACID METHYL ESTER
C8H16N2O2 (172.12117160000003)
2-Methyl-2-propanyl 1-allylhydrazinecarboxylate
C8H16N2O2 (172.12117160000003)
(1R,2S)-2-Hydroxy-Cyclohexanecarboxylic Acid Ethyl Ester
2-ethylhexyl acetate
An acetate ester that is hexyl acetate substituted by an ethyl group at position 2.
ethyl (1s,2s)-trans-2-hydroxycyclohexanecarboxylate
9-hydroxynon-2-enoic acid
A monounsaturated fatty acid that is (2E)-non-2-enoic acid in which one of the hydrogens at position 9 is replaced by a hydroxy group.
(2,2-dimethyl-3-morpholin-4-ylpropyl)amine(SALTDATA: FREE)
3-Octyl acetate
(±)-3-octyl acetate is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters 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) (±)-3-octyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (±)-3-octyl acetate can be found in orange mint, which makes (±)-3-octyl acetate a potential biomarker for the consumption of this food product.
[1,4]Diazepane-2-carboxylic acid ethyl ester
C8H16N2O2 (172.12117160000003)
1-Piperazineaceticacid,4-ethyl-(9CI)
C8H16N2O2 (172.12117160000003)
4-Amino-1-ethyl-4-piperidinecarboxylic acid
C8H16N2O2 (172.12117160000003)
CIS-3-METHOXYCARBONYLAMINO-4-METHYLPIPERIDINE
C8H16N2O2 (172.12117160000003)
1H-Indene,2,3-dihydro-1-methylene-6-(1-methylethyl)-(9CI)
ETHYL4-METHYLPIPERAZINE-2-CARBOXYLATE
C8H16N2O2 (172.12117160000003)
pentyl valerate
Pentyl pentanoate, also known as pentyl pentanoic acid, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Pentyl pentanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Pentyl pentanoate is an apple, fruity, and ripe tasting compound found in peppermint, which makes pentyl pentanoate a potential biomarker for the consumption of this food product. Pentyl pentanoate (C4H9COOC5H11) is an ester used in dilute solution to replicate the scent or flavour of apple, and sometimes pineapple. It is referred to as pentyl valerate or amyl pentanoate using classical nomenclature. it can be used for a variety of chemical uses, such as in the production of flavoured products, like sweets .
2-(1,4-dimethylpiperazin-2-yl)acetic acid
C8H16N2O2 (172.12117160000003)
(1-methyl-piperidin-4-ylamino)-acetic acid
C8H16N2O2 (172.12117160000003)
1-AMINO-PIPERIDINE-3-CARBOXYLIC ACID ETHYL ESTER
C8H16N2O2 (172.12117160000003)
3-(4-METHYLPIPERAZIN-1-YL)PROPANOIC ACID
C8H16N2O2 (172.12117160000003)
3-hydroxy-2,2,4,4,5-pentamethyl-1-oxidoimidazol-1-ium
C8H16N2O2 (172.12117160000003)
4-AMINO-1-METHYL-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER
C8H16N2O2 (172.12117160000003)
3-pyrrolidinemethanol, 1-[2-(dimethylamino)ethyl]-
Ethyl 3,3,4-trimethylpentanoate
A carboxylic ester obtained by the formal condensation of the carboxy group of 3,3,4-trimethylpentanoic acid with ethanol.
Diazene, [1-(2,2-dimethylhydrazino)-2-methylpropyl]ethyl-
AI3-11269
Octyl acetate is one of major components of essential oils in the vittae, or oil tubes, of the wild parsnip (Pastinaca sativa). Octyl acetate has antioxidant activity[1]. Octyl acetate is one of major components of essential oils in the vittae, or oil tubes, of the wild parsnip (Pastinaca sativa). Octyl acetate has antioxidant activity[1].
Undecanol
1-Undecanol produced from 2-tridecanol by the organism[1]. 1-Undecanol produced from 2-tridecanol by the organism[1].
LS-1213
D000890 - Anti-Infective Agents > D000935 - Antifungal Agents Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3]. Decanoic acid, a component of medium chain triclycerides, is a brain-penetrant and non-competitive inhibitor of AMPA receptor. Decanoic acid has antiseizure effects[1][2][3].
2-Isopropyl-5-methyl-1-heptanol
A primary alcohol that is 1-heptanol substituted by an isopropyl group at position 2 and a methyl group at position 5.
1,1,5-Trimethyl-1,2-dihydronaphthalene
An ortho-fused bicyclic hydrocarbon that is 1,2-dihydronaphthalene substituted by methyl groups at positions 1, 1 and 5 respectively.
rel-(2R/S,4S,5S)-4-ethyl-5-methyl-2-(2-methylpropyl)-1,3-dioxolane
A natural product found in Triatoma brasiliensis and Triatoma infestans.
rel-(2R/S,4S,5S)-4-ethyl-5-methyl-2-(1-methylpropyl)-1,3-dioxolane
A natural product found in Triatoma brasiliensis and Triatoma infestans.
(4S,5S)/(4R,5R)-2,2,4-triethyl-5-methyl-1,3-dioxolane
A natural product found in Triatoma brasiliensis and Triatoma infestans.
(3S)-3-[(2S)-2-Amino-3-hydroxybutyl]pyrrolidin-2-one
C8H16N2O2 (172.12117160000003)
1-Piperidinyloxy, 4-hydroxy-2,2,6,6-tetramethyl-
COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors D020011 - Protective Agents > D011837 - Radiation-Protective Agents C26170 - Protective Agent > C797 - Radioprotective Agent D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Butyl hexanoate
A hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with butan-1-ol. It is a volatile compound found in apples and peaches.
Isobutyl hexanoate
A hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol.
undecan-4-ol
A secondary alcohol that is undecane substituted by a hydroxy group at position 4.