Exact Mass: 122.0276

Exact Mass Matches: 122.0276

Found 340 metabolites which its exact mass value is equals to given mass value 122.0276, within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error 0.01 dalton.

Niacinamide

pyridine-3-carboxamide

C6H6N2O (122.048)


Nicotinamide is a white powder. (NTP, 1992) Nicotinamide is a pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor, a metabolite, a cofactor, an antioxidant, a neuroprotective agent, an EC 3.5.1.98 (histone deacetylase) inhibitor, an anti-inflammatory agent, a Sir2 inhibitor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite, a human urinary metabolite and a geroprotector. It is a vitamin B3, a pyridinecarboxamide and a pyridine alkaloid. It is functionally related to a nicotinic acid. An important compound functioning as a component of the coenzyme NAD. Its primary significance is in the prevention and/or cure of blacktongue and pellagra. Most animals cannot manufacture this compound in amounts sufficient to prevent nutritional deficiency and it therefore must be supplemented through dietary intake. Niacinamide is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Nicotinamide is a natural product found in Mus musculus, Euonymus grandiflorus, and other organisms with data available. Niacinamide is the active form of vitamin B3 and a component of the coenzyme nicotinamide adenine dinucleotide (NAD). Niacinamide acts as a chemo- and radio-sensitizing agent by enhancing tumor blood flow, thereby reducing tumor hypoxia. This agent also inhibits poly(ADP-ribose) polymerases, enzymes involved in the rejoining of DNA strand breaks induced by radiation or chemotherapy. Nicotinamide 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. Niacinamide or vitamin B3 is an important compound functioning as a component of the coenzyme NAD. Its primary significance is in the prevention and/or cure of blacktongue and pellagra. Most animals cannot manufacture this compound in amounts sufficient to prevent nutritional deficiency and it therefore must be supplemented through dietary intake. Niacinamide is used to increase the effect of radiation therapy on tumor cells. Niacin (nicotinic acid) and niacinamide, while both labeled as vitamin B3 also have different applications. Niacinamide is useful in arthritis and early-onset type I diabetes while niacin is an effective reducer of high cholesterol levels. Niacinamide is a metabolite found in or produced by Saccharomyces cerevisiae. An important compound functioning as a component of the coenzyme NAD. Its primary significance is in the prevention and/or cure of blacktongue and PELLAGRA. Most animals cannot manufacture this compound in amounts sufficient to prevent nutritional deficiency and it therefore must be supplemented through dietary intake. See also: Adenosine; Niacinamide (component of); Dapsone; niacinamide (component of); Adenosine; Niacinamide; Titanium Dioxide (component of) ... View More ... Niacinamide, also known as nicotinamide (NAM), is a form of vitamin B3 found in food and used as a dietary supplement and medication. Niacinamide belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. Its primary significance is in the prevention and/or cure of blacktongue and pellagra. The structure of nicotinamide consists of a pyridine ring to which a primary amide group is attached in the meta position. It is an amide of nicotinic acid. As an aromatic compound, it undergoes electrophilic substitution reactions and transformations of its two functional groups. Niacinamide and phosphoribosyl pyrophosphate can be converted into nicotinic acid mononucleotide and phosphate by the enzyme nicotinamide phosphoribosyltransferase. In humans, niacinamide is involved in the metabolic disorder called the nad+ signalling pathway (cancer). Niacinamide is an odorless tasting compound. Outside of the human body, niacinamide is found, on average, in the highest concentration within a few different foods, such as common sages, cow milk, and cocoa beans and in a lower concentration in common pea. Niacinamide has also been detected, but not quantified in several different foods, such as yardlong beans, roselles, apples, oyster mushrooms, and swiss chards. Niacinamide occurs in trace amounts mainly in meat, fish, nuts, and mushrooms, as well as to a lesser extent in some vegetables. It is commonly added to cereals and other foods. Many multivitamins contain 20–30 mg of vitamin B3 and it is also available in higher doses. Most animals cannot manufacture this compound in amounts sufficient to prevent nutritional deficiency and it therefore must be supplemented through dietary intake. COVID info from COVID-19 Disease Map, WikiPathways, PDB, Protein Data Bank, clinicaltrial, clinicaltrials, clinical trial, clinical trials A pyridinecarboxamide that is pyridine in which the hydrogen at position 3 is replaced by a carboxamide group. Widespread in plants, e.g. rice, yeast and fungi. Dietary supplement, may be used in infant formulas Nicotinamide. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=98-92-0 (retrieved 2024-07-01) (CAS RN: 98-92-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Nicotinamide is a form of vitamin B3 or niacin. Nicotinamide Hydrochloride inhibits SIRT2 activity (IC50: 2 μM). Nicotinamide also inhibits SIRT1. Nicotinamide increases cellular NAD+, ATP, ROS levels. Nicotinamide inhibits tumor growth and improves survival. Nicotinamide also has anti-HBV activity[1][2][3][4]. Nicotinamide is a form of vitamin B3 or niacin. Nicotinamide Hydrochloride inhibits SIRT2 activity (IC50: 2 μM). Nicotinamide also inhibits SIRT1. Nicotinamide increases cellular NAD+, ATP, ROS levels. Nicotinamide inhibits tumor growth and improves survival. Nicotinamide also has anti-HBV activity[1][2][3][4]. Nicotinamide is a form of vitamin B3 or niacin. Nicotinamide Hydrochloride inhibits SIRT2 activity (IC50: 2 μM). Nicotinamide also inhibits SIRT1. Nicotinamide increases cellular NAD+, ATP, ROS levels. Nicotinamide inhibits tumor growth and improves survival. Nicotinamide also has anti-HBV activity[1][2][3][4].

   

Benzoic acid

ScavengePore(TM) benzoic acid, macroporous, 40-70 mesh, extent of labeling: 0.5-1.5 mmol per g loading

C7H6O2 (122.0368)


Benzoic acid appears as a white crystalline solid. Slightly soluble in water. The primary hazard is the potential for environmental damage if released. Immediate steps should be taken to limit spread to the environment. Used to make other chemicals, as a food preservative, and for other uses. Benzoic acid is a compound comprising a benzene ring core carrying a carboxylic acid substituent. It has a role as an antimicrobial food preservative, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a plant metabolite, a human xenobiotic metabolite, an algal metabolite and a drug allergen. It is a conjugate acid of a benzoate. A fungistatic compound that is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid. As the sodium salt form, sodium benzoate is used as a treatment for urea cycle disorders due to its ability to bind amino acids. This leads to excretion of these amino acids and a decrease in ammonia levels. Recent research shows that sodium benzoate may be beneficial as an add-on therapy (1 gram/day) in schizophrenia. Total Positive and Negative Syndrome Scale scores dropped by 21\\\\\% compared to placebo. Benzoic acid is a Nitrogen Binding Agent. The mechanism of action of benzoic acid is as an Ammonium Ion Binding Activity. Benzoic acid, C6H5COOH, is a colourless crystalline solid and the simplest aromatic carboxylic acid. Benzoic acid occurs naturally free and bound as benzoic acid esters in many plant and animal species. Appreciable amounts have been found in most berries (around 0.05\\\\\%). Cranberries contain as much as 300-1300 mg free benzoic acid per kg fruit. Benzoic acid is a fungistatic compound that is widely used as a food preservative. It often is conjugated to glycine in the liver and excreted as hippuric acid. Benzoic acid is a byproduct of phenylalanine metabolism in bacteria. It is also produced when gut bacteria process polyphenols (from ingested fruits or beverages). A fungistatic compound that is widely used as a food preservative. It is conjugated to GLYCINE in the liver and excreted as hippuric acid. See also: Salicylic Acid (active moiety of); Benzoyl Peroxide (active moiety of); Sodium Benzoate (active moiety of) ... View More ... Widespread in plants especies in essential oils and fruits, mostly in esterified formand is also present in butter, cooked meats, pork fat, white wine, black and green tea, mushroom and Bourbon vanilla. It is used in foodstuffs as antimicrobial and flavouring agent and as preservative. In practical food preservation, the Na salt of benzoic acid is the most widely used form (see MDQ71-S). The antimicrobial activity comprises a wide range of microorganisms, particularly yeasts and moulds. Undissociated benzoic acid is more effective than dissociated, thus the preservative action is more efficient in acidic foodstuffs. Typical usage levels are 500-2000 ppm. Benzoic acid is found in many foods, some of which are animal foods, common grape, lovage, and fruits. Benzoic acid, C6H5COOH, is a colourless crystalline solid and the simplest aromatic carboxylic acid. Benzoic acid occurs naturally free and bound as benzoic acid esters in many plant and animal species. Appreciable amounts have been found in most berries (around 0.05\\\\\%). Cranberries contain as much as 300-1300 mg free benzoic acid per kg fruit. Benzoic acid is a fungistatic compound that is widely used as a food preservative. It often is conjugated to glycine in the liver and excreted as hippuric acid. Benzoic acid is a byproduct of phenylalanine metabolism in bacteria. It is also produced when gut bacteria process polyphenols (from ingested fruits or beverages). It can be found in Serratia (PMID:23061754). Benzoic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=65-85-0 (retrieved 2024-06-28) (CAS RN: 65-85-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Benzoic acid is an aromatic alcohol existing naturally in many plants and is a common additive to food, drinks, cosmetics and other products. It acts as preservatives through inhibiting both bacteria and fungi. Benzoic acid is an aromatic alcohol existing naturally in many plants and is a common additive to food, drinks, cosmetics and other products. It acts as preservatives through inhibiting both bacteria and fungi.

   

4-Hydroxybenzaldehyde

4-hydroxybenzaldehyde

C7H6O2 (122.0368)


4-Hydroxybenzaldehyde, also known as 4-formylphenol or 4-hydroxybenzenecarbonal, belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. A hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. 4-Hydroxybenzaldehyde exists in all living organisms, ranging from bacteria to humans. 4-Hydroxybenzaldehyde is a sweet, almond, and balsam tasting compound. 4-Hydroxybenzaldehyde is found, on average, in the highest concentration within vinegars and oats. 4-Hydroxybenzaldehyde has also been detected, but not quantified, in several different foods, such as cardoons, colorado pinyons, oyster mushrooms, common chokecherries, and potato. This could make 4-hydroxybenzaldehyde a potential biomarker for the consumption of these foods. 4-hydroxybenzaldehyde is a hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. It has a role as a plant metabolite, a mouse metabolite and an EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor. 4-Hydroxybenzaldehyde is a natural product found in Ficus septica, Visnea mocanera, and other organisms with data available. Occurs naturally combined in many glycosides. Constituent of vanillin. Isol. in free state from opium poppy (Papaver somniferum) A hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. 4-Hydroxybenzaldehyde. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=123-08-0 (retrieved 2024-07-02) (CAS RN: 123-08-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). p-Hydroxybenzaldehyde is a one of the major components in vanilla aroma, with antagonistic effect on GABAA receptor of the α1β2γ2S subtype at high concentrations. p-Hydroxybenzaldehyde is a one of the major components in vanilla aroma, with antagonistic effect on GABAA receptor of the α1β2γ2S subtype at high concentrations. p-Hydroxybenzaldehyde is a one of the major components in vanilla aroma, with antagonistic effect on GABAA receptor of the α1β2γ2S subtype at high concentrations.

   

3-Hydroxybenzaldehyde

Benzaldehyde, 3-hydroxy-

C7H6O2 (122.0368)


3-hydroxybenzaldehyde is a hydroxybenzaldehyde carrying a hydroxy substituent at position 3. 3-Hydroxybenzaldehyde is a natural product found in Rhytidoponera metallica, Marchantia polymorpha, and other organisms with data available. 3-Hydroxybenzaldehyde, also known as 3-hydroxybenzaldehyde or m-hydroxybenzaldehyde, is an organic compound belonging to the class of aromatic aldehydes. Its chemical formula is C7H6O2 and it is characterized by a benzene ring with a hydroxyl group (-OH) and an aldehyde group (-CHO) attached at the meta position on the ring. Biologically, 3-hydroxybenzaldehyde has been found to possess several interesting properties: 1. **Antioxidant Activity**: It exhibits antioxidant properties, which means it can neutralize harmful free radicals in the body. This can be beneficial in reducing oxidative stress, which is associated with various diseases and aging. 2. **Antimicrobial Effects**: 3-Hydroxybenzaldehyde has shown antimicrobial activity against a range of microorganisms, including bacteria and fungi. This makes it a potential candidate for the development of new antimicrobial agents. 3. **Anti-inflammatory Properties**: Some studies have indicated that this compound may have anti-inflammatory effects, which could be useful in the treatment of inflammatory conditions. 4. **Cytotoxicity**: It has been observed to have cytotoxic effects on certain types of cancer cells, suggesting a potential role in cancer therapy. However, more research is needed in this area. 5. **Enzyme Inhibition**: 3-Hydroxybenzaldehyde can inhibit the activity of certain enzymes, which may have implications in the management of conditions where these enzymes play a pathological role. It's important to note that while 3-hydroxybenzaldehyde has these biological properties, its use in practical applications, especially in a medical context, is still largely experimental and requires further research. The compound's effects and safety profile need to be thoroughly evaluated before it can be considered for widespread use in therapeutic or preventive treatments. 3-Hydroxybenzaldehyde. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=100-83-4 (retrieved 2024-08-06) (CAS RN: 100-83-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). 3-Hydroxybenzaldehyde?is a precursor compound for phenolic compounds, such as Protocatechualdehyde (HY-N0295). 3-Hydroxybenzaldehyde is a substrate of aldehyde dehydrogenase (ALDH) in rats and humans (ALDH2). 3-Hydroxybenzaldehyde has vasculoprotective effects?in vitro and in vivo[1]. 3-Hydroxybenzaldehyde?is a precursor compound for phenolic compounds, such as Protocatechualdehyde (HY-N0295). 3-Hydroxybenzaldehyde is a substrate of aldehyde dehydrogenase (ALDH) in rats and humans (ALDH2). 3-Hydroxybenzaldehyde has vasculoprotective effects?in vitro and in vivo[1]. 3-Hydroxybenzaldehyde?is a precursor compound for phenolic compounds, such as Protocatechualdehyde (HY-N0295). 3-Hydroxybenzaldehyde is a substrate of aldehyde dehydrogenase (ALDH) in rats and humans (ALDH2). 3-Hydroxybenzaldehyde has vasculoprotective effects?in vitro and in vivo[1].

   

4-Ethylphenol

4-Ethylphenol, sodium salt

C8H10O (122.0732)


4-Ethylphenol belongs to the class of organic compounds known as 1-hydroxy-4-alkyl benzenoids. These are phenols that are substituted by an alkyl group at the para-position. 4-Ethylphenol exists in all living species, ranging from bacteria to humans. 4-Ethylphenol is an alcohol tasting compound. 4-Ethylphenol has been detected, but not quantified, in several different foods, such as arabica coffee, beers, corns, milk (cow), and red raspberries. 4-Ethylphenol is a potentially toxic compound, capable of producing respiratory distress, cardiovascular collapse, shock, ventricular tachycardia, and coma in an adult. Liver, lung, central nervous system and renal injury may also occur. In case of exposure to eyes, irrigate exposed eyes with copious amounts of room temperature water for at least 15 minutes. Monitor for respiratory distress in case of inhalation exposure. Systemic manifestations of toxicity may include nausea, vomiting, diarrhea, dyspnea, tachypnea, pallor, and profuse sweating. 4-Ethylphenol (4-EP) is a phenolic compound produced in wine and beer by the spoilage yeast Brettanomyces. 4-Ethylphenol is found in many foods, some of which are red raspberry, beer, arabica coffee, and corn. 4-Ethylphenol is a volatile phenolic compound associated with off-odour in wine. 4-Ethylphenol is a volatile phenolic compound associated with off-odour in wine.

   

Erythritol

1,2,3,4-Butanetetrol,(2R,3R)-rel-

C4H10O4 (122.0579)


Erythritol is a sugar alcohol (or polyol), used as a food additive and sugar substitute. It is naturally occurring and is made from corn using enzymes and fermentation. Its formula is C4H10O4, or HO(CH2)(CHOH)2(CH2)OH; specifically, one particular stereoisomer with that formula. Erythritol is 60–70\\\\\% as sweet as sucrose (table sugar), yet it is almost noncaloric and does not affect blood sugar or cause tooth decay. Erythritol occurs widely in nature and has been found to occur naturally in several foods including wine, sake, beer, watermelon, pear, grape, and soy sauce. Evidence indicates that erythritol also exists endogenously in the tissues and body fluids of humans and animals. Erythritol is absorbed from the proximal intestine by passive diffusion in a manner similar to that of many low molecular weight organic molecules which do not have associated active transport systems. The rate of absorption is related to their molecular size. It passes through the intestinal membranes at a faster rate than larger molecules such as mannitol or glucose. In diabetics, erythritol has also been shown to be rapidly absorbed and excreted unchanged in the urine. Following absorption, ingested erythritol is rapidly distributed throughout the body and has been reported to occur in hepatocytes, pancreatic cells, and vascular smooth muscle cells. Erythritol also has been reported to cross the human placenta and to pass slowly from the plasma into the brain and cerebrospinal fluid (PMID:9862657). Erythritol is found to be associated with ribose-5-phosphate isomerase deficiency, which is an inborn error of metabolism. Bulk sweetener with good taste props. Not metabolised, excreted unchanged in urine. Less sweet than sucrose. Use not yet permitted in most countries (1997). GRAS status for use as a sweetener, thickener, stabiliser, humectant, etc. in food meso-Erythritol is a sugar alcohol that occurs naturally in a variety of foods (e.g., pear, watermelon), is 60-80\\% as sweet as sucrose, and is an approved low-calorie sweetener food additive[1]. meso-Erythritol is a sugar alcohol that occurs naturally in a variety of foods (e.g., pear, watermelon), is 60-80\% as sweet as sucrose, and is an approved low-calorie sweetener food additive[1].

   

2,4-Dimethylphenol

2,4-Dimethylphenol titanium (+4)

C8H10O (122.0732)


   

2-Hydroxybenzaldehyde

2-Hydroxy-1-benzaldehyde

C7H6O2 (122.0368)


2-Hydroxybenzaldehyde, also known as salicylal or O-formylphenol, belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. 2-Hydroxybenzaldehyde is a cinnamon, cooling, and medical tasting compound. 2-Hydroxybenzaldehyde is found, on average, in the highest concentration within peppermints. 2-Hydroxybenzaldehyde has also been detected, but not quantified, in several different foods, such as common buckwheats, garden tomato (var.), herbs and spices, and tea. This could make 2-hydroxybenzaldehyde a potential biomarker for the consumption of these foods. 2-Hydroxybenzaldehyde is a potentially toxic compound. Present in cinnamon (Cinnamomum versum). Flavouring ingredient. 2-Hydroxybenzaldehyde is found in many foods, some of which are garden tomato (variety), herbs and spices, common buckwheat, and tea.

   

Isonicotinamide

Pyridine-4-carboxylic acid amide

C6H6N2O (122.048)


KEIO_ID I051

   

Picolinamide

pyridine-2-carboximidic acid

C6H6N2O (122.048)


KEIO_ID P099

   

Chlormequat

Chlormequat

[C5H13ClN]+ (122.0736)


D006133 - Growth Substances > D010937 - Plant Growth Regulators CONFIDENCE standard compound; INTERNAL_ID 4131

   

2-Phenylethanol

Phenethyl alcohol, 8ci, ban

C8H10O (122.0732)


2-Phenylethanol, also known as benzeneethanol or benzyl carbinol, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylethanol exists in all living species, ranging from bacteria to humans. 2-Phenylethanol is a bitter, floral, and honey tasting compound. 2-Phenylethanol is found, on average, in the highest concentration within a few different foods, such as red wines, black walnuts, and white wines and in a lower concentration in grape wines, sweet basils, and peppermints. 2-Phenylethanol has also been detected, but not quantified, in several different foods, such as asparagus, allspices, fruits, horned melons, and lemons. 2-Phenylethanol, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, pervasive developmental disorder not otherwise specified, and autism. 2-phenylethanol has also been linked to the inborn metabolic disorder celiac disease. A primary alcohol that is ethanol substituted by a phenyl group at position 2. Flavouring ingredient. Component of ylang-ylang oil. 2-Phenylethanol is found in many foods, some of which are hickory nut, arrowhead, allspice, and nance. C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D000890 - Anti-Infective Agents D010592 - Pharmaceutic Aids D004202 - Disinfectants 2-Phenylethanol (Phenethyl alcohol), extracted from rose, carnation, hyacinth, Aleppo pine, orange blossom and other organisms, is a colourless liquid. It has a pleasant floral odor and also an autoantibiotic produced by the fungus Candida albicans[1]. It is used as an additive in cigarettes and also used as a preservative in soaps due to its stability in basic conditions. 2-Phenylethanol (Phenethyl alcohol), extracted from rose, carnation, hyacinth, Aleppo pine, orange blossom and other organisms, is a colourless liquid. It has a pleasant floral odor and also an autoantibiotic produced by the fungus Candida albicans[1]. It is used as an additive in cigarettes and also used as a preservative in soaps due to its stability in basic conditions.

   

3-Mercaptolactic acid

(R)-2-hydroxy-3-mercaptopropanoic acid

C3H6O3S (122.0038)


3-Mercaptolactic acid is a thiol that has been confirmed to be found in urine (PMID 8852041). [HMDB] 3-Mercaptolactic acid is a thiol that has been confirmed to be found in urine (PMID 8852041).

   

4-Methylbenzyl alcohol

1-Hydroxymethyl-4-methylbenzene

C8H10O (122.0732)


4-Methylbenzyl alcohol is a cosmetic and flavouring ingredient [CCD]. Cosmetic and flavouring ingredient [CCD]

   

2-Methylbenzyl alcohol

2-Methylbenzyl alcohol

C8H10O (122.0732)


   

3-METHYLBENZYL ALCOHOL

3-METHYLBENZYL ALCOHOL

C8H10O (122.0732)


   

1-Phenylethanol

(1)-alpha-Methylbenzyl alcohol

C8H10O (122.0732)


1-Phenylethanol is a flavouring agent. It is found in many foods, some of which are onion-family vegetables, herbs and spices, nuts, and fruits. (±)-1-Phenylethanol is a flavouring agent

   

2-Ethylphenol

O-Ethylphenol

C8H10O (122.0732)


2-ethylphenol, also known as phlorol or 1-ethyl-2-hydroxybenzene, is a member of the class of compounds known as 1-hydroxy-4-unsubstituted benzenoids. 1-hydroxy-4-unsubstituted benzenoids are phenols that are unsubstituted at the 4-position. 2-ethylphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-ethylphenol can be found in arabica coffee, which makes 2-ethylphenol a potential biomarker for the consumption of this food product. Ethylphenol may refer to: 2-Ethylphenol 3-Ethylphenol 4-Ethylphenol .

   

3-Ethylphenol

3-Ethyl-phenol

C8H10O (122.0732)


3-Ethylphenol belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group. 3-Ethylphenol is a musty tasting compound. 3-Ethylphenol has been detected, but not quantified, in cauliflowers. This could make 3-ethylphenol a potential biomarker for the consumption of these foods. 3-Ethylphenol is a potentially toxic compound. CONFIDENCE standard compound; INTERNAL_ID 451; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5500; ORIGINAL_PRECURSOR_SCAN_NO 5498 CONFIDENCE standard compound; INTERNAL_ID 451; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5481; ORIGINAL_PRECURSOR_SCAN_NO 5477 CONFIDENCE standard compound; INTERNAL_ID 451; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5508; ORIGINAL_PRECURSOR_SCAN_NO 5504 CONFIDENCE standard compound; INTERNAL_ID 451; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5517; ORIGINAL_PRECURSOR_SCAN_NO 5515 CONFIDENCE standard compound; INTERNAL_ID 451; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5505; ORIGINAL_PRECURSOR_SCAN_NO 5503 CONFIDENCE standard compound; INTERNAL_ID 451; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5508; ORIGINAL_PRECURSOR_SCAN_NO 5507 Flavouring compound [Flavornet]

   

Tropolone

2-Hydroxy-2,4,6-cycloheptatrien-1-one

C7H6O2 (122.0368)


Tropolone, a ?tropone derivative with a?hydroxyl group?in the 2-position, is a precursor?of manyazulene derivatives such as?methyl 2-methylazulene-1-carboxylate[1]. Tropolone is a potent inhibitor of mushroom tyrosinase with a IC50 of 0.4 μM, and the inhibition can be reversed by dialysis or by excess CU2+[2].

   

Phenylboronic acid

Benzeneboronic acid

C6H7BO2 (122.0539)


   

1,3-Propane sultone

1,2λ⁶-oxathiolane-2,2-dione

C3H6O3S (122.0038)


   

D-Threitol

Threitol, ((r*,r*)-(+-))-isomer

C4H10O4 (122.0579)


D-Threitol can be regarded as the main end product of D-xylose metabolism in hummans. Threitol is a C4-polyol (tetritol); the total C4-polyol concentration of threitol decreases with age. Several inborn errors of metabolism with abnormal polyol concentrations in body fluids are known to date (such as pentosuria and galactosemia). Most of these defects can be diagnosed by the assessment of urinary concentrations of polyols. Several studies have revealed that urinary levels of some polyols may vary in diseases associated with carbohydrate metabolism derangements such as diabetes mellitus and uremia. The abnormal occurrence of various polyols in diseases with a specific enzyme deficiency such as pentosuria and galactosemia has also been reported (PMID:908147, 16435188, 14988808). Moreover, D-Threitol is found to be associated with ribose-5-phosphate isomerase deficiency, which is also an inborn error of metabolism. Threitol in the urine is a biomarker for the consumption of apples and other fruits. Found in the edible fungus Armillaria mellea. Constituent of jute (Corchorus capsularis and Corchorus olitorius (Jews mallow)), and the pigeon pea plant (Cajanus cajan). Threitol in the urine is a biomarker for the consumption of apples and other fruits. D-threitol serves as a antifreeze agent in the Alaskan beetle Upis ceramboides. D-threitol serves as a antifreeze agent in the Alaskan beetle Upis ceramboides.

   

(S)-1-Phenylethanol

(S)-1-Phenethyl alcohol

C8H10O (122.0732)


The (S)-enantiomer of 1-phenylethanol. (S)-(-)-Phenylethanol is an endogenous metabolite.

   

Methyl propyl disulfide

Methyl propyl disulfide, >=95\\%, FG

C4H10S2 (122.0224)


Constituent of chive (Allium schoenoprasum) and other Allium subspecies Flavouring component of onion oiland is also present in cooked cabbage, French fried potato, cooked beef, roasted peanut, brussel sprouts and tomato. Methyl propyl disulfide is found in many foods, some of which are potato, nuts, chives, and brassicas. Methyl propyl disulfide is found in animal foods. Methyl propyl disulfide is a constituent of chive (Allium schoenoprasum) and other Allium species Methyl propyl disulfide is a flavouring component of onion oil. Also present in cooked cabbage, French fried potato, cooked beef, roasted peanut, brussel sprouts and tomato Methyl propyl disulfide is an organic disulfide. Methyl propyl disulfide is a natural product found in Azadirachta indica, Allium chinense, and other organisms with data available. Methyl propyl disulfide is an volatile sulfur-containing compound produced in garlic and onions with anticaner effect[1][2]. Methyl propyl disulfide is an volatile sulfur-containing compound produced in garlic and onions with anticaner effect[1][2].

   

1-Methoxy-4-methylbenzene

InChI=1/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H

C8H10O (122.0732)


1-Methoxy-4-methylbenzene, also known as 4-methoxy-toluene or 4-methyl anisole, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1-Methoxy-4-methylbenzene is a camphoraceous, cedar, and cresol tasting compound. 1-methoxy-4-methylbenzene has been detected, but not quantified, in a few different foods, such as garden tomato, herbs and spices, and milk and milk products. Isolated from ylang-ylang, cananga and other essential oilsand is also present in tomato and Camembert cheese. Flavouring ingredient. 1-Methoxy-4-methylbenzene is found in milk and milk products, herbs and spices, and garden tomato. 1-Methoxy-4-methylbenzene is a member of methoxybenzenes. 1-Methoxy-4-methylbenzene is a natural product found in Cananga odorata, Mimusops elengi, and other organisms with data available.

   

2,5-Dimethylphenol

1,4-Dimethyl-2-hydroxybenzene

C8H10O (122.0732)


Present in coffee and whisky. Flavouring ingredient. 2,5-Dimethylphenol is found in arabica coffee, alcoholic beverages, and coffee and coffee products. 2,5-Dimethylphenol is found in alcoholic beverages. 2,5-Dimethylphenol is present in coffee and whisky. 2,5-Dimethylphenol is a flavouring ingredien

   

2-Acetylpyrazine

1-(1,4-Dihydro-2-pyrazinyl)ethanone

C6H6N2O (122.048)


2-Acetylpyrazine is a flavouring ingredient. 2-Acetylpyrazine is a component of roasted sesame seed arom Flavouring ingredient. Component of roasted sesame seed aroma Acetylpyrazine (2-Acetylpyrazine) is used to form many polycyclic compounds, as useful structures in pharmaceuticals and perfumes. Acetylpyrazine is a component of the folates (vitamin B compounds)[1].

   

1-Methoxy-2-methylbenzene

Methyl O-methylphenyl ether

C8H10O (122.0732)


1-Methoxy-2-methylbenzene is a flavouring ingredien Flavouring ingredient 2-Methylanisole is a monomethoxybenzene and acts as an intermediate for the preparation of compounds with methylhydroquinone core [1].

   

Diethyl disulfide

1-(Ethyldisulfanyl)ethane

C4H10S2 (122.0224)


Diethyl disulfide, also known as 1,1-dithiodiethane or 3,4-dithiahexane, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R where R and R are both alkyl groups. Diethyl disulfide is possibly neutral. Diethyl disulfide is a garlic and greasy tasting compound. Diethyl disulfide has been detected, but not quantified, in cabbages and fruits. Present in durian fruit. Diethyl disulfide is found in fruits.

   

3,4-Dimethylphenol

3,4-Dimethylphenol, potassium salt

C8H10O (122.0732)


3,4-Dimethylphenol, also known as 1,3,4-xylenol or 3,4-DMP, belongs to the class of organic compounds known as para cresols. Para cresols are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4. 3,4-Dimethylphenol is a dry and flat tasting compound. 3,4-Dimethylphenol has been detected, but not quantified, in coffee and coffee products and herbs and spices. This could make 3,4-dimethylphenol a potential biomarker for the consumption of these foods. 3,4-Dimethylphenol is a potentially toxic compound.

   

2,3-Dimethylphenol

3-Hydroxy-O-xylene

C8H10O (122.0732)


2,3-dimethylphenol is a member of the class of compounds known as ortho cresols. Ortho cresols are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. 2,3-dimethylphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2,3-dimethylphenol has a chemical, musty, and phenolic taste. 2,3-Dimethylphenol is a constituent of Valerianella locusta (corn salad)

   

2,6-Dimethylphenol

1-Hydroxy-2, 6-dimethylbenzene

C8H10O (122.0732)


2,6-Dimethylphenol is found in alcoholic beverages. 2,6-Dimethylphenol is present in whisky and coffee. 2,6-Dimethylphenol is a flavouring ingredien Present in whisky and coffee. Flavouring ingredient. 2,6-Dimethylphenol is found in alcoholic beverages and coffee and coffee products.

   

2,3-Butanedithiol

2,3-Dimercaptobutane

C4H10S2 (122.0224)


2,3-Butanedithiol is a flavouring agent Flavouring agent

   

1,2-Bis(methylthio)ethane

Ethane, 1,2-bis(methylthio)- (9ci)

C4H10S2 (122.0224)


1,2-bis(methylthio)ethane is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

   

3-(2-Furanyl)-2-propenal

(2Z)-3-(furan-2-yl)prop-2-enal

C7H6O2 (122.0368)


3-(2-Furanyl)-2-propenal is found in alcoholic beverages. 3-(2-Furanyl)-2-propenal is present in rum and coffee. 3-(2-Furanyl)-2-propenal is a flavouring ingredient. Present in rum and coffee. Flavouring ingredient. 3-(2-Furanyl)-2-propenal is found in alcoholic beverages and coffee and coffee products.

   

(±)-1,3-Butanedithiol

(±)-1,3-Butanedithiol

C4H10S2 (122.0224)


1,3-Butanedithiol is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]"). Flavouring agent

   

1,2-Butanedithiol

1-Ethyl-1,2-ethanedithiol

C4H10S2 (122.0224)


(±)-1,2-Butanedithiol is a flavouring agent. It is used as a food additive

   

Thiodiglycol

2-[(2-Hydroxyethyl)sulphanyl]ethan-1-ol

C4H10O2S (122.0401)


Thiodiglycol, or bis(2-hydroxyethyl)sulfide (also known as 2,2-thiodiethanol or TDE), is a viscous, clear to pale-yellow liquid used as a solvent. Its chemical formula is C4H10O2S, or HOCH2CH2SCH2CH2OH. It is miscible with acetone, alcohols, and chloroform. It is soluble in benzene, ether, and tetrachloromethane. C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D004791 - Enzyme Inhibitors

   

1,3-Benzodioxole

1,2-(Methylenedioxy)benzene

C7H6O2 (122.0368)


   

Para-Nitrophenyl

6-nitrocyclohexa-2,3,5-trien-1-yl

C6H4NO2 (122.0242)


   

3-Aminopicolinaldehyde

3-Amino-2-pyridinecarboxaldehyde

C6H6N2O (122.048)


   

3,5-Dimethylphenol

1,5-Dimethyl-3-hyperoxybenzene

C8H10O (122.0732)


3,5-dimethylphenol, also known as 1,3,5-xylenol or 1,5-dimethyl-3-hyperoxybenzene, is a member of the class of compounds known as meta cresols. Meta cresols are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively. 3,5-dimethylphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3,5-dimethylphenol can be synthesized from m-xylene. 3,5-dimethylphenol can also be synthesized into 4-chloro-3,5-dimethylphenol and XMC. 3,5-dimethylphenol can be found in tamarind, which makes 3,5-dimethylphenol a potential biomarker for the consumption of this food product.

   

Diethyl sulfone

3,4-Dipropionylhelveticosol

C4H10O2S (122.0401)


   

Ethanediperoxoic acid

Ethanediperoxoic acid

C2H2O6 (121.9851)


   

Phenetole

Phenyl ethyl alcohol

C8H10O (122.0732)


   

Ethylxanthate

ethyl sulfanylmethanethioate

C3H6OS2 (121.986)


D000890 - Anti-Infective Agents

   

Imidazotetrazine

5H-imidazo[4,5-e][1,2,3,4]tetrazine

C3H2N6 (122.0341)


   

Peroxydicarbonic acid

Carboxyoxy hydrogen carbonic acid

C2H2O6 (121.9851)


   

Propyl chloroformate

chloro(propoxy)methanone

C4H7ClO2 (122.0135)


   

Pyridine-2-aldoxime

N-[(pyridin-2-yl)methylidene]hydroxylamine

C6H6N2O (122.048)


   

2-(Nitrosomethyl)pyridine

2-(Nitrosomethyl)pyridine

C6H6N2O (122.048)


   

1-Sulfonylurea

N-(dioxo-lambda6-sulfanylidene)carbamimidic acid

CH2N2O3S (121.9786)


   

Oxalates

diazaniumyl oxalate

C2H6N2O4 (122.0328)


Oxalates is slightly soluble (in water) and a moderately basic compound (based on its pKa). Oxalates can be found in cocoa bean and purslane, which makes oxalates a potential biomarker for the consumption of these food products. Oxalate (IUPAC: ethanedioate) is the dianion with the formula C 2O2‚àí 4, also written (COO)2‚àí 2. Either name is often used for derivatives, such as salts of oxalic acid, for example sodium oxalate Na2C2O4, or dimethyl oxalate ((CH3)2C2O4). Oxalate also forms coordination compounds where it is sometimes abbreviated as ox . Oxalates is slightly soluble (in water) and a moderately basic compound (based on its pKa). Oxalates can be found in cocoa bean and purslane, which makes oxalates a potential biomarker for the consumption of these food products. Oxalate (IUPAC: ethanedioate) is the dianion with the formula C 2O2− 4, also written (COO)2− 2. Either name is often used for derivatives, such as salts of oxalic acid, for example sodium oxalate Na2C2O4, or dimethyl oxalate ((CH3)2C2O4). Oxalate also forms coordination compounds where it is sometimes abbreviated as ox .

   

benzylmethyl ether

(Methoxymethyl)benzene

C8H10O (122.0732)


Flavouring compound [Flavornet]

   

Methylenomycin B

Methylenomycin B

C8H10O (122.0732)


   

p-Toluquinone

2-Methylcyclohexa-2,5-diene-1,4-dione

C7H6O2 (122.0368)


   

1,3-Dimethylbenzene

1,3-Dimethylbenzene

C8H10O (122.0732)


   

3-Methylanisole

3-Methylanisole

C8H10O (122.0732)


   

Benzyl methyl ether

methoxymethylbenzene

C8H10O (122.0732)


Benzyl methyl ether has been reported in Gastrodia elata and Uvaria chamae Benzyl methyl ether. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=538-86-3 (retrieved 2024-12-11) (CAS RN: 538-86-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

succinyl fluoride

succinyl fluoride

C4H4F2O2 (122.0179)


   

6-Methyl-5-hepten-3-yn-2-one|6-methylhept-5-en-3-yn-2-one|taxifolione

6-Methyl-5-hepten-3-yn-2-one|6-methylhept-5-en-3-yn-2-one|taxifolione

C8H10O (122.0732)


   

3,5-DIMETHYLPHENOL

3,5-DIMETHYLPHENOL

C8H10O (122.0732)


   

2,4,7-octatrienal

2,4,7-octatrienal

C8H10O (122.0732)


   

2-(Methyldisulfanyl)propane

2-(Methyldisulfanyl)propane

C4H10S2 (122.0224)


   

PHENYL FORMATE

PHENYL FORMATE

C7H6O2 (122.0368)


   

thiobenzaldehyde

thiobenzaldehyde

C7H6S (122.019)


   

dithiolan-4-ol

dithiolan-4-ol

C3H6OS2 (121.986)


   

Hydroperoxydiethyl peroxide

Hydroperoxydiethyl peroxide

C4H10O4 (122.0579)


   

Phenylethyl alcohol

Phenylethyl alcohol

C8H10O (122.0732)


C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D000890 - Anti-Infective Agents D010592 - Pharmaceutic Aids D004202 - Disinfectants 2-Phenylethanol (Phenethyl alcohol), extracted from rose, carnation, hyacinth, Aleppo pine, orange blossom and other organisms, is a colourless liquid. It has a pleasant floral odor and also an autoantibiotic produced by the fungus Candida albicans[1]. It is used as an additive in cigarettes and also used as a preservative in soaps due to its stability in basic conditions. 2-Phenylethanol (Phenethyl alcohol), extracted from rose, carnation, hyacinth, Aleppo pine, orange blossom and other organisms, is a colourless liquid. It has a pleasant floral odor and also an autoantibiotic produced by the fungus Candida albicans[1]. It is used as an additive in cigarettes and also used as a preservative in soaps due to its stability in basic conditions.

   

Tropolone

InChI=1/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9

C7H6O2 (122.0368)


Tropolone is a cyclic ketone that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2. It is a toxin produced by the agricultural pathogen Burkholderia plantarii. It has a role as a bacterial metabolite, a toxin and a fungicide. It is a cyclic ketone, an enol and an alpha-hydroxy ketone. It derives from a hydride of a cyclohepta-1,3,5-triene. A seven-membered aromatic ring compound. It is structurally related to a number of naturally occurring antifungal compounds (ANTIFUNGAL AGENTS). A cyclic ketone that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2. It is a toxin produced by the agricultural pathogen Burkholderia plantarii. Tropolone, a ?tropone derivative with a?hydroxyl group?in the 2-position, is a precursor?of manyazulene derivatives such as?methyl 2-methylazulene-1-carboxylate[1]. Tropolone is a potent inhibitor of mushroom tyrosinase with a IC50 of 0.4 μM, and the inhibition can be reversed by dialysis or by excess CU2+[2].

   

Nicotinamide

Nicotinamide

C6H6N2O (122.048)


MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; DFPAKSUCGFBDDF_STSL_0168_Niacinamide_0500fmol_180506_S2_LC02_MS02_161; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. Nicotinamide is a form of vitamin B3 or niacin. Nicotinamide Hydrochloride inhibits SIRT2 activity (IC50: 2 μM). Nicotinamide also inhibits SIRT1. Nicotinamide increases cellular NAD+, ATP, ROS levels. Nicotinamide inhibits tumor growth and improves survival. Nicotinamide also has anti-HBV activity[1][2][3][4]. Nicotinamide is a form of vitamin B3 or niacin. Nicotinamide Hydrochloride inhibits SIRT2 activity (IC50: 2 μM). Nicotinamide also inhibits SIRT1. Nicotinamide increases cellular NAD+, ATP, ROS levels. Nicotinamide inhibits tumor growth and improves survival. Nicotinamide also has anti-HBV activity[1][2][3][4]. Nicotinamide is a form of vitamin B3 or niacin. Nicotinamide Hydrochloride inhibits SIRT2 activity (IC50: 2 μM). Nicotinamide also inhibits SIRT1. Nicotinamide increases cellular NAD+, ATP, ROS levels. Nicotinamide inhibits tumor growth and improves survival. Nicotinamide also has anti-HBV activity[1][2][3][4].

   

Niacinamide

Nicotinamide

C6H6N2O (122.048)


Nicotinamide is a form of vitamin B3 or niacin. Nicotinamide Hydrochloride inhibits SIRT2 activity (IC50: 2 μM). Nicotinamide also inhibits SIRT1. Nicotinamide increases cellular NAD+, ATP, ROS levels. Nicotinamide inhibits tumor growth and improves survival. Nicotinamide also has anti-HBV activity[1][2][3][4]. Nicotinamide is a form of vitamin B3 or niacin. Nicotinamide Hydrochloride inhibits SIRT2 activity (IC50: 2 μM). Nicotinamide also inhibits SIRT1. Nicotinamide increases cellular NAD+, ATP, ROS levels. Nicotinamide inhibits tumor growth and improves survival. Nicotinamide also has anti-HBV activity[1][2][3][4]. Nicotinamide is a form of vitamin B3 or niacin. Nicotinamide Hydrochloride inhibits SIRT2 activity (IC50: 2 μM). Nicotinamide also inhibits SIRT1. Nicotinamide increases cellular NAD+, ATP, ROS levels. Nicotinamide inhibits tumor growth and improves survival. Nicotinamide also has anti-HBV activity[1][2][3][4].

   

p-Hydroxybenzaldehyde

p-Hydroxybenzaldehyde

C7H6O2 (122.0368)


p-Hydroxybenzaldehyde is a one of the major components in vanilla aroma, with antagonistic effect on GABAA receptor of the α1β2γ2S subtype at high concentrations. p-Hydroxybenzaldehyde is a one of the major components in vanilla aroma, with antagonistic effect on GABAA receptor of the α1β2γ2S subtype at high concentrations. p-Hydroxybenzaldehyde is a one of the major components in vanilla aroma, with antagonistic effect on GABAA receptor of the α1β2γ2S subtype at high concentrations.

   

Benzoic Acid

Benzoic Acid

C7H6O2 (122.0368)


Benzoic acid is an aromatic alcohol existing naturally in many plants and is a common additive to food, drinks, cosmetics and other products. It acts as preservatives through inhibiting both bacteria and fungi. Benzoic acid is an aromatic alcohol existing naturally in many plants and is a common additive to food, drinks, cosmetics and other products. It acts as preservatives through inhibiting both bacteria and fungi.

   

4-Hydroxybenzaldehyde

4-Hydroxybenzaldehyde

C7H6O2 (122.0368)


p-Hydroxybenzaldehyde is a one of the major components in vanilla aroma, with antagonistic effect on GABAA receptor of the α1β2γ2S subtype at high concentrations. p-Hydroxybenzaldehyde is a one of the major components in vanilla aroma, with antagonistic effect on GABAA receptor of the α1β2γ2S subtype at high concentrations. p-Hydroxybenzaldehyde is a one of the major components in vanilla aroma, with antagonistic effect on GABAA receptor of the α1β2γ2S subtype at high concentrations.

   

Threitol

1,2,3,4-Butanetetrol, (R*,R*)-

C4H10O4 (122.0579)


D-threitol serves as a antifreeze agent in the Alaskan beetle Upis ceramboides. D-threitol serves as a antifreeze agent in the Alaskan beetle Upis ceramboides.

   

2-Hydroxybenzaldehyde

2-Hydroxybenzaldehyde

C7H6O2 (122.0368)


   

Erythrit

rel-(2R,3S)-1,2,3,4-Butanetetrol

C4H10O4 (122.0579)


D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents The meso-diastereomer of butane-1,2,3,4-tetrol. meso-Erythritol is a sugar alcohol that occurs naturally in a variety of foods (e.g., pear, watermelon), is 60-80\\% as sweet as sucrose, and is an approved low-calorie sweetener food additive[1]. meso-Erythritol is a sugar alcohol that occurs naturally in a variety of foods (e.g., pear, watermelon), is 60-80\% as sweet as sucrose, and is an approved low-calorie sweetener food additive[1].

   

2-Acetylpyrazine

2-Acetylpyrazine

C6H6N2O (122.048)


MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; DBZAKQWXICEWNW-UHFFFAOYSA-N_STSL_0202_2-Acetylpyrazine_0125fmol_180831_S2_L02M02_11; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I.

   

Mesoeryhthritol

Mesoeryhthritol

C4H10O4 (122.0579)


   

D-Threitol

D-Threitol

C4H10O4 (122.0579)


The D-enantiomer of threitol. D-threitol serves as a antifreeze agent in the Alaskan beetle Upis ceramboides. D-threitol serves as a antifreeze agent in the Alaskan beetle Upis ceramboides.

   

1,2,3,4-Tetrahydroxybutane

1,2,3,4-Tetrahydroxybutane

C4H10O4 (122.0579)


   

S-1-PHENYLETHANOL

S-1-PHENYLETHANOL

C8H10O (122.0732)


   

benzoate

benzoate

C7H6O2 (122.0368)


   

Erythritol; LC-tDDA; CE10

Erythritol; LC-tDDA; CE10

C4H10O4 (122.0579)


   

Erythritol; LC-tDDA; CE20

Erythritol; LC-tDDA; CE20

C4H10O4 (122.0579)


   

Benzoic acid; LC-tDDA; CE10

Benzoic acid; LC-tDDA; CE10

C7H6O2 (122.0368)


   

NIACINAMIDE_major

NIACINAMIDE_major

C6H6N2O (122.048)


   

Sodium Benzoate

Sodium Benzoate

C7H6O2 (122.0368)


   

1-Phenylethanol

(±)-1-phenylethanol

C8H10O (122.0732)


(S)-(-)-Phenylethanol is an endogenous metabolite.

   

MESO-erythritol

1,2,3,4-Butanetetrol,(2R,3R)-rel-

C4H10O4 (122.0579)


   

thiodiglycol

thiodiglycol

C4H10O2S (122.0401)


A diol that is pentane-1,5-diol in which the methylene group at position 3 is replaced by a sulfur atom C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D004791 - Enzyme Inhibitors

   

3-Mercaptolactic acid

(R)-2-hydroxy-3-mercaptopropanoic acid

C3H6O3S (122.0038)


A (2R)-2-hydroxy monocarboxylic acid consisting of lactic acid having a sulfanyl group at the 3-position.

   

b-Mercaptolactic acid

b-Mercaptolactic acid

C3H6O3S (122.0038)


   

2,4,6-octatrienal

2,4,6-octatrienal

C8H10O (122.0732)


   

Ethyl disulphide

1-(Ethyldisulfanyl)ethane

C4H10S2 (122.0224)


   

P-Xylenol

1,4-Dimethyl-2-hydroxybenzene

C8H10O (122.0732)


   

UNII:69G298U39K

2,3-Dimercaptobutane

C4H10S2 (122.0224)


   

CH3Sch2ch2Sch3

Ethane, 1,2-bis(methylthio)- (9ci)

C4H10S2 (122.0224)


   

Acetylpyrazine

1-(1,4-Dihydro-2-pyrazinyl)ethanone

C6H6N2O (122.048)


Acetylpyrazine (2-Acetylpyrazine) is used to form many polycyclic compounds, as useful structures in pharmaceuticals and perfumes. Acetylpyrazine is a component of the folates (vitamin B compounds)[1].

   

Methyldithiopropane

1-(Methyldisulfanyl)propane

C4H10S2 (122.0224)


Methyl propyl disulfide is an volatile sulfur-containing compound produced in garlic and onions with anticaner effect[1][2]. Methyl propyl disulfide is an volatile sulfur-containing compound produced in garlic and onions with anticaner effect[1][2].

   

O-Methylanisol

Methyl O-methylphenyl ether

C8H10O (122.0732)


2-Methylanisole is a monomethoxybenzene and acts as an intermediate for the preparation of compounds with methylhydroquinone core [1].

   

p-methylanisol

Methyl p-methylphenyl ether

C8H10O (122.0732)


   

2,6-Xylenol

2,6-DIMETHYLPHENOL

C8H10O (122.0732)


   

m-2-Xylenol

1-Hydroxy-2, 6-dimethylbenzene

C8H10O (122.0732)


   

3,4-Xylenol

1-Hydroxy-3, 4-dimethylbenzene

C8H10O (122.0732)


   

&beta

(2Z)-3-(furan-2-yl)prop-2-enal

C7H6O2 (122.0368)


   

butane-1,3-dithiol

(±)-1,3-Butanedithiol

C4H10S2 (122.0224)


   

FEMA 3528

1-Ethyl-1,2-ethanedithiol

C4H10S2 (122.0224)


   

FAL 8:3

2E,4E,7-octatrienal

C8H10O (122.0732)


   

4-Pyrimidinecarboximidamide(9CI)

4-Pyrimidinecarboximidamide(9CI)

C5H6N4 (122.0592)


   

2-(chloromethoxy)-2-methylpropane

2-(chloromethoxy)-2-methylpropane

C5H11ClO (122.0498)


   

2-Methylpyrimidine-5-carbaldehyde

2-Methylpyrimidine-5-carbaldehyde

C6H6N2O (122.048)


   

1,1,2-TRIFLUORO-1,3-PENTADIENE

1,1,2-TRIFLUORO-1,3-PENTADIENE

C5H5F3 (122.0343)


   

Furylacrolein

2-Propenal,3-(2-furanyl)-, (2E)-

C7H6O2 (122.0368)


   

Isopropyl Methyl Sulfone

Isopropyl Methyl Sulfone

C4H10O2S (122.0401)


   

3-Amino-1-methyl-1H-pyrazole-4-carbonitrile

3-Amino-1-methyl-1H-pyrazole-4-carbonitrile

C5H6N4 (122.0592)


   

2-Chloroethyl Acetate

2-Chloroethyl Acetate

C4H7ClO2 (122.0135)


   

Bicyclo[2.2.1]heptan-2-one,3-methylene-

Bicyclo[2.2.1]heptan-2-one,3-methylene-

C8H10O (122.0732)


   

Bicyclo[2.2.2]oct-5-en-2-one

Bicyclo[2.2.2]oct-5-en-2-one

C8H10O (122.0732)


   

METHYL 2-FLUORO-3-HYDROXYPROPANOATE

METHYL 2-FLUORO-3-HYDROXYPROPANOATE

C4H7FO3 (122.0379)


   

3-(triazol-1-yl)propanenitrile

3-(triazol-1-yl)propanenitrile

C5H6N4 (122.0592)


   

3-(1,2,4-triazol-1-yl)propanenitrile

3-(1,2,4-triazol-1-yl)propanenitrile

C5H6N4 (122.0592)


   

3-PYRAZOLIDINONE HYDROCHLORIDE

3-PYRAZOLIDINONE HYDROCHLORIDE

C3H7ClN2O (122.0247)


   

phenetole

phenetole

C8H10O (122.0732)


   

2-chloro-2-methylpropionic acid

2-chloro-2-methylpropionic acid

C4H7ClO2 (122.0135)


   

3-Fluorostyrene

3-Fluorostyrene

C8H7F (122.0532)


   

ethyl chloroacetate

ethyl chloroacetate

C4H7ClO2 (122.0135)


   

2-AMINO-2-OXAZOLINE HYDROCHLORIDE

2-AMINO-2-OXAZOLINE HYDROCHLORIDE

C3H7ClN2O (122.0247)


   

(3,3-Difluorocyclobutyl)methanol

(3,3-Difluorocyclobutyl)methanol

C5H8F2O (122.0543)


   

Cyclopropanesulfonic acid

Cyclopropanesulfonic acid

C3H6O3S (122.0038)


   

PYRIMIDINE-5-CARBOXAMIDINE

PYRIMIDINE-5-CARBOXAMIDINE

C5H6N4 (122.0592)


   

2-Fluorostyrene

2-Fluorostyrene

C8H7F (122.0532)


   

2-(1-Methoxyethylidene)Malononitrile

2-(1-Methoxyethylidene)Malononitrile

C6H6N2O (122.048)


   

benzoic acid-13C

benzoic acid-13C

C7H6O2 (122.0368)


   

2-(2-sulfanylethoxy)ethanol

2-(2-sulfanylethoxy)ethanol

C4H10O2S (122.0401)


   

2-methylpropanimidamide hydrochloride

2-methylpropanimidamide hydrochloride

C4H11ClN2 (122.0611)


   

S,S-Dimethyl dithiocarbonate

S,S-Dimethyl dithiocarbonate

C3H6OS2 (121.986)


   

Methyl 3-cholorocaetate

Methyl 3-cholorocaetate

C4H7ClO2 (122.0135)


   

5-AMINOMETHYL-FURAN-2-CARBONITRILE

5-AMINOMETHYL-FURAN-2-CARBONITRILE

C6H6N2O (122.048)


   

1,3,2-Dioxathiane 2-oxide

1,3,2-Dioxathiane 2-oxide

C3H6O3S (122.0038)


   

1-Pyridazin-3-ylethanone

1-Pyridazin-3-ylethanone

C6H6N2O (122.048)


   

3-Amino-5-methyl-1H-pyrazole-4-carbonitrile

3-Amino-5-methyl-1H-pyrazole-4-carbonitrile

C5H6N4 (122.0592)


   

2-ETHYNYL-3-METHYL-THIOPHENE

2-ETHYNYL-3-METHYL-THIOPHENE

C7H6S (122.019)


   

4-Aminonicotinaldehyde

4-Aminonicotinaldehyde

C6H6N2O (122.048)


   

2-Cyano-4-fluoropyridine

2-Cyano-4-fluoropyridine

C6H3FN2 (122.028)


   

6-methylpyrazine-2-carboxyaldehyde

6-methylpyrazine-2-carboxyaldehyde

C6H6N2O (122.048)


   

5-amino-4-cyano-1-methyl-1,2-pyrazole

5-amino-4-cyano-1-methyl-1,2-pyrazole

C5H6N4 (122.0592)


   

3-chloro-2-methylpropionic acid

3-chloro-2-methylpropionic acid

C4H7ClO2 (122.0135)


   

4-methylpyrimidine-2-carbaldehyde

4-methylpyrimidine-2-carbaldehyde

C6H6N2O (122.048)


   

5-Chloro-2-pentanol

5-Chloro-2-pentanol

C5H11ClO (122.0498)


   

2-Chlorobutanoic acid

2-Chlorobutanoic acid

C4H7ClO2 (122.0135)


   

Isopropyl chloroformate

Isopropyl chloroformate

C4H7ClO2 (122.0135)


   

4-Chlorobutyric acid

4-Chlorobutyric acid

C4H7ClO2 (122.0135)


   

2-Methylpyrimidine-4-carbaldehyde

2-Methylpyrimidine-4-carbaldehyde

C6H6N2O (122.048)


   

UNII:FDN17EXK1J

UNII:FDN17EXK1J

C4H7ClO2 (122.0135)


   

PICOLINALDEHYDE OXIME

2-Pyridinecarbaldehyde oxime

C6H6N2O (122.048)


   

5H-PYRROLO[1,2-C]IMIDAZOL-7(6H)-ONE

5H-PYRROLO[1,2-C]IMIDAZOL-7(6H)-ONE

C6H6N2O (122.048)


   

5-(aminomethyl)furan-3-carbonitrile

5-(aminomethyl)furan-3-carbonitrile

C6H6N2O (122.048)


   

2-Cyano-5-fluoropyridine

2-Cyano-5-fluoropyridine

C6H3FN2 (122.028)


   

2-AMINO-4-METHYL-3-FURONITRILE

2-AMINO-4-METHYL-3-FURONITRILE

C6H6N2O (122.048)


   

1-cyclopentylprop-2-yn-1-one

1-cyclopentylprop-2-yn-1-one

C8H10O (122.0732)


   

benzenediazonium,hydroxide

benzenediazonium,hydroxide

C6H6N2O (122.048)


   

pyrazine-2-carboximidamide

pyrazine-2-carboximidamide

C5H6N4 (122.0592)


   

(2Z)-2-Butene-1,4-diamine dihydrochloride

(2Z)-2-Butene-1,4-diamine dihydrochloride

C4H11ClN2 (122.0611)


   

2,2-Difluorocyclopropanecarboxylic acid

2,2-Difluorocyclopropanecarboxylic acid

C4H4F2O2 (122.0179)


   

1-Chloro-4-methoxybutane

1-Chloro-4-methoxybutane

C5H11ClO (122.0498)


   

2-(Chloromethyl)-1,3-dioxolane

2-(Chloromethyl)-1,3-dioxolane

C4H7ClO2 (122.0135)


   

3-methylsulfanylpropane-1,2-diol

3-methylsulfanylpropane-1,2-diol

C4H10O2S (122.0401)


   

2-Aminonicotinaldehyde

2-Aminonicotinaldehyde

C6H6N2O (122.048)


   

(ethylenedioxy)dimethanol

(ethylenedioxy)dimethanol

C4H10O4 (122.0579)


   

Potassium trifluoro(methyl)borate

Potassium trifluoro(methyl)borate

CH3BF3K (121.9917)


   

L-Threitol

L-1,2,3,4-Butanetetraol

C4H10O4 (122.0579)


The L-enantiomer of threitol.

   

3-Chloro-2,2-dimethyl-1-propanol

3-Chloro-2,2-dimethyl-1-propanol

C5H11ClO (122.0498)


   

Silanetriol, propyl-, homopolymer

Silanetriol, propyl-, homopolymer

C3H10O3Si (122.0399)


   

Sodium 2,2,2-trifluoroethanolate

Sodium 2,2,2-trifluoroethanolate

C2H2F3NaO (121.9955)


   

formaldehyde,toluene

formaldehyde,toluene

C8H10O (122.0732)


   

diethylphosphinic acid

diethylphosphinic acid

C4H11O2P (122.0497)


   

3-AMINO PYRROLIDINE HYDROCHLORIDE

3-AMINO PYRROLIDINE HYDROCHLORIDE

C4H11ClN2 (122.0611)


   

dimethyl ethylphosphonite

dimethyl ethylphosphonite

C4H11O2P (122.0497)


   

1-(2-Chloroethoxy)propane

1-(2-Chloroethoxy)propane

C5H11ClO (122.0498)


   

4-Fluorostyrene

4-Fluorostyrene

C8H7F (122.0532)


   

4-Acetylpyrimidine

4-Acetylpyrimidine

C6H6N2O (122.048)


   

3,3-Bis(Fluoromethyl)oxetane

3,3-Bis(Fluoromethyl)oxetane

C5H8F2O (122.0543)


   

3-(Aminooxy)propanenitrile hydrochloride (1:1)

3-(Aminooxy)propanenitrile hydrochloride (1:1)

C3H7ClN2O (122.0247)


   

2-Pyrimidine carboxaldehyde,5-methyl-(9ci)

2-Pyrimidine carboxaldehyde,5-methyl-(9ci)

C6H6N2O (122.048)


   

prop-2-ene-1-sulfonic acid

prop-2-ene-1-sulfonic acid

C3H6O3S (122.0038)


   

6-Aminonicotinaldehyde

6-Aminonicotinaldehyde

C6H6N2O (122.048)


   

3-Fluoro-4-cyanopyridine

3-Fluoro-4-cyanopyridine

C6H3FN2 (122.028)


   

Chloro(ethyl)dimethylsilane

Chloro(ethyl)dimethylsilane

C4H11ClSi (122.0319)


   

Methyl(phenyl)silane

Methyl(phenyl)silane

C7H10Si (122.0552)


   

Ethoxymethylenemalononitrile

Ethoxymethylenemalononitrile

C6H6N2O (122.048)


   

DIETHYL SULFONE

DIETHYL SULFONE

C4H10O2S (122.0401)


D020011 - Protective Agents > D002316 - Cardiotonic Agents > D004071 - Digitalis Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides

   

Diethylzinc

Diethylzinc

C4H10Zn (122.0074)


   

1,4-Butanedithiol

1,4-Butanedithiol

C4H10S2 (122.0224)


   

5-Cyano-2-fluoropyridine

5-Cyano-2-fluoropyridine

C6H3FN2 (122.028)


   

benzoic acid[7-14c]

benzoic acid[7-14c]

C7H6O2 (122.0368)


   

2-Aminoisonicotinaldehyde

2-Aminoisonicotinaldehyde

C6H6N2O (122.048)


   

2-Cyano-3-fluoropyridine

2-Cyano-3-fluoropyridine

C6H3FN2 (122.028)


   

imidazo[1,2-b]pyrazol-7-amine

imidazo[1,2-b]pyrazol-7-amine

C5H6N4 (122.0592)


   

2-Fluoroisonicotinonitrile

2-Fluoroisonicotinonitrile

C6H3FN2 (122.028)


   

Imidazolidin-4-one hydrochloride

Imidazolidin-4-one hydrochloride

C3H7ClN2O (122.0247)


   

2-Pyridinecarboxaldehyde, 6-amino-

2-Pyridinecarboxaldehyde, 6-amino-

C6H6N2O (122.048)


   

HEXAHYDROPYRIDAZINE HYDROCHLORIDE

HEXAHYDROPYRIDAZINE HYDROCHLORIDE

C4H11ClN2 (122.0611)


   

2-(FORMYLAMINO)PYRIDINE

2-(FORMYLAMINO)PYRIDINE

C6H6N2O (122.048)


   

4-Fluoro-nicotinonitrile

4-Fluoro-nicotinonitrile

C6H3FN2 (122.028)


   

Bicyclo(2.2.1)hept-5-ene-2-carbaldehyde

Bicyclo(2.2.1)hept-5-ene-2-carbaldehyde

C8H10O (122.0732)


   

PYRIMIDINE-2-CARBOXAMIDINE

PYRIMIDINE-2-CARBOXAMIDINE

C5H6N4 (122.0592)


   

1-(2-Pyrimidinyl)ethanone

1-(2-Pyrimidinyl)ethanone

C6H6N2O (122.048)


   

6-Fluoro-2-pyridinecarbonitrile

6-Fluoro-2-pyridinecarbonitrile

C6H3FN2 (122.028)


   

2-Fluoronicotinonitrile

2-Fluoronicotinonitrile

C6H3FN2 (122.028)


   

3-Cyano-5-fluoropyridine

3-Cyano-5-fluoropyridine

C6H3FN2 (122.028)


   

1-Chloro-3-ethoxypropane

1-Chloro-3-ethoxypropane

C5H11ClO (122.0498)


   

Butane-1,2,3,4-tetrol

1,2,3,4-Butanetetrol,(2R,3R)-rel-

C4H10O4 (122.0579)


   

5-chloropentanol

5-chloropentanol

C5H11ClO (122.0498)


   

Butanimidamidhydrochlorid

Butanimidamidhydrochlorid

C4H11ClN2 (122.0611)


   

1-Aminopyrrolidine hydrochloride

1-Aminopyrrolidine hydrochloride

C4H11ClN2 (122.0611)


   

Guanidine nitrate

Guanidine nitrate

CH6N4O3 (122.044)


   

Propyl chloroformate

Propyl carbonochloridate

C4H7ClO2 (122.0135)


   

4-chloro-2-methylbutan-2-ol

4-chloro-2-methylbutan-2-ol

C5H11ClO (122.0498)


   

1,3,2-Dioxathiolane,4-methyl-, 2-oxide

1,3,2-Dioxathiolane,4-methyl-, 2-oxide

C3H6O3S (122.0038)


   

3-Methyl-2-pyrazinecarbaldehyde

3-Methyl-2-pyrazinecarbaldehyde

C6H6N2O (122.048)


   

cis-propenylphosphonic acid

cis-propenylphosphonic acid

C3H7O3P (122.0133)


   

2-(3-METHYL-1H-1,2,4-TRIAZOL-5-YL)ACETONITRILE

2-(3-METHYL-1H-1,2,4-TRIAZOL-5-YL)ACETONITRILE

C5H6N4 (122.0592)


   

METHYL 3,3-DIFLUOROACRYLATE

METHYL 3,3-DIFLUOROACRYLATE

C4H4F2O2 (122.0179)


   

pyridine-3-carboxamide

pyridine-3-carboxamide

C6H6N2O (122.048)


   

ethoxyacetyl chloride

ethoxyacetyl chloride

C4H7ClO2 (122.0135)


   

Trimethoxysilane

Trimethoxysilane

C3H10O3Si (122.0399)


   

2-chlorobuta-1,3-diene,sulfane

2-chlorobuta-1,3-diene,sulfane

C4H7ClS (121.9957)


   

1H-imidazo[5,1-c][1,4]oxazine

1H-imidazo[5,1-c][1,4]oxazine

C6H6N2O (122.048)


   

1H-imidazo[2,1-c][1,4]oxazine

1H-imidazo[2,1-c][1,4]oxazine

C6H6N2O (122.048)


   

7H-Pyrrolo[1,2-a]imidazol-7-one,5,6-dihydro-(9CI)

7H-Pyrrolo[1,2-a]imidazol-7-one,5,6-dihydro-(9CI)

C6H6N2O (122.048)


   

1,2,5-Thiadiazolidine 1,1-dioxide

1,2,5-Thiadiazolidine 1,1-dioxide

C2H6N2O2S (122.015)


   

Chloromethyltrimethylsilane

(Chloromethyl)trimethylsilane

C4H11ClSi (122.0319)


   

3-Chlorobutanoic acid

3-Chlorobutanoic acid

C4H7ClO2 (122.0135)


   

bicyclo[3.3.0]-2-octen-7-one

bicyclo[3.3.0]-2-octen-7-one

C8H10O (122.0732)


   

bicyclo[3.3.0]oct-1(2)-en-3-one

bicyclo[3.3.0]oct-1(2)-en-3-one

C8H10O (122.0732)


   

formaldehyde,methanol,urea

formaldehyde,methanol,urea

C3H10N2O3 (122.0691)


   

5-Methyl-2-pyrazinecarbaldehyde

5-Methyl-2-pyrazinecarbaldehyde

C6H6N2O (122.048)


   

1-(Pyridazin-4-yl)ethanone

1-(Pyridazin-4-yl)ethanone

C6H6N2O (122.048)


   

3-(triazol-2-yl)propanenitrile

3-(triazol-2-yl)propanenitrile

C5H6N4 (122.0592)


   

1-(Azetidin-3-yl)methanaminhydrochlorid(1:1)

1-(Azetidin-3-yl)methanaminhydrochlorid(1:1)

C4H11ClN2 (122.0611)


   

3-Amino-4-carboxaldehyde

3-Amino-4-carboxaldehyde

C6H6N2O (122.048)


   

3-pyridinealdoxime

3-pyridinealdoxime

C6H6N2O (122.048)


   

4-AMINO-PYRIDINE-2-CARBALDEHYDE

4-AMINO-PYRIDINE-2-CARBALDEHYDE

C6H6N2O (122.048)


   

2-ethynyl-5-methylthiophene

2-ethynyl-5-methylthiophene

C7H6S (122.019)


   

Cyclobutylhydrazine hydrochloride (1:1)

Cyclobutylhydrazine hydrochloride (1:1)

C4H11ClN2 (122.0611)


   

(1S,4S)-5-METHYL-2,5-DIAZABICYCLO[2.2.1]HEPTANE

(1S,4S)-5-METHYL-2,5-DIAZABICYCLO[2.2.1]HEPTANE

C4H4ClFO (121.9935)


   

benzoic acid-14C

benzoic acid-14C

C7H6O2 (122.0368)


   

4-Pyridinealdoxime

4-Pyridinealdoxime

C6H6N2O (122.048)


   

1,3-butanedithiol

1,3-butanedithiol

C4H10S2 (122.0224)


   

1-(5-Pyrimidinyl)ethanone

1-(5-Pyrimidinyl)ethanone

C6H6N2O (122.048)


   

1-(chloromethoxy)butane

1-(chloromethoxy)butane

C5H11ClO (122.0498)


   

p-tolylsilane

p-tolylsilane

C7H10Si (122.0552)


   

3,5-DIMETHYLISOXAZOLE-4-CARBONITRILE

3,5-DIMETHYLISOXAZOLE-4-CARBONITRILE

C6H6N2O (122.048)


   

Urea,N-(2-chloroethyl)-

Urea,N-(2-chloroethyl)-

C3H7ClN2O (122.0247)


   

succinic acid-d4

succinic acid-d4

C4H2D4O4 (122.0517)


   

1H-Imidazole-4-carbonitrile,5-amino-1-methyl-(9CI)

1H-Imidazole-4-carbonitrile,5-amino-1-methyl-(9CI)

C5H6N4 (122.0592)


   

Peroxydicarbonic acid

Peroxydicarbonic acid

C2H2O6 (121.9851)


   

Nitrocyclohexatriene

Nitrocyclohexatriene

C6H4NO2 (122.0242)


   

2-Ethylthioethanethiol

2-Ethylthioethanethiol

C4H10S2 (122.0224)


   

2-(Ethanesulfinyl)ethanol

2-(Ethanesulfinyl)ethanol

C4H10O2S (122.0401)


   

bis(Hydroxymethyl)nitramine

bis(Hydroxymethyl)nitramine

C2H6N2O4 (122.0328)


   

5H-imidazo[2,1-b][1,3]oxazine

5H-imidazo[2,1-b][1,3]oxazine

C6H6N2O (122.048)


   

Silane, 1,3-butadiynyltrimethyl-

Silane, 1,3-butadiynyltrimethyl-

C7H10Si (122.0552)


   

(R)-1-phenylethanol

(R)-1-phenylethanol

C8H10O (122.0732)


The (R)-enantiomer of 1-phenylethanol.

   

4-ETHYLPHENOL

4-ETHYLPHENOL

C8H10O (122.0732)


A member of the class of phenols carrying an ethyl substituent at position 4. 4-Ethylphenol is a volatile phenolic compound associated with off-odour in wine. 4-Ethylphenol is a volatile phenolic compound associated with off-odour in wine.

   

3-ETHYLPHENOL

3-ETHYLPHENOL

C8H10O (122.0732)


   

Pelmin

InChI=1\C6H6N2O\c7-6(9)5-2-1-3-8-4-5\h1-4H,(H2,7,9

C6H6N2O (122.048)


COVID info from COVID-19 Disease Map, WikiPathways, PDB, Protein Data Bank, clinicaltrial, clinicaltrials, clinical trial, clinical trials A - Alimentary tract and metabolism > A11 - Vitamins C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Nicotinamide is a form of vitamin B3 or niacin. Nicotinamide Hydrochloride inhibits SIRT2 activity (IC50: 2 μM). Nicotinamide also inhibits SIRT1. Nicotinamide increases cellular NAD+, ATP, ROS levels. Nicotinamide inhibits tumor growth and improves survival. Nicotinamide also has anti-HBV activity[1][2][3][4]. Nicotinamide is a form of vitamin B3 or niacin. Nicotinamide Hydrochloride inhibits SIRT2 activity (IC50: 2 μM). Nicotinamide also inhibits SIRT1. Nicotinamide increases cellular NAD+, ATP, ROS levels. Nicotinamide inhibits tumor growth and improves survival. Nicotinamide also has anti-HBV activity[1][2][3][4]. Nicotinamide is a form of vitamin B3 or niacin. Nicotinamide Hydrochloride inhibits SIRT2 activity (IC50: 2 μM). Nicotinamide also inhibits SIRT1. Nicotinamide increases cellular NAD+, ATP, ROS levels. Nicotinamide inhibits tumor growth and improves survival. Nicotinamide also has anti-HBV activity[1][2][3][4].

   

2-PEA

InChI=1\C8H10O\c9-7-6-8-4-2-1-3-5-8\h1-5,9H,6-7H

C8H10O (122.0732)


C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D000890 - Anti-Infective Agents D010592 - Pharmaceutic Aids D004202 - Disinfectants 2-Phenylethanol (Phenethyl alcohol), extracted from rose, carnation, hyacinth, Aleppo pine, orange blossom and other organisms, is a colourless liquid. It has a pleasant floral odor and also an autoantibiotic produced by the fungus Candida albicans[1]. It is used as an additive in cigarettes and also used as a preservative in soaps due to its stability in basic conditions. 2-Phenylethanol (Phenethyl alcohol), extracted from rose, carnation, hyacinth, Aleppo pine, orange blossom and other organisms, is a colourless liquid. It has a pleasant floral odor and also an autoantibiotic produced by the fungus Candida albicans[1]. It is used as an additive in cigarettes and also used as a preservative in soaps due to its stability in basic conditions.

   

FR-0985

4-08-00-00251 (Beilstein Handbook Reference)

C7H6O2 (122.0368)


p-Hydroxybenzaldehyde is a one of the major components in vanilla aroma, with antagonistic effect on GABAA receptor of the α1β2γ2S subtype at high concentrations. p-Hydroxybenzaldehyde is a one of the major components in vanilla aroma, with antagonistic effect on GABAA receptor of the α1β2γ2S subtype at high concentrations. p-Hydroxybenzaldehyde is a one of the major components in vanilla aroma, with antagonistic effect on GABAA receptor of the α1β2γ2S subtype at high concentrations.

   

Phlorol

InChI=1\C8H10O\c1-2-7-5-3-4-6-8(7)9\h3-6,9H,2H2,1H

C8H10O (122.0732)


   

Maruzen M

InChI=1\C8H10O\c1-2-7-3-5-8(9)6-4-7\h3-6,9H,2H2,1H

C8H10O (122.0732)


4-Ethylphenol is a volatile phenolic compound associated with off-odour in wine. 4-Ethylphenol is a volatile phenolic compound associated with off-odour in wine.

   

AI3-38157

1-methyldisulfanylpropane

C4H10S2 (122.0224)


Methyl propyl disulfide is an volatile sulfur-containing compound produced in garlic and onions with anticaner effect[1][2]. Methyl propyl disulfide is an volatile sulfur-containing compound produced in garlic and onions with anticaner effect[1][2].

   

o-Xylenol

InChI=1\C8H10O\c1-6-4-3-5-8(9)7(6)2\h3-5,9H,1-2H

C8H10O (122.0732)


   

AI3-19938

InChI=1\C8H10O\c1-2-7-4-3-5-8(9)6-7\h3-6,9H,2H2,1H

C8H10O (122.0732)


   

AI3-23983

InChI=1\C8H10O\c1-7-5-3-4-6-8(7)9-2\h3-6H,1-2H

C8H10O (122.0732)


2-Methylanisole is a monomethoxybenzene and acts as an intermediate for the preparation of compounds with methylhydroquinone core [1].

   

XL1-XL1

InChI=1\C4H10S2\c1-3-5-6-4-2\h3-4H2,1-2H

C4H10S2 (122.0224)


   

FR-1351

InChI=1\C8H10O\c1-9-7-8-5-3-2-4-6-8\h2-6H,7H2,1H

C8H10O (122.0732)


   

3-Formylphenol

3-Hydroxybenzaldehyde

C7H6O2 (122.0368)


3-Hydroxybenzaldehyde. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=100-83-4 (retrieved 2024-08-06) (CAS RN: 100-83-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). 3-Hydroxybenzaldehyde?is a precursor compound for phenolic compounds, such as Protocatechualdehyde (HY-N0295). 3-Hydroxybenzaldehyde is a substrate of aldehyde dehydrogenase (ALDH) in rats and humans (ALDH2). 3-Hydroxybenzaldehyde has vasculoprotective effects?in vitro and in vivo[1]. 3-Hydroxybenzaldehyde?is a precursor compound for phenolic compounds, such as Protocatechualdehyde (HY-N0295). 3-Hydroxybenzaldehyde is a substrate of aldehyde dehydrogenase (ALDH) in rats and humans (ALDH2). 3-Hydroxybenzaldehyde has vasculoprotective effects?in vitro and in vivo[1]. 3-Hydroxybenzaldehyde?is a precursor compound for phenolic compounds, such as Protocatechualdehyde (HY-N0295). 3-Hydroxybenzaldehyde is a substrate of aldehyde dehydrogenase (ALDH) in rats and humans (ALDH2). 3-Hydroxybenzaldehyde has vasculoprotective effects?in vitro and in vivo[1].

   

Salicylal

4-08-00-00176 (Beilstein Handbook Reference)

C7H6O2 (122.0368)


   

Octatrienal

(2E,4E,6E)-octa-2,4,6-trienal

C8H10O (122.0732)


   

AI3-07621

InChI=1\C8H10O\c1-7-3-5-8(9-2)6-4-7\h3-6H,1-2H

C8H10O (122.0732)


   

3,5-DMP

InChI=1\C8H10O\c1-6-3-7(2)5-8(9)4-6\h3-5,9H,1-2H

C8H10O (122.0732)


   

c0241

InChI=1\C8H10O\c1-7-3-2-4-8(5-7)6-9\h2-5,9H,6H2,1H

C8H10O (122.0732)


   

07366_FLUKA

InChI=1\C8H10O\c1-7(9)8-5-3-2-4-6-8\h2-7,9H,1H

C8H10O (122.0732)


   

Benzenecarbothialdehyde

Benzenecarbothialdehyde

C7H6S (122.019)


   
   

nicotinate

nicotinate

C6H4NO2- (122.0242)


A pyridinemonocarboxylate that is the conjugate base of nicotinic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D018977 - Micronutrients > D014815 - Vitamins D009676 - Noxae > D000963 - Antimetabolites COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

Picolinate

Picolinate

C6H4NO2- (122.0242)


A pyridinemonocarboxylate resulting from the removal of a proton from the carboxy group of picolinic acid. D064449 - Sequestering Agents > D002614 - Chelating Agents > D007502 - Iron Chelating Agents

   

E-pyridine-3-aldoxime

E-pyridine-3-aldoxime

C6H6N2O (122.048)


   

Isonicotinate

Isonicotinate

C6H4NO2- (122.0242)


A pyridinemonocarboxylate resulting from the deprotonation of the carboxy group of isonicotinic acid.

   

(2R)-2-amino-2-chloropropanoate

(2R)-2-amino-2-chloropropanoate

C3H5ClNO2- (122.0009)


   

1-Aminoethenylphosphonate

1-Aminoethenylphosphonate

C2H5NO3P- (122.0007)


   

Hydrogen ethanimidoylphosphonate

Hydrogen ethanimidoylphosphonate

C2H5NO3P- (122.0007)


   

1-Sulfonylurea

1-Sulfonylurea

CH2N2O3S (121.9786)


   

L-cysteinium

L-cysteinium

C3H8NO2S+ (122.0276)


The L-enantiomer of cysteinium.

   
   

D-cysteinium

D-cysteinium

C3H8NO2S+ (122.0276)


The D-enantiomer of cysteinium.

   

3-Pyridine aldoxime

3-Pyridine aldoxime

C6H6N2O (122.048)


   

3H-1,2-benzodioxole

3H-1,2-benzodioxole

C7H6O2 (122.0368)


   

Meta-cresol deuteromethyl ether

Meta-cresol deuteromethyl ether

C8H10O (122.0732)


   

PARA-CRESOL DEUTEROMETHYL ETHER

PARA-CRESOL DEUTEROMETHYL ETHER

C8H10O (122.0732)


   

SALICYLALDEHYDE

SALICYLALDEHYDE

C7H6O2 (122.0368)


A hydroxybenzaldehyde carrying a hydroxy substituent at position 2.

   

Methylbenzylalcohol

Alpha-methylbenzyl alcohol

C8H10O (122.0732)


An aromatic alcohol that is ethanol substituted by a phenyl group at position 1.

   

p-tolylmethanol

4-Methylbenzyl alcohol

C8H10O (122.0732)


A methylbenzyl alcohol in which the methyl substituent is para to the hydroxymethyl group.

   

1,3-Propanesultone

1,3-Propane sultone

C3H6O3S (122.0038)


   

Isonicotinamide

Isonicotinamide

C6H6N2O (122.048)


   

Picolinamide

PYRIDINE-2-CARBOXAMIDE

C6H6N2O (122.048)


   

Chlormequat

Chlormequat

C5H13ClN+ (122.0736)


D006133 - Growth Substances > D010937 - Plant Growth Regulators

   

2,4-xylenol

1-Hydroxy-2,4-dimethylbenzene

C8H10O (122.0732)


A member of the class of phenols that phenol substituted by methyl groups at positions 2 and 4.

   

2,5-DIMETHYLPHENOL

2,5-DIMETHYLPHENOL

C8H10O (122.0732)


   

O-Ethylphenol

O-Ethylphenol

C8H10O (122.0732)


   

DIETHYL DISULFIDE

DIETHYL DISULFIDE

C4H10S2 (122.0224)


   

2-Methylanisole

2-Methylanisole

C8H10O (122.0732)


2-Methylanisole is a monomethoxybenzene and acts as an intermediate for the preparation of compounds with methylhydroquinone core [1].

   

1,2-Bis(methylthio)ethane

1,2-Bis(methylthio)ethane

C4H10S2 (122.0224)


   

1,3-Benzodioxole

1,3-Benzodioxole

C7H6O2 (122.0368)


   

1,2-Butanedithiol

1,2-Butanedithiol

C4H10S2 (122.0224)


   

3,5-Xylenol

3,5-Xylenol

C8H10O (122.0732)


A member of the class of phenols that phenol substituted by methyl groups at positions 3 and 5.

   

2,5-Xylenol

2,5-Xylenol

C8H10O (122.0732)


A member of the class of phenols that phenol substituted by methyl groups at positions 2 and 5.

   

2-Phenylethanol

2-Phenylethanol

C8H10O (122.0732)


A primary alcohol that is ethanol substituted by a phenyl group at position 2.

   

Hydroxybenzaldehyde

Hydroxybenzaldehyde

C7H6O2 (122.0368)


   

octa-2,4,7-trienal

octa-2,4,7-trienal

C8H10O (122.0732)


   

3-methylcyclohexa-3,5-diene-1,2-dione

3-methylcyclohexa-3,5-diene-1,2-dione

C7H6O2 (122.0368)


   

(1r)-1-(ethylperoxy)ethaneperoxol

(1r)-1-(ethylperoxy)ethaneperoxol

C4H10O4 (122.0579)


   

2,3-dicresol

NA

C8H10O (122.0732)


{"Ingredient_id": "HBIN003962","Ingredient_name": "2,3-dicresol","Alias": "NA","Ingredient_formula": "C8H10O","Ingredient_Smile": "CC1=C(C(=CC=C1)O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT15045","TCMID_id": "5441","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

   

4,5,6,6a-tetrahydro-2(1H)-pentalenone

NA

C8H10O (122.0732)


{"Ingredient_id": "HBIN009975","Ingredient_name": "4,5,6,6a-tetrahydro-2(1H)-pentalenone","Alias": "NA","Ingredient_formula": "C8H10O","Ingredient_Smile": "C1CC2CC(=O)C=C2C1","Ingredient_weight": "122.16 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40845","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "578893","DrugBank_id": "NA"}

   

benzonic acid methyl ester

NA

C7H6O2 (122.0368)


{"Ingredient_id": "HBIN017800","Ingredient_name": "benzonic acid methyl ester","Alias": "NA","Ingredient_formula": "C7H6O2","Ingredient_Smile": "C1=CC=C(C=C1)C(=O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "32902","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

   

(1e)-prop-1-en-1-yl-λ⁴-disulfanylol

(1e)-prop-1-en-1-yl-λ⁴-disulfanylol

C3H6OS2 (121.986)


   

m-methylanisole

m-methylanisole

C8H10O (122.0732)


   

1-(ethylperoxy)ethaneperoxol

1-(ethylperoxy)ethaneperoxol

C4H10O4 (122.0579)


   

(2e,4e)-octa-2,4,7-trienal

(2e,4e)-octa-2,4,7-trienal

C8H10O (122.0732)


   

prop-2-en-1-yl-λ⁴-disulfanylol

prop-2-en-1-yl-λ⁴-disulfanylol

C3H6OS2 (121.986)


   

5-methylidenecyclopenta-1,3-diene-1-carboxylic acid

5-methylidenecyclopenta-1,3-diene-1-carboxylic acid

C7H6O2 (122.0368)


   

phenyl boronic acid

phenyl boronic acid

C6H7BO2 (122.0539)


   

6-methylhept-5-en-3-yn-2-one

6-methylhept-5-en-3-yn-2-one

C8H10O (122.0732)


   

vitamin b>3<

vitamin b>3<

C6H6N2O (122.048)


   

2-methylpropane-1,2-dithiol

2-methylpropane-1,2-dithiol

C4H10S2 (122.0224)


   

1-(ethylsulfanyl)ethanethiol

1-(ethylsulfanyl)ethanethiol

C4H10S2 (122.0224)