Exact Mass: 116.1313
Exact Mass Matches: 116.1313
Found 372 metabolites which its exact mass value is equals to given mass value 116.1313,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Caproic acid
Caproic acid, also known as hexanoic acid or C6:0, is a medium-chain fatty acid. Medium-chain fatty acids (MCFA) are fatty acids with aliphatic tails of 6 to 12 carbons, which can form medium-chain triglycerides. Caproic acid is a colourless oily liquid that smells like cheese with an overlying waxy or barnyard odor like that of goats or other barnyard animals. Its name comes from the Latin word capra, meaning "goat". Two other fatty acids are named after goats: caprylic acid (C8) and capric acid (C10). Along with caproic acid, they account for 15\\% of the fat in goats milk. Caproic acid is a fatty acid found naturally in various animal fats and oils. While generally more abundant in animals, caproic acid is found in all organisms ranging from bacteria to plants to animals. Caproic acid is one of the chemicals that gives the decomposing fleshy seed coat of the ginkgo fruit its characteristic unpleasant odor. It is also one of the components of vanilla and cheese. Industrially, the primary use of caproic acid is in the manufacture of its esters for use as artificial flavors and in the manufacture of hexyl derivatives, such as hexylphenols. Caproic acid has been associated with medium chain acyl-CoA dehydrogenase deficiency, which is an inborn error of metabolism. As a relatively volatile organic compound, caproic acid has been identified as a fecal biomarker of Clostridium difficile infection (PMID: 30986230). Present in apple, wine grapes, butter, licorice and cheeses, e.g. blue cheeses, Cheddar cheese, Swiss cheese, feta cheese, gruyere de comte cheese, etcand is) also present in a few essential oils and fruital aromas. Secondary product of butyric acid fermentation. Flavouring ingredient KEIO_ID C035
1,2-CYCLOHEXANEDIOL
trans-Cyclohexane-1,2-diol is an endogenous metabolite.
Isocaproic acid
Isocaproic acid, a metabolite of 20 alpha-hydroxycholesterol (PMID 14446007) and is an important metabolite in early placentas enabling the convertion from cholesterol to pregnenolone to Dehydroepiandrosterone (DHEA) (PMID 11972299). Found in bananas and lime oil 4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].
n-Butyl acetate
n-Butyl acetate is a flavouring ingredient used in apple flavours. n-Butyl acetate, also known as butyl ethanoate, is an organic compound commonly used as a solvent in the production of lacquers and other products. It is also used as a synthetic fruit flavoring in foods such as candy, ice cream, cheeses, and baked goods. Butyl acetate is found in many types of fruit, where along with other chemicals it imparts characteristic flavors. Apples, especially of the Red Delicious variety, are flavored in part by this chemical. It is a colourless flammable liquid with a sweet smell of banana. Flavouring ingredient used in apple flavours
5-Aminopentanamide
5-Aminopentanamide is involved in the lysine degradation IV pathway. It can be generated from the enzymatic reduction of 5-aminopentanoate or enzymatic oxidation of L-lysine. Pseudomonas putida can catabolize L-lysine via the δ-aminovalerate (AMV) (5-aminopentanoate) pathway to glutarate. In this pathway, L-lysine is transported into the cell by basic amino acid transport systems. It is oxidatively decarboxylated to 5-aminopentanamide, which is then hydrolyzed to 5-aminopentanoate and ammonia. The conversion of 5-aminopentanoate to glutarate involves gene products of the davDT operon. Activation of glutarate to glutaryl-CoA by an as yet uncharacterized reaction(s) and further metabolism of glutaryl-CoA to carbon dioxide and acetyl-CoA have been demonstrated in Pseudomonas fluorescens. 5-Aminopentanamide is involved in the lysine degradation IV pathway. It can be generated from the enzymatic reduction of 5-aminopentanoate or enzymatic oxidation of L-lysine
3-Methylbutyl formate
3-Methylbutyl formate is used in plum food flavouring. It is used in plum food flavouring.
2-Ethylbutanoic acid
2-Ethylbutanoic acid is a branched-chain fatty acid. 2-Ethylbutyric acid is a natural product found in Nicotiana tabacum and Pelargonium graveolens with data available. 2-Ethylbutanoic acid occurs in bread crusts and geranium oil. Also found in tobacco vapour Occurs in bread crusts and geranium oiland is also found in tobacco vapours. 2-Ethylbutyric acid acts as an internal standard (IS) in a standard addition calibration method for the VFA analysis of faeces[1].
(±)-2-Methylpentanoic acid
2-Methylpentanoic acid is a member of the class of compounds known as methyl-branched fatty acids. Methyl-branched fatty acids are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Thus, 2-methyl valeric acid is considered to be a fatty acid lipid molecule. 2-methyl valeric acid is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-Methylpentanoic acid is a cheese and sour tasting compound found in pepper (spice), which makes 2-methylpentanoic acid a potential biomarker for the consumption of this food product. Methyl pentanoate, commonly known as methyl valerate, is the methyl ester of pentanoic acid (valeric acid) with a fruity odor . 2-methylvaleric acid is a methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 2. It has a role as a flavouring agent, a plant metabolite and a fragrance. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid, a monocarboxylic acid and a short-chain fatty acid. It is a conjugate acid of a 2-methylvalerate. 2-Methylvaleric acid is a natural product found in Pelargonium graveolens with data available. A methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 2. (±)-2-Methylpentanoic acid is a flavouring ingredien 2-Methylvaleric acid (2-Methylpentanoic acid) is a short-chain fatty acid isolated from Campomanesia adamantium and dairy products. 2-Methylvaleric acid is also found in animal feces. 2-Methylvaleric acid is a flavor compound used for food-flavor ingredient, fragrances[1][2][3].
(±)-2-Heptanol
2-heptanol appears as a clear colorless alcohol with a mild alcohol odor. Insoluble in water. Floats on water. Soluble in most organic liquids. Moderately toxic. Used as a solvent for various resins and as a flotation agent for ore processing. Heptan-2-ol is a secondary alcohol that is heptane substituted by a hydroxy group at position 2. It has a role as a bacterial metabolite and a plant metabolite. It is a heptanol and a secondary alcohol. 2-Heptanol is a natural product found in Vitis rotundifolia, Coffea arabica, and other organisms with data available. 2-Heptanol is a metabolite found in or produced by Saccharomyces cerevisiae. (±)-2-Heptanol 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. (±)-2-Heptanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, (±)-2-heptanol is considered to be a fatty alcohol lipid molecule A secondary alcohol that is heptane substituted by a hydroxy group at position 2. Flavouring ingredient 2-Heptanol is one of chemical constituents identified in the essential oil of rhizome of Curcuma angustifolia and Curcuma zedoaria. Rhizome essential oil exhibited good antimicrobial and antioxidant activity[1]. 2-Heptanol is one of chemical constituents identified in the essential oil of rhizome of Curcuma angustifolia and Curcuma zedoaria. Rhizome essential oil exhibited good antimicrobial and antioxidant activity[1].
Diacetone alcohol
Diacetone alcohol is found in fruits. Diacetone alcohol is isolated from the arctic bramble Rubus arcticu Isolated from the arctic bramble Rubus arcticus. Diacetone alcohol is found in papaya and fruits.
Ethyl butyrate
Ethyl butyrate, also known as ethyl butanoate, or butyric ether, is an ester with the chemical formula CH3CH2CH2COOCH2CH3, with one oxygen having a double bond. It is soluble in propylene glycol, paraffin oil and kerosene. Ethyl butyrate is present in many fruits e.g. apple, apricot, banana, plum, tangerine etc. Ethyl butyrate is a flavouring ingredient and it can be synthesized by reacting ethanol and butyric acid. This is a condensation reaction, meaning water is produced in the reaction as a byproduct. Present in many fruits e.g. apple, apricot, banana, plum, tangerine etc. Flavouring ingredient
1-Heptanol
1-Heptanol is found in alcoholic beverages. 1-Heptanol is found in a few essential oils, e.g. Rosa rugosa. Also present in roasted peanut, roasted filbert, plum brandy, rice bran, cooked rice, peated malt, Bourbon vanilla, banana, morello cherry, orange, guava fruit, pineapple and plum. 1-Heptanol is a flavouring ingredient.1-Heptanol is an alcohol with a seven carbon chain and the structural formula of CH3(CH2)6OH. It is a clear colorless liquid that is very slightly soluble in water, but miscible with ether and ethanol Found in a few essential oils, e.g. Rosa rugosaand is also present in roasted peanut, roasted filbert, plum brandy, rice bran, cooked rice, peated malt, Bourbon vanilla, banana, morello cherry, orange, guava fruit, pineapple and plum. Flavouring ingredient
Methyl (S)-2-Methylbutanoate
Methyl (S)-2-Methylbutanoate, also known as fema 2719 or methyl 2-methylbutyrate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Methyl (S)-2-Methylbutanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Methyl (±)-2-Methylbutanoate is a flavouring agent. It is found in many foods, some of which are pomes, potato, pulses, and fruits.
Isopropyl propionate
Isopropyl propionate is a flavouring ingredien Flavouring ingredient
2-Methylpropyl acetate
2-Methylpropyl acetate, also known as isobutyl acetate, 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). The acetate ester of isobutanol. 2-Methylpropyl acetate is a sweet, apple, and banana tasting compound. 2-Methylpropyl acetate has been detected, but not quantified, in several different foods, such as rosemaries, figs, pineapples, cocoa beans, and asian pears. Found in fruits, brandies and fortified wines. It is used in flavouring agents.
Methyl 3-methylbutanoate
Methyl 3-methylbutanoate is found in citrus. Methyl 3-methylbutanoate is a flavouring ingredient. Methyl 3-methylbutanoate is present in fruits of apple, banana, bilberry, wild blueberry, melon, pineapple, strawberry, and some Florida oranges. Also found in peas, peppermint oil and gruyere de comte cheese. Pungent apple-like odour; bitter flavou Methyl 3-methylbutanoate is a flavouring ingredient, it has a pungent apple-like odour. It is found in fruits of apple, banana, bilberry, wild blueberry, melon, pineapple, strawberry, and some Florida oranges. It is also found in peas, peppermint oil and gruyere de comte cheese.
3-Methylpentanoic acid
(±)-3-Methylpentanoic acid is a flavouring ingredien Flavouring ingredient 3-Methylvaleric Acid is a flavouring ingredient.
xi-3-Heptanol
Xi-3-heptanol, also known as 3-hydroxyheptane or butyl ethyl carbinol, is a member of the class of 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). Thus, xi-3-heptanol is considered to be a fatty alcohol lipid molecule. Xi-3-heptanol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Xi-3-heptanol can be found in fruits and herbs and spices, which makes xi-3-heptanol a potential biomarker for the consumption of these food products. Xi-3-heptanol can be found primarily in feces. xi-3-Heptanol is found in fruits. xi-3-Heptanol is present in strawberry, mint and banana.
Propyl propionate
Propyl propionate is found in black elderberry. Propyl propionate is a flavouring ingredien Flavouring ingredient. Propyl propionate is found in black elderberry.
Methyl pentanoate
Methyl pentanoate, also known as fema 2752 or methyl N-valerate, 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 pentanoate is the ester formed by the condensation of pentanoic acid and methanol. Methyl pentanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Present in baked potato, red chilli (Capsicum frutescens), wines, coffee, black tea, honey, olive, Bourbon vanilla, melon, papaya, pineapple and other fruits. Flavouring agent. Methyl pentanoate is found in many foods, some of which are tea, alcoholic beverages, fruits, and potato.
Ethyl 2-methylpropanoate
Ethyl 2-methylpropanoate is found in alcoholic beverages. Ethyl 2-methylpropanoate is present in many fruits, e.g. apple, banana, orange, wine grape, strawberry, nectarine. Ethyl 2-methylpropanoate is a flavouring agent Present in many fruits, e.g. apple, banana, orange, wine grape, strawberry, nectarine. Flavouring agent. Ethyl 2-methylpropanoate is found in many foods, some of which are pomes, citrus, fruits, and spearmint.
2,4,5-Trimethyl-1,3-dioxolane
2,4,5-Trimethyl-1,3-dioxolane is found in alcoholic beverages. Flavour constituent of various wines. Also found in carob (Ceratonia siliqua). Flavour constituent of various winesand is) also found in carob (Ceratonia siliqua)
Trimethylaminoacetone
Microorganisms (e.g., in the intestine) can metabolize carnitine to trimethylamine, dehydrocarnitine betaine, and possibly to trimethylaminoacetone. (PMID: 6361812). Microorganisms (e.g., in the intestine) can metabolize carnitine to trimethylamine, dehydrocarnitine betaine, and possibly to trimethylaminoacetone.
Methyl hexyl ether
Methyl hexyl ether is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
2,2,4-Trimethyl-1,3-dioxolane
(±)-2,2,4-Trimethyl-1,3-dioxolane is found in garden tomato. (±)-2,2,4-Trimethyl-1,3-dioxolane is detected in commercial beef flavours, believed to be formed from 1,2-propanediol additive. (±)-2,2,4-Trimethyl-1,3-dioxolane is present in tomato aroma. (±)-2,2,4-Trimethyl-1,3-dioxolane is a flavouring ingredient. It is used as a food additive
Pentyl formate
Pentyl formate, also known as amyl methanoate or fema 2068, 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). Pentyl formate is an earthy, ethereal, and fruity tasting compound. Pentyl formate is found, on average, in the highest concentration in cow milk. Pentyl formate has also been detected, but not quantified, in a few different foods, such as alcoholic beverages, strawberries, garden tomatoes, fried cured pork, cognac and honey. Found in strawberry fruit, tomato, fried cured pork, cognac and honey. It is used in fruit food flavouring
1,1,3,3-tetramethylurea
1,1,3,3-tetramethylurea is classified as a member of the Ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. 1,1,3,3-tetramethylurea is considered to be soluble (in water) and basic
tert-Butylurea
CONFIDENCE standard compound; INTERNAL_ID 1056; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5309; ORIGINAL_PRECURSOR_SCAN_NO 5308 CONFIDENCE standard compound; INTERNAL_ID 1056; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5314; ORIGINAL_PRECURSOR_SCAN_NO 5312 CONFIDENCE standard compound; INTERNAL_ID 1056; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5321; ORIGINAL_PRECURSOR_SCAN_NO 5319 CONFIDENCE standard compound; INTERNAL_ID 1056; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5342; ORIGINAL_PRECURSOR_SCAN_NO 5340 CONFIDENCE standard compound; INTERNAL_ID 1056; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4690; ORIGINAL_PRECURSOR_SCAN_NO 4688 CONFIDENCE standard compound; INTERNAL_ID 1056; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5347; ORIGINAL_PRECURSOR_SCAN_NO 5346
Tetrahydropyran-2-methanol
2-Hydroxymethyltetrahydropyran is a volatile compound in Sambucus williamsii (SW) seed oil. SW seed oil has potential antioxidant activity[1]. 2-(Hydroxymethyl)tetrahydropyran. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=100-72-1 (retrieved 2024-08-21) (CAS RN: 100-72-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
t-Butylacetic acid
A dimethylbutyric acid in which both methyl substituents are at C3; used as an intermediate in the synthesis of medicines and agricultural chemicals.
2,2-DIMETHYLBUTYRIC ACID
A branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies. C78276 - Agent Affecting Digestive System or Metabolism
2-(Hydroxymethyl)tetrahydropyran
Tetrahydropyran-2-methanol is a natural product found in Solanum lycopersicum with data available. 2-Hydroxymethyltetrahydropyran is a volatile compound in Sambucus williamsii (SW) seed oil. SW seed oil has potential antioxidant activity[1]. 2-Hydroxymethyltetrahydropyran is a volatile compound in Sambucus williamsii (SW) seed oil. SW seed oil has potential antioxidant activity[1].
trans-Cyclohexane-1,2-diol
A cyclohexane-1,2-diol with trans-configuration. It is a metabolite of cyclohexene oxide and other such compounds. trans-Cyclohexane-1,2-diol is an endogenous metabolite.
Isocaproic acid
A methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol 4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].
Caproate (6:0)
A C6, straight-chain saturated fatty acid. Caproic acid, also known as hexanoic acid, is the carboxylic acid derived from hexane with the chemical formula CH3(CH2)4COOH. It is a colorless oily liquid with an odor that is fatty, cheesy, waxy, and like that of goats[1] or other barnyard animals. It is a fatty acid found naturally in various animal fats and oils, and is one of the chemicals that gives the decomposing fleshy seed coat of the ginkgo its characteristic unpleasant odor.[3] It is also one of the components of vanilla and cheese. The primary use of caproic acid is in the manufacture of its esters for use as artificial flavors, and in the manufacture of hexyl derivatives, such as hexylphenols.[1] Salts and esters of caproic acid are known as caproates or hexanoates. Several progestin medications are caproate esters, such as hydroxyprogesterone caproate and gestonorone caproate. Two other acids are named after goats: caprylic acid (C8) and capric acid (C10). Along with caproic acid, they account for 15\% of the fat in goat's milk. Caproic, caprylic, and capric acids (capric is a crystal- or wax-like substance, whereas the other two are mobile liquids) are not only used for the formation of esters, but also commonly used "neat" in: butter, milk, cream, strawberry, bread, beer, nut, and other flavors. Hexanoic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=142-62-1 (retrieved 2024-07-16) (CAS RN: 142-62-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
4-Methylvaleric acid
CONFIDENCE standard compound; INTERNAL_ID 154 4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].
N-Butylurea
CONFIDENCE standard compound; INTERNAL_ID 885; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5309; ORIGINAL_PRECURSOR_SCAN_NO 5308 CONFIDENCE standard compound; INTERNAL_ID 885; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5314; ORIGINAL_PRECURSOR_SCAN_NO 5312 CONFIDENCE standard compound; INTERNAL_ID 885; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5318; ORIGINAL_PRECURSOR_SCAN_NO 5315 CONFIDENCE standard compound; INTERNAL_ID 885; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5337; ORIGINAL_PRECURSOR_SCAN_NO 5335 CONFIDENCE standard compound; INTERNAL_ID 885; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4690; ORIGINAL_PRECURSOR_SCAN_NO 4688 CONFIDENCE standard compound; INTERNAL_ID 885; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5347; ORIGINAL_PRECURSOR_SCAN_NO 5346
sec-Butylurea
CONFIDENCE standard compound; INTERNAL_ID 1025; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5309; ORIGINAL_PRECURSOR_SCAN_NO 5308 CONFIDENCE standard compound; INTERNAL_ID 1025; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5314; ORIGINAL_PRECURSOR_SCAN_NO 5312 CONFIDENCE standard compound; INTERNAL_ID 1025; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5321; ORIGINAL_PRECURSOR_SCAN_NO 5319 CONFIDENCE standard compound; INTERNAL_ID 1025; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4682; ORIGINAL_PRECURSOR_SCAN_NO 4681 CONFIDENCE standard compound; INTERNAL_ID 1025; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4690; ORIGINAL_PRECURSOR_SCAN_NO 4688 CONFIDENCE standard compound; INTERNAL_ID 1025; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4677; ORIGINAL_PRECURSOR_SCAN_NO 4676
Isohexoate
4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].
Heptan-1-ol
A primary alcohol that is heptane substituted by a hydroxy group at position 1. It has been isolated from Capillipedium parviflorum.
Propyl propanoate
A propanoate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of propanoic acid.
2,4,5-Trimethyl-1,3-dioxolane
A dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 2, 4 and 5 respectively.
Heptan-4-ol
A secondary alcohol that is heptane substituted by a hydroxy group at position 4.
1-(Tetrahydro-2H-Pyran-4-Yl)Hydrazine Hydrochloride
Poly(oxy-1,2-ethanediyl), .alpha.-methyl-.omega.-(2-propenyloxy)-
1-(2-DIPHENYLMETHOXYETHYL)-4-(3-PHENYLPROPYL)PIPERAZINEDIHYDROCHLORIDE
2-ISOPROPYL-1,3-DIOXOLANE
A dioxolane that is 1,3-dioxolane substituted by an isopropyl group at position 2.
1-Isopropoxyacetone
A methyl ketone that is acetone substituted by an isopropoxy group at position 1.
Sedanoic acid
Hexanoic acid, also known as hexanoate or caproic acid, 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. Thus, hexanoic acid is considered to be a fatty acid lipid molecule. Hexanoic acid is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Hexanoic acid can be found in a number of food items such as lettuce, squashberry, yellow pond-lily, and cabbage, which makes hexanoic acid a potential biomarker for the consumption of these food products. Hexanoic acid can be found primarily in most biofluids, including cerebrospinal fluid (CSF), saliva, feces, and sweat. Hexanoic acid exists in all living species, ranging from bacteria to humans. In humans, hexanoic acid is involved in a couple of metabolic pathways, which include beta oxidation of very long chain fatty acids and fatty acid biosynthesis. Hexanoic acid is also involved in a couple of metabolic disorders, which include mitochondrial beta-oxidation of short chain saturated fatty acids and short-chain 3-hydroxyacyl-coa dehydrogenase deficiency (SCHAD). Moreover, hexanoic acid is found to be associated with medium Chain Acyl-CoA Dehydrogenase Deficiency. Hexanoic acid is a non-carcinogenic (not listed by IARC) potentially toxic compound. Hexanoic acid (caproic acid) is the carboxylic acid derived from hexane with the chemical formula CH 3(CH 2) 4COOH. It is a colorless oily liquid with an odor that is fatty, cheesy, waxy, and like that of goats or other barnyard animals. It is a fatty acid found naturally in various animal fats and oils, and is one of the chemicals that give the decomposing fleshy seed coat of the ginkgo its characteristic unpleasant odor. It is also one of the components of vanilla. The primary use of hexanoic acid is in the manufacture of its esters for artificial flavors, and in the manufacture of hexyl derivatives, such as hexylphenols .
4-METHYLPENTANOIC ACID
4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].
trans-1,2-Cyclohexanediol
trans-Cyclohexane-1,2-diol is an endogenous metabolite.
ETHYL BUTYRATE
A butyrate ester resulting from the formal condensation of the hydroxy group of ethanol with the carboxy group of butyric acid.
3-Methylvaleric acid
A methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 3. 3-Methylvaleric Acid is a flavouring ingredient.
Diacetone alcohol
A beta-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position. It has been isolated from Achnatherum robustum.
ETHYL ISOBUTYRATE
A fatty acid ethyl ester obtained by the formal condensation of isobutyric acid with ethanol.
Heptan-3-ol
A secondary alcohol that is heptane substituted by a hydroxy group at position 3.
2,3-dimethylbutyric acid
A branched C4 short-chain fatty acid carrying two methyl substituents at positions 2 and 3. The methyl group at the 2-position confers chirality, hence the compound has two possible enantiomers.
3-ethoxy-2-butanone
A methyl ketone that is butan-2-one substituted by an ethoxy group at position 3.
1,1,3,3-tetramethylurea
A member of the class of ureas that is urea substituted by methyl groups at positions 1, 1, 3 and 3 respectively. Metabolite observed in cancer metabolism.
(2S)-2-heptanol
A secondary alcohol that is heptane substituted by a hydroxy group at position 2 (the 2S-stereoisomer).
(S)-2,3-dimethylbutyric acid
The (S)-enantiomer of 2,3-dimethylbutyric acid.
2-Ethoxypentane
{"Ingredient_id": "HBIN005598","Ingredient_name": "2-Ethoxypentane","Alias": "NA","Ingredient_formula": "C7H16O","Ingredient_Smile": "CCCC(C)OCC","Ingredient_weight": "116.2 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40274","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "102692","DrugBank_id": "NA"}
2-methanol tetrahydropyran
{"Ingredient_id": "HBIN005869","Ingredient_name": "2-methanol tetrahydropyran","Alias": "70766-06-2; AC1OEJOJ; AKOS026675703; AJ-46051; TS-01604; (R)-Tetrahydro-2H-pyran-2-methanol; A800264; 2H-Pyran-2-methanol,tetrahydro-,(2R)-; UNII-JR71SUM5E9 component ROTONRWJLXYJBD-ZCFIWIBFSA-N; ZINC3860774; SCHEMBL1691283; ROTONRWJLXYJBD-ZCFIWIBFSA-N; (2R)-tetrahydro-2H-pyran-2-ylmethanol; [(2R)-oxan-2-yl]methanol; [(2R)-2-oxanyl]methanol; 2H-Pyran-2-methanol, tetrahydro-, (2R)-","Ingredient_formula": "C6H12O2","Ingredient_Smile": "C1CCOC(C1)CO","Ingredient_weight": "116.16 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT16473","TCMID_id": "13815","TCMSP_id": "NA","TCM_ID_id": "21402","PubChem_id": "7057982","DrugBank_id": "NA"}
5-methoxy-2-pentanone
{"Ingredient_id": "HBIN011730","Ingredient_name": "5-methoxy-2-pentanone","Alias": "NA","Ingredient_formula": "C6H12O2","Ingredient_Smile": "CC(=O)CCCOC","Ingredient_weight": "116.16 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40237","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "28540","DrugBank_id": "NA"}
