Exact Mass: 137.0003706

Exact Mass Matches: 137.0003706

Found 280 metabolites which its exact mass value is equals to given mass value 137.0003706, within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error 0.01 dalton.

Trigonelline (N'-methylnicotinate)

Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt

C7H7NO2 (137.0476762)


Trigonelline, also known as caffearin or gynesine, belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. It is also found in coffee, where it may help to prevent dental caries by preventing the bacteria Streptococcus mutans from adhering to teeth. Trigonelline is an alkaloid with chemical formula C7H7NO2 and CAS number 535-83-1. Trigonelline is a product of the metabolism of niacin (vitamin B3) which is excreted in the urine. High amounts of trigonelline have been found in arabica coffee, fenugreeks, and common peas. Another foods such as yellow bell peppers, orange bellpeppers and muskmelons also contain trigonelline but in lower concentrations. Trigonelline has also been detected but not quantified in several different foods, such as rices, triticales, alfalfa, cereals and cereal products, and ryes. Trigonelline in the urine is a biomarker for the consumption of coffee, legumes and soy products. Alkaloid from fenugreek (Trigonella foenum-graecum) (Leguminosae), and very many other subspecies; also present in coffee beans and many animals. Trigonelline is an alkaloid with chemical formula C7H7NO2 and CAS number 535-83-1. It is found in coffee, where it may help to prevent dental caries by preventing the bacteria Streptococcus mutans from adhering to teeth.; Trigonelline is an alkaloid with chemical formula C7H7NO2. It is an inner salt formed by the addition of a methyl group to the nitrogen atom of niacin. Trigonelline is a product of the metabolism of niacin (vitamin B3) which is excreted in the urine. Trigonelline in the urine is a biomarker for the consumption of coffee, legumes and soy products. N-methylnicotinate is an iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group. It has a role as a plant metabolite, a food component and a human urinary metabolite. It is an iminium betaine and an alkaloid. It is functionally related to a nicotinate. It is a conjugate base of a N-methylnicotinic acid. Trigonelline is a natural product found in Hypoestes phyllostachya, Schumanniophyton magnificum, and other organisms with data available. See also: Fenugreek seed (part of). Acquisition and generation of the data is financially supported in part by CREST/JST. CONFIDENCE standard compound; ML_ID 52 KEIO_ID T060 Trigonelline is an alkaloid with potential antidiabetic activity that can be isolated from Trigonella foenum-graecum L or Leonurus artemisia. Trigonelline is a potent Nrf2 inhibitor that blocks Nrf2-dependent proteasome activity, thereby enhancing apoptosis in pancreatic cancer cells. Trigonelline also has anti-HSV-1, antibacterial, and antifungal activity and induces ferroptosis. Trigonelline is an alkaloid with potential antidiabetic activity that can be isolated from Trigonella foenum-graecum L or Leonurus artemisia. Trigonelline is a potent Nrf2 inhibitor that blocks Nrf2-dependent proteasome activity, thereby enhancing apoptosis in pancreatic cancer cells. Trigonelline also has anti-HSV-1, antibacterial, and antifungal activity and induces ferroptosis.

   

2-Aminobenzoic acid

Anthranilic acid, calcium (2:1) salt

C7H7NO2 (137.0476762)


2-Aminobenzoic acid, also known as anthranilic acid or O-aminobenzoate, belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. Within humans, 2-aminobenzoic acid participates in a number of enzymatic reactions. In particular, 2-aminobenzoic acid and formic acid can be biosynthesized from formylanthranilic acid through its interaction with the enzyme kynurenine formamidase. In addition, 2-aminobenzoic acid and L-alanine can be biosynthesized from L-kynurenine through its interaction with the enzyme kynureninase. It is a substrate of enzyme 2-Aminobenzoic acid hydroxylase in benzoate degradation via hydroxylation pathway (KEGG). In humans, 2-aminobenzoic acid is involved in tryptophan metabolism. Outside of the human body, 2-Aminobenzoic acid has been detected, but not quantified in several different foods, such as mamey sapotes, prairie turnips, rowals, natal plums, and hyacinth beans. This could make 2-aminobenzoic acid a potential biomarker for the consumption of these foods. 2-Aminobenzoic acid is a is a tryptophan-derived uremic toxin with multidirectional properties that can affect the hemostatic system. Uremic syndrome may affect any part of the body and can cause nausea, vomiting, loss of appetite, and weight loss. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. It can also cause changes in mental status, such as confusion, reduced awareness, agitation, psychosis, seizures, and coma. 2-Aminobenzoic acid is an organic compound. It is a substrate of enzyme anthranilate hydroxylase [EC 1.14.13.35] in benzoate degradation via hydroxylation pathway (KEGG). [HMDB]. Anthranilic acid is found in many foods, some of which are butternut squash, sunflower, ginger, and hyssop. Acquisition and generation of the data is financially supported in part by CREST/JST. D002491 - Central Nervous System Agents > D000927 - Anticonvulsants CONFIDENCE standard compound; INTERNAL_ID 8844 CONFIDENCE standard compound; INTERNAL_ID 8009 CONFIDENCE standard compound; INTERNAL_ID 115 KEIO_ID A010

   

4-Aminobenzoic acid

4-aminobenzoic acid

C7H7NO2 (137.0476762)


p-Aminobenzoic acid, also known as 4-aminobenzoic acid or PABA, is an organic compound with molecular formula C7H7NO2. PABA is a white crystalline substance that is only slightly soluble in water. It consists of a benzene ring substituted with an amino group and a carboxylic acid. PABA is an essential nutrient for some bacteria and is sometimes called vitamin Bx. However, PABA is not essential for humans and it varies in its activity from other B vitamins. PABA is sometimes marketed as an essential nutrient under the premise that it can stimulate intestinal bacteria. Certain bacteria in the human intestinal tract such as E. coli generate PABA from chorismate. Humans lack the enzymes to convert PABA into folate, and therefore require folate from dietary sources such as green leafy vegetables. Although some intestinal bacteria can synthesize folate from PABA and some E. coli can synthesize folate this requires six enzymatic activities in folate synthesis which are not all done in the same bacteria. PABA used to be a common sunscreen agent until it was found to also be a sensitizer. The potassium salt of PABA is used therapeutically in fibrotic skin disorders. PABA can also be found in Acetobacter (DOI: 10.3181/00379727-52-14147). CONFIDENCE standard compound; INTERNAL_ID 1139; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2913; ORIGINAL_PRECURSOR_SCAN_NO 2910 CONFIDENCE standard compound; INTERNAL_ID 1139; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2878; ORIGINAL_PRECURSOR_SCAN_NO 2876 CONFIDENCE standard compound; INTERNAL_ID 1139; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3022; ORIGINAL_PRECURSOR_SCAN_NO 3020 CONFIDENCE standard compound; INTERNAL_ID 1139; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2902; ORIGINAL_PRECURSOR_SCAN_NO 2899 CONFIDENCE standard compound; INTERNAL_ID 1139; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3034; ORIGINAL_PRECURSOR_SCAN_NO 3032 CONFIDENCE standard compound; INTERNAL_ID 1139; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3039; ORIGINAL_PRECURSOR_SCAN_NO 3037 D - Dermatologicals > D02 - Emollients and protectives > D02B - Protectives against uv-radiation > D02BA - Protectives against uv-radiation for topical use Acquisition and generation of the data is financially supported in part by CREST/JST. Listed in the EAFUS Food Additive Database (Jan. 2001) but with no reported use KEIO_ID A043 4-Aminobenzoic acid is an intermediate in the synthesis of folic acid by bacteria, plants and fungi. 4-Aminobenzoic acid is an intermediate in the synthesis of folic acid by bacteria, plants and fungi.

   

4-Nitrotoluene

1-methyl-4-nitrobenzene

C7H7NO2 (137.0476762)


P-nitrotoluene appears as a yellow liquid with a weak aromatic odor. Toxic. Insoluble in water. Combustible but may take some effort to ignite. Produces toxic oxides of nitrogen when burned. In a spill, immediate steps should be taken to limit its spread to the environment. Can easily penetrate the soil and contaminate groundwater or nearby streams. Used to make other chemicals. 4-Nitrotoluene is an organic compound with the chemical formula C7H7NO2. It is a yellowish liquid or solid, depending on the temperature, and has a characteristic aromatic odor. This compound is primarily used in industrial applications, such as in the production of dyes, pesticides, and other chemicals. In terms of its toxicity to humans: Acute Toxicity: 4-Nitrotoluene can enter the body through inhalation, skin contact, and ingestion. Acute exposure can lead to irritation of the eyes and skin, headaches, dizziness, nausea, vomiting, and liver damage. Chronic Toxicity: Prolonged exposure to 4-nitrotoluene can result in more severe health issues, including damage to the liver and kidneys, effects on the central nervous system, and a potential risk of cancer. Environmental and Health Impact: 4-Nitrotoluene can be found in water and soil, posing a risk to aquatic life. It can also accumulate in the food chain. Due to its toxicity and potential health risks, 4-nitrotoluene is typically subject to strict control and regulation, especially in industrial settings. Appropriate safety measures, such as wearing personal protective equipment and following safe operating procedures, are necessary when handling this chemical.

   

4-Fluoro-L-threonine

L-Threonine, 4-fluoro-

C4H8FNO3 (137.048819)


   

benzenecarbothioamide

Benzenecarboimidothioate

C7H7NS (137.0299182)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents

   

3-Nitrotoluene

1-Methyl-3-nitrobenzene

C7H7NO2 (137.0476762)


   

2-Nitrotoluene

1-Methyl-2-nitrobenzene

C7H7NO2 (137.0476762)


   

2-Pyridylacetic acid

2-(pyridin-2-yl)acetic acid

C7H7NO2 (137.0476762)


2-Pyridylacetic acid is a metabolite of betahistine. Betahistine hydrochloride (brand names Serc, Hiserk, Betaserc) is an antivertigo drug. It was first registered in Europe in 1970 for the treatment of Ménières disease. It is commonly prescribed to patients with balance disorders or to alleviate vertigo symptoms associated with Ménières disease. (Wikipedia)

   

3-Pyridylacetic acid

alpha-(3-Pyridyl)acetic acid

C7H7NO2 (137.0476762)


3-Pyridylacetic acid is a breakdown product of nicotine (and other tobacco alkaloids) and is part of the nicotine degradation pathway. It is formed from 4-(3-pyridyl)-butanoate. One alkaloid in particular, myosmine, appears to be a major source for 3-pyridylacetic acid. The alkaloid myosmine is present not only in tobacco products but also in various foods. Myosmine is easily nitrosated, yielding 4-hydroxy-1-(3-pyridyl)-1-butanone (HPB) and the esophageal tobacco carcinogen N-nitrosonornicotine. The two major metabolites of myosmine metabolism have been identified as 3-pyridylacetic acid (20-26\\\%) and 4-oxo-4-(3-pyridyl)butyric acid (50-60\\\%) (PMID: 16079272). 3-pyridylacetatic acid is an analog of nicotinic acid. (PMID 13898750) [HMDB] 3-Pyridylacetic acid is a breakdown product of nicotine (and other tobacco alkaloids) and is part of the nicotine degradation pathway. It is formed from 4-(3-pyridyl)-butanoate. One alkaloid in particular, myosmine, appears to be a major source for 3-pyridylacetic acid. The alkaloid myosmine is present not only in tobacco products but also in various foods. Myosmine is easily nitrosated, yielding 4-hydroxy-1-(3-pyridyl)-1-butanone (HPB) and the esophageal tobacco carcinogen N-nitrosonornicotine. The two major metabolites of myosmine metabolism have been identified as 3-pyridylacetic acid (20-26\\\%) and 4-oxo-4-(3-pyridyl)butyric acid (50-60\\\%) (PMID:16079272). 3-pyridylacetatic acid is an analog of nicotinic acid. (PMID 13898750). 3-Pyridineacetic acid is a higher homologue of nicotinic acid, a breakdown product of nicotine (and other tobacco alkaloids)[1][2].

   

Salicylamide

Salicylamide, calcium (2:1) salt

C7H7NO2 (137.0476762)


Salicylamide is the common name for the substance o-hydroxybenzamide, or amide of salicyl. Salicylamide is a non-prescription drug with analgesic and antipyretic properties. Its medicinal uses are similar to those of aspirin. Salicylamide is used in combination with both aspirin and caffeine in the over-the-counter pain remedies N - Nervous system > N02 - Analgesics > N02B - Other analgesics and antipyretics > N02BA - Salicylic acid and derivatives C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics COVID info from PDB, Protein Data Bank D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Salicylamide is an inhibitor of microsomal UDP-glucuronosyltransferase. Salicylamide is an analgesic and anti-pyretic agent.

   

Methyl nicotinate

Methyl ester OF pyridine-3-carboxylic acid

C7H7NO2 (137.0476762)


Methyl nicotinate is found in alcoholic beverages. Methyl nicotinate is a flavouring ingredient. Methyl nicotinate is present in guava fruit, papaya, strawberry, soursop (Annona muricata), beer, grape brandy, coffee, roasted filbert, roasted peanut and Bourbon vanill Methyl nicotinate is a flavouring ingredient. It is found in guava, papaya, strawberry, soursop (Annona muricata), beer, grape brandy, coffee, roasted filbert, roasted peanut and Bourbon vanilla. Methyl nicotinate, the methyl ester of Niacin found in alcoholic beverages, that is used as an active ingredient as a rubefacient in over-the-counter topical preparations indicated for muscle and joint pain[1]. Methyl nicotinate, the methyl ester of Niacin found in alcoholic beverages, that is used as an active ingredient as a rubefacient in over-the-counter topical preparations indicated for muscle and joint pain[1].

   

m-Aminobenzoic acid

3-Aminobenzoic acid, monosodium salt

C7H7NO2 (137.0476762)


m-Aminobenzoic acid (also known as 3-aminobenzoic acid or MABA) is an organic compound with the molecular formula H2NC6H4CO2H. MABA is a white solid, although commercial samples are often colored. It is only slightly soluble in water. It is soluble in acetone, boiling water, hot alcohol, hot chloroform and ether. It consists of a benzene ring substituted with an amino group and a carboxylic acid. m-Aminobenzoic acid belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. Outside of the human body, m-Aminobenzoic acid has been detected, but not quantified in cow milk. This could make m-aminobenzoic acid a potential biomarker for the consumption of these foods. m-Aminobenzoic acid is an inactive analog of 3-aminobenzamide, a known modulator of PARP activity, inhibitor of poly ADP-ribose and of the PARP-specific protease (interleukin-1 beta converting enzyme (ICE)-like protease). (PMID 8657188)

   

1H-Pyrrolo[2,1-c][1,4]thiazine

1H-pyrrolo[2,1-c]-1,4-Thiazine

C7H7NS (137.0299182)


Cysteine-derived Maillard product with a meaty, roasty aroma. Cysteine-derived Maillard product with a meaty, roasty aroma

   

1-Mononitroglycerin

Glycerol-1-nitrate, (+-)-isomer

C3H7NO5 (137.0324212)


   

2-Hydroxybenzaldehyde oxime

2-[(hydroxyimino)methyl]phenol

C7H7NO2 (137.0476762)


   

4-Methylnicotinic acid

4-methylpyridine-3-carboxylic acid

C7H7NO2 (137.0476762)


   

4,4,4-Trifluoro-3-oxobutanenitrile

4,4,4-Trifluoro-3-oxobutanenitrile

C4H2F3NO (137.00884779999998)


   

8-Azahypoxanthine

2H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

C4H3N5O (137.0337588)


   

6-Methyl-2-pyridinecarboxylic acid

6-Methyl-2-pyridinecarboxylic acid

C7H7NO2 (137.0476762)


   

Homarine

1-Methylpyridin-1-ium-2-carboxylic acid

C7H7NO2 (137.0476762)


   

N-Hydroxybenzamide

Benzhydroxamic acid, calcium salt (2:1)

C7H7NO2 (137.0476762)


   

Phenyl carbamate

Phenoxymethanimidate

C7H7NO2 (137.0476762)


   

S-oxocysteine

2-Amino-3-sulphinylpropanoic acid

C3H7NO3S (137.0146632)


   

Cyanomethyl dihydrogen phosphate

Cyanomethyl dihydrogen phosphoric acid

C2H4NO4P (136.9877954)


   

1-Nitropropane-1,2,3-triol

1-Nitropropane-1,2,3-triol

C3H7NO5 (137.0324212)


   

serine thiol

2-amino-3-hydroxypropane(thioperoxoic) OS-acid

C3H7NO3S (137.0146632)


   

Salicylates

2-Hydroxybenzoic acid ion(1-)

C7H5O3 (137.023868)


Salicylates, also known as 2-hydroxybenzoic acid or sal, is a member of the class of compounds known as salicylic acids. Salicylic acids are ortho-hydroxylated benzoic acids. Salicylates is soluble (in water) and a moderately acidic compound (based on its pKa). Salicylates can be found in a number of food items such as arabica coffee, apple, common thyme, and rosemary, which makes salicylates a potential biomarker for the consumption of these food products. Salicylic acid (from Latin salix, willow tree) is a lipophilic monohydroxybenzoic acid, a type of phenolic acid, and a beta hydroxy acid (BHA). It has the formula C7H6O3. This colorless crystalline organic acid is widely used in organic synthesis and functions as a plant hormone. It is derived from the metabolism of salicin. In addition to serving as an important active metabolite of aspirin (acetylsalicylic acid), which acts in part as a prodrug to salicylic acid, it is probably best known for its use as a key ingredient in topical anti-acne products. The salts and esters of salicylic acid are known as salicylates .

   

4-hydroxybenzoate

4-Hydroxybenzoic acid, ion(1-)

C7H5O3 (137.023868)


4-hydroxybenzoate, also known as 4-hydroxybenzoic acid, dilithium salt or para-hydroxybenzoic acid, is a member of the class of compounds known as benzoic acids. Benzoic acids are organic Compounds containing a benzene ring which bears at least one carboxyl group. 4-hydroxybenzoate is soluble (in water) and a weakly acidic compound (based on its pKa). 4-hydroxybenzoate can be found in a number of food items such as fennel, silver linden, cucurbita (gourd), and chinese cabbage, which makes 4-hydroxybenzoate a potential biomarker for the consumption of these food products.

   

2-Acetyl-3-hydroxypyridine

Ethanone,1-(3-hydroxy-2-pyridinyl)-

C7H7NO2 (137.0476762)


   

4-Pyridineacetic acid

4-Pyridineacetic acid

C7H7NO2 (137.0476762)


   

Methyl isonicotinate

Methyl isonicotinate

C7H7NO2 (137.0476762)


   

Methyl picolinate

Methyl picolinate

C7H7NO2 (137.0476762)


   

2-Methyl-4-nitrosophenol

2-Methyl-4-nitrosophenol

C7H7NO2 (137.0476762)


   

n-(2-hydroxyphenyl)formamide

n-(2-hydroxyphenyl)formamide

C7H7NO2 (137.0476762)


   

1-Acetyl-1H-pyrrole-2-carbaldehyde

1-Acetyl-1H-pyrrole-2-carbaldehyde

C7H7NO2 (137.0476762)


   

Salicylaldoxime

salicylaldehyde, oxime

C7H7NO2 (137.0476762)


   

4-Hydroxybenzamide

4-Hydroxybenzamide

C7H7NO2 (137.0476762)


COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

2-methylisonicotinic acid

2-methylisonicotinic acid

C7H7NO2 (137.0476762)


   
   

3-Methyl-4-nitrosophenol

3-Methyl-4-nitrosophenol

C7H7NO2 (137.0476762)


   

2-Azahypoxanthine

2-Azahypoxanthine

C4H3N5O (137.0337588)


   

(cyano(hydroxy)methyl)phosphonic acid

(cyano(hydroxy)methyl)phosphonic acid

C2H4NO4P (136.9877954)


   

3-hydroxybenzamide

3-hydroxybenzamide

C7H7NO2 (137.0476762)


   

pyridin-3-yl acetate

pyridin-3-yl acetate

C7H7NO2 (137.0476762)


   

2-Propenoic acid, 3-(1H-pyrrol-3-yl)-

2-Propenoic acid, 3-(1H-pyrrol-3-yl)-

C7H7NO2 (137.0476762)


   

3-AMINOBENZOIC ACID

3-AMINOBENZOIC ACID

C7H7NO2 (137.0476762)


CONFIDENCE standard compound; ML_ID 10

   

Trigonelline

Trigonelline hydrochloride

C7H7NO2 (137.0476762)


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. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; WWNNZCOKKKDOPX-UHFFFAOYSA-N_STSL_0022_Trigonelline (chloride)_0125fmol_180416_S2_LC02_MS02_26; 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. Trigonelline is an alkaloid with potential antidiabetic activity that can be isolated from Trigonella foenum-graecum L or Leonurus artemisia. Trigonelline is a potent Nrf2 inhibitor that blocks Nrf2-dependent proteasome activity, thereby enhancing apoptosis in pancreatic cancer cells. Trigonelline also has anti-HSV-1, antibacterial, and antifungal activity and induces ferroptosis. Trigonelline is an alkaloid with potential antidiabetic activity that can be isolated from Trigonella foenum-graecum L or Leonurus artemisia. Trigonelline is a potent Nrf2 inhibitor that blocks Nrf2-dependent proteasome activity, thereby enhancing apoptosis in pancreatic cancer cells. Trigonelline also has anti-HSV-1, antibacterial, and antifungal activity and induces ferroptosis.

   

4-Aminobenzoate

4-Aminobenzoic acid

C7H7NO2 (137.0476762)


4-Aminobenzoic acid is an intermediate in the synthesis of folic acid by bacteria, plants and fungi. 4-Aminobenzoic acid is an intermediate in the synthesis of folic acid by bacteria, plants and fungi.

   

Anthranilate

Anthranilic acid

C7H7NO2 (137.0476762)


   

Anthranilic acid

Anthranilic acid

C7H7NO2 (137.0476762)


An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system. D002491 - Central Nervous System Agents > D000927 - Anticonvulsants

   

4-Aminobenzoic acid

4-Aminobenzoic acid

C7H7NO2 (137.0476762)


D - Dermatologicals > D02 - Emollients and protectives > D02B - Protectives against uv-radiation > D02BA - Protectives against uv-radiation for topical use An aminobenzoic acid in which the amino group is para to the carboxy group. 4-Aminobenzoic acid is an intermediate in the synthesis of folic acid by bacteria, plants and fungi. 4-Aminobenzoic acid is an intermediate in the synthesis of folic acid by bacteria, plants and fungi.

   

Trigenelline

Trigonelline hydrochloride

C7H7NO2 (137.0476762)


Trigonelline is an alkaloid with potential antidiabetic activity that can be isolated from Trigonella foenum-graecum L or Leonurus artemisia. Trigonelline is a potent Nrf2 inhibitor that blocks Nrf2-dependent proteasome activity, thereby enhancing apoptosis in pancreatic cancer cells. Trigonelline also has anti-HSV-1, antibacterial, and antifungal activity and induces ferroptosis. Trigonelline is an alkaloid with potential antidiabetic activity that can be isolated from Trigonella foenum-graecum L or Leonurus artemisia. Trigonelline is a potent Nrf2 inhibitor that blocks Nrf2-dependent proteasome activity, thereby enhancing apoptosis in pancreatic cancer cells. Trigonelline also has anti-HSV-1, antibacterial, and antifungal activity and induces ferroptosis.

   

3-Pyridylacetic acid

3-pyridineacetic acid

C7H7NO2 (137.0476762)


A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; WGNUNYPERJMVRM-UHFFFAOYSA-N_STSL_0014_3-Pyridylacetic_acid_0250fmol_190413_S2_LC02MS02_067; 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. 3-Pyridineacetic acid is a higher homologue of nicotinic acid, a breakdown product of nicotine (and other tobacco alkaloids)[1][2].

   

m-Aminobenzoic acid

m-Aminobenzoic acid

C7H7NO2 (137.0476762)


MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; XFDUHJPVQKIXHO-UHFFFAOYSA-N_STSL_0016_m-Aminobenzoic_acid_0250fmol_190413_S2_LC02MS02_083; 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.

   

2-aminobenzoic acid

2-aminobenzoic acid

C7H7NO2 (137.0476762)


MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; RWZYAGGXGHYGMB-UHFFFAOYSA-N_STSL_0017_Anthranilic Acid_8000fmol_180410_S2_LC02_MS02_91; 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.

   

2-Pyridylacetic acid

2-Pyridinylacetic acid

C7H7NO2 (137.0476762)


MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; BPSNETAIJADFTO-UHFFFAOYSA-N_STSL_0019_2-Pyridylacetic Acid Hydrochloride_2000fmol_180410_S2_LC02_MS02_26; 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.

   

Methyl nicotinic acid

Methyl nicotinic acid

C7H7NO2 (137.0476762)


MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; YNBADRVTZLEFNH-UHFFFAOYSA-N_STSL_0015_Methyl_nicotinate_0250fmol_190413_S2_LC02MS02_091; 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.

   

p-Aminobenzoic acid

p-Aminobenzoic acid

C7H7NO2 (137.0476762)


MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; ALYNCZNDIQEVRV-UHFFFAOYSA-N_STSL_0242_p-Aminobenzoic_acid_1000fmol_190413_S2_LC02MS02_020; 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.

   
   

salicylamide

salicylamide

C7H7NO2 (137.0476762)


N - Nervous system > N02 - Analgesics > N02B - Other analgesics and antipyretics > N02BA - Salicylic acid and derivatives C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics COVID info from PDB, Protein Data Bank D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 546; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3013; ORIGINAL_PRECURSOR_SCAN_NO 3010 CONFIDENCE standard compound; INTERNAL_ID 546; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3029; ORIGINAL_PRECURSOR_SCAN_NO 3027 CONFIDENCE standard compound; INTERNAL_ID 546; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2989; ORIGINAL_PRECURSOR_SCAN_NO 2987 CONFIDENCE standard compound; INTERNAL_ID 546; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3014; ORIGINAL_PRECURSOR_SCAN_NO 3012 CONFIDENCE standard compound; INTERNAL_ID 546; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3005; ORIGINAL_PRECURSOR_SCAN_NO 3002 CONFIDENCE standard compound; INTERNAL_ID 546; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3004; ORIGINAL_PRECURSOR_SCAN_NO 3001 Salicylamide is an inhibitor of microsomal UDP-glucuronosyltransferase. Salicylamide is an analgesic and anti-pyretic agent.

   

Benzohydroxamic acid

Benzohydroxamic acid

C7H7NO2 (137.0476762)


CONFIDENCE standard compound; INTERNAL_ID 908; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3041; ORIGINAL_PRECURSOR_SCAN_NO 3038 CONFIDENCE standard compound; INTERNAL_ID 908; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3046; ORIGINAL_PRECURSOR_SCAN_NO 3045 CONFIDENCE standard compound; INTERNAL_ID 908; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3021; ORIGINAL_PRECURSOR_SCAN_NO 3019 CONFIDENCE standard compound; INTERNAL_ID 908; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3034; ORIGINAL_PRECURSOR_SCAN_NO 3032 CONFIDENCE standard compound; INTERNAL_ID 908; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3039; ORIGINAL_PRECURSOR_SCAN_NO 3037 CONFIDENCE standard compound; INTERNAL_ID 908; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3047; ORIGINAL_PRECURSOR_SCAN_NO 3045

   

Trigonelline; LC-tDDA; CE10

Trigonelline; LC-tDDA; CE10

C7H7NO2 (137.0476762)


   

Anthranilic acid; LC-tDDA; CE10

Anthranilic acid; LC-tDDA; CE10

C7H7NO2 (137.0476762)


   

Anthranilic acid; LC-tDDA; CE20

Anthranilic acid; LC-tDDA; CE20

C7H7NO2 (137.0476762)


   

Anthranilic acid; LC-tDDA; CE30

Anthranilic acid; LC-tDDA; CE30

C7H7NO2 (137.0476762)


   

Anthranilic acid; LC-tDDA; CE40

Anthranilic acid; LC-tDDA; CE40

C7H7NO2 (137.0476762)


   

Salicylamide; LC-tDDA; CE10

Salicylamide; LC-tDDA; CE10

C7H7NO2 (137.0476762)


   

Salicylamide; LC-tDDA; CE20

Salicylamide; LC-tDDA; CE20

C7H7NO2 (137.0476762)


   

Salicylamide; LC-tDDA; CE30

Salicylamide; LC-tDDA; CE30

C7H7NO2 (137.0476762)


   

Salicylamide; LC-tDDA; CE40

Salicylamide; LC-tDDA; CE40

C7H7NO2 (137.0476762)


   

3-Pyridylacetic acid; LC-tDDA; CE10

3-Pyridylacetic acid; LC-tDDA; CE10

C7H7NO2 (137.0476762)


   

3-Aminobenzoic acid; LC-tDDA; CE10

3-Aminobenzoic acid; LC-tDDA; CE10

C7H7NO2 (137.0476762)


   

Homarine; AIF; CE0; CorrDec

Homarine; AIF; CE0; CorrDec

C7H7NO2 (137.0476762)


   

Homarine; AIF; CE10; CorrDec

Homarine; AIF; CE10; CorrDec

C7H7NO2 (137.0476762)


   

Homarine; AIF; CE30; CorrDec

Homarine; AIF; CE30; CorrDec

C7H7NO2 (137.0476762)


   

Homarine; AIF; CE0; MS2Dec

Homarine; AIF; CE0; MS2Dec

C7H7NO2 (137.0476762)


   

Homarine; AIF; CE10; MS2Dec

Homarine; AIF; CE10; MS2Dec

C7H7NO2 (137.0476762)


   

Homarine; AIF; CE30; MS2Dec

Homarine; AIF; CE30; MS2Dec

C7H7NO2 (137.0476762)


   

Methyl-picolinic acid; AIF; CE0; CorrDec

Methyl-picolinic acid; AIF; CE0; CorrDec

C7H7NO2 (137.0476762)


   

Methyl-picolinic acid; AIF; CE10; CorrDec

Methyl-picolinic acid; AIF; CE10; CorrDec

C7H7NO2 (137.0476762)


   

Methyl-picolinic acid; AIF; CE30; CorrDec

Methyl-picolinic acid; AIF; CE30; CorrDec

C7H7NO2 (137.0476762)


   

Methyl-picolinic acid; AIF; CE0; MS2Dec

Methyl-picolinic acid; AIF; CE0; MS2Dec

C7H7NO2 (137.0476762)


   

Methyl-picolinic acid; AIF; CE10; MS2Dec

Methyl-picolinic acid; AIF; CE10; MS2Dec

C7H7NO2 (137.0476762)


   

Methyl-picolinic acid; AIF; CE30; MS2Dec

Methyl-picolinic acid; AIF; CE30; MS2Dec

C7H7NO2 (137.0476762)


   

Salicylamide; AIF; CE0; CorrDec

Salicylamide; AIF; CE0; CorrDec

C7H7NO2 (137.0476762)


   

Salicylamide; AIF; CE10; CorrDec

Salicylamide; AIF; CE10; CorrDec

C7H7NO2 (137.0476762)


   

Salicylamide; AIF; CE30; CorrDec

Salicylamide; AIF; CE30; CorrDec

C7H7NO2 (137.0476762)


   

Salicylamide; AIF; CE0; MS2Dec

Salicylamide; AIF; CE0; MS2Dec

C7H7NO2 (137.0476762)


   

Salicylamide; AIF; CE10; MS2Dec

Salicylamide; AIF; CE10; MS2Dec

C7H7NO2 (137.0476762)


   

Salicylamide; AIF; CE30; MS2Dec

Salicylamide; AIF; CE30; MS2Dec

C7H7NO2 (137.0476762)


   

Homarine; LC-tDDA; CE10

Homarine; LC-tDDA; CE10

C7H7NO2 (137.0476762)


   

Homarine; LC-tDDA; CE20

Homarine; LC-tDDA; CE20

C7H7NO2 (137.0476762)


   

Homarine; LC-tDDA; CE30

Homarine; LC-tDDA; CE30

C7H7NO2 (137.0476762)


   

Homarine; LC-tDDA; CE40

Homarine; LC-tDDA; CE40

C7H7NO2 (137.0476762)


   

Methyl-picolinic acid; LC-tDDA; CE10

Methyl-picolinic acid; LC-tDDA; CE10

C7H7NO2 (137.0476762)


   

Methyl-picolinic acid; LC-tDDA; CE20

Methyl-picolinic acid; LC-tDDA; CE20

C7H7NO2 (137.0476762)


   

Methyl-picolinic acid; LC-tDDA; CE30

Methyl-picolinic acid; LC-tDDA; CE30

C7H7NO2 (137.0476762)


   

Methyl-picolinic acid; LC-tDDA; CE40

Methyl-picolinic acid; LC-tDDA; CE40

C7H7NO2 (137.0476762)


   

4-Fluorothreonine

(2S,3S)-2-Amino-4-fluoro-3-hydroxybutanoic acid

C4H8FNO3 (137.048819)


   

1-MONONITROGLYCERIN

Glyceryl 1-mononitrate

C3H7NO5 (137.0324212)


   

5-Diazoimidazole-4-carboxamide

5-Diazoimidazole-4-carboxamide

C4H3N5O (137.0337588)


   

Nikomet

Methyl ester OF pyridine-3-carboxylic acid

C7H7NO2 (137.0476762)


Methyl nicotinate, the methyl ester of Niacin found in alcoholic beverages, that is used as an active ingredient as a rubefacient in over-the-counter topical preparations indicated for muscle and joint pain[1]. Methyl nicotinate, the methyl ester of Niacin found in alcoholic beverages, that is used as an active ingredient as a rubefacient in over-the-counter topical preparations indicated for muscle and joint pain[1].

   

1H-pyrrolo[2,1-c]-1,4-Thiazine

1H-pyrrolo[2,1-c]-1,4-Thiazine

C7H7NS (137.0299182)


   

5-Fluorobenzoxazole

5-Fluorobenzoxazole

C7H4FNO (137.0276906)


   

3-Amino-4-hydroxybenzaldehyde

Benzaldehyde,3-amino-4-hydroxy-

C7H7NO2 (137.0476762)


A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3.

   

2-Pyridinecarboxaldehyde,3-hydroxy-4-methyl-(9CI)

2-Pyridinecarboxaldehyde,3-hydroxy-4-methyl-(9CI)

C7H7NO2 (137.0476762)


   

benzothiazoline

benzothiazoline

C7H7NS (137.0299182)


   

4-Fluorophenylisocyanate

4-Fluorophenylisocyanate

C7H4FNO (137.0276906)


   

7H-Oxazolo[3,2-a]pyridin-7-ol(9CI)

7H-Oxazolo[3,2-a]pyridin-7-ol(9CI)

C7H7NO2 (137.0476762)


   

5-Methylnicotinic acid

5-Methylnicotinic acid

C7H7NO2 (137.0476762)


   

5-Methoxy-3-pyridinecarboxaldehyde

5-Methoxy-3-pyridinecarboxaldehyde

C7H7NO2 (137.0476762)


   

4-Methoxypyridine-3-carboxaldehyde

4-Methoxypyridine-3-carboxaldehyde

C7H7NO2 (137.0476762)


   

2-Methoxypyridine-3-carbaldehyde

2-Methoxypyridine-3-carbaldehyde

C7H7NO2 (137.0476762)


   

Thiazolo[5,4-d]pyrimidine (6CI,7CI,8CI,9CI)

Thiazolo[5,4-d]pyrimidine (6CI,7CI,8CI,9CI)

C5H3N3S (137.0047678)


   

1,2,4-Thiadiazol-5-amine hydrochloride (1:1)

1,2,4-Thiadiazol-5-amine hydrochloride (1:1)

C2H4ClN3S (136.9814454)


   

(R)-3-Amino-g-butyrolactone hydrochloride

(R)-3-Amino-g-butyrolactone hydrochloride

C4H8ClNO2 (137.0243538)


   

Furo[2,3-c]pyridin-7(6H)-one, 2,3-dihydro- (9CI)

Furo[2,3-c]pyridin-7(6H)-one, 2,3-dihydro- (9CI)

C7H7NO2 (137.0476762)


   

Pyrimido[5,4-e]-1,2,4-dioxazine (9CI)

Pyrimido[5,4-e]-1,2,4-dioxazine (9CI)

C5H3N3O2 (137.0225258)


   

Ammonium Magnesium Phosphate Hexahydrate

Ammonium Magnesium Phosphate Hexahydrate

H4MgNO4P (136.9728454)


   

2-MONONITROGLYCERIN

2-MONONITROGLYCERIN

C3H7NO5 (137.0324212)


   

dimethylaminodimethylchlorosilane

dimethylaminodimethylchlorosilane

C4H12ClNSi (137.0427502)


   

5,5,5-TRIFLUOROPENTANONITRILE

5,5,5-TRIFLUOROPENTANONITRILE

C5H6F3N (137.0452312)


   

1-(3-Hydroxypyridin-4-yl)ethanone

1-(3-Hydroxypyridin-4-yl)ethanone

C7H7NO2 (137.0476762)


   

2-Methoxyisonicotinaldehyde

2-Methoxyisonicotinaldehyde

C7H7NO2 (137.0476762)


   

6-(HYDROXYMETHYL)PICOLINALDEHYDE

6-(HYDROXYMETHYL)PICOLINALDEHYDE

C7H7NO2 (137.0476762)


   

2-(2-Chloroethoxy)Acetamide

2-(2-Chloroethoxy)Acetamide

C4H8ClNO2 (137.0243538)


   

3-Fluoro-4-hydroxybenzonitrile

3-Fluoro-4-hydroxybenzonitrile

C7H4FNO (137.0276906)


   
   

5-Nitro-1H-pyrrole-2-carbonitrile

5-Nitro-1H-pyrrole-2-carbonitrile

C5H3N3O2 (137.0225258)


   

2-Chloro-5-ethynylpyridine

2-Chloro-5-ethynylpyridine

C7H4ClN (137.0032254)


   

2-Amino-5-hydroxybenzaldehyde

2-Amino-5-hydroxybenzaldehyde

C7H7NO2 (137.0476762)


   

3-Acetyl-2(1H)-Pyridinone

3-Acetyl-2(1H)-Pyridinone

C7H7NO2 (137.0476762)


   

5-Chloro-2-ethynylpyridine

5-Chloro-2-ethynylpyridine

C7H4ClN (137.0032254)


   

(+)-cis-2(r),3(s)-2,3-dihydroxy-2,3-dihydrobenzonitrile

(+)-cis-2(r),3(s)-2,3-dihydroxy-2,3-dihydrobenzonitrile

C7H7NO2 (137.0476762)


   

1-cyano-3-methylisothiourea sodium salt

1-cyano-3-methylisothiourea sodium salt

C3H4N3NaS (137.00236239999998)


   

Azetidine-3-carboxylic acid��HCl

Azetidine-3-carboxylic acid��HCl

C4H8ClNO2 (137.0243538)


   

1H-1,2,4-Triazole,3,5-dichloro-

1H-1,2,4-Triazole,3,5-dichloro-

C2HCl2N3 (136.9547526)


   

3-Methylpicolinic acid

3-Methylpyridine-2-carboxylic acid

C7H7NO2 (137.0476762)


   

PYRAZOLE-3-CARBONYL AZIDE

PYRAZOLE-3-CARBONYL AZIDE

C4H3N5O (137.0337588)


   
   

4-Methylnicotinic acid

4-Methylnicotinic acid

C7H7NO2 (137.0476762)


   

2-Fluoro-6-hydroxybenzonitrile

2-Fluoro-6-hydroxybenzonitrile

C7H4FNO (137.0276906)


   

Formamide,N-(2-hydroxyphenyl)-

Formamide,N-(2-hydroxyphenyl)-

C7H7NO2 (137.0476762)


   

furan-2-carbonyl isocyanate

furan-2-carbonyl isocyanate

C6H3NO3 (137.0112928)


   

4-cyano-1H-imidazole-5-carboxylic acid

4-cyano-1H-imidazole-5-carboxylic acid

C5H3N3O2 (137.0225258)


   

Ammonium sodium hydrogen phosphate

Ammonium sodium hydrogen phosphate

H5NNaO4P (136.98539)


   

2(1H)-Pyridinone,5-acetyl- (9ci)

2(1H)-Pyridinone,5-acetyl- (9ci)

C7H7NO2 (137.0476762)


   

1-(5-Hydroxypyridin-2-yl)ethanone

1-(5-Hydroxypyridin-2-yl)ethanone

C7H7NO2 (137.0476762)


   

L-AZETIDINE-2-CARBOXYLIC ACID HCL

L-AZETIDINE-2-CARBOXYLIC ACID HCL

C4H8ClNO2 (137.0243538)


   

2-METHYLNICOTINIC ACID HYDROCHLORIDE

2-METHYLNICOTINIC ACID HYDROCHLORIDE

C7H7NO2 (137.0476762)


   

1-chloro-4-isocyanobenzene

1-chloro-4-isocyanobenzene

C7H4ClN (137.0032254)


   

1-chloro-2-isocyanobenzene

1-chloro-2-isocyanobenzene

C7H4ClN (137.0032254)


   

2-(THIEN-2-YL)ETHYLISOCYANIDE

2-(THIEN-2-YL)ETHYLISOCYANIDE

C7H7NS (137.0299182)


   

Pyrrole-3-carboxaldehyde, 4-acetyl- (8CI)

Pyrrole-3-carboxaldehyde, 4-acetyl- (8CI)

C7H7NO2 (137.0476762)


   

2-aminobut-3-enoic acid,hydrochloride

2-aminobut-3-enoic acid,hydrochloride

C4H8ClNO2 (137.0243538)


   

8-Azahypoxanthine

8-Azahypoxanthine

C4H3N5O (137.0337588)


   

3-chloro-5-ethynylpyridine

3-chloro-5-ethynylpyridine

C7H4ClN (137.0032254)


   

1-Amino-cyclopropane-1-carboxylic acid hydrochloride

1-Amino-cyclopropane-1-carboxylic acid hydrochloride

C4H8ClNO2 (137.0243538)


   

D-Homoserine Lactone hydrochloride

D-Homoserine Lactone hydrochloride

C4H8ClNO2 (137.0243538)


   

Biguanide hydrochloride

Biguanide hydrochloride

C2H8ClN5 (137.0468198)


   
   

Homarine

Homarine-d3

C7H7NO2 (137.0476762)


   

2,3-Dihydrofuro[2,3-b]pyridin-3-ol

2,3-Dihydrofuro[2,3-b]pyridin-3-ol

C7H7NO2 (137.0476762)


   
   

3-Methoxypicolinaldehyde

3-Methoxypicolinaldehyde

C7H7NO2 (137.0476762)


   

3-METHOXYISONICOTINALDEHYDE

3-METHOXYISONICOTINALDEHYDE

C7H7NO2 (137.0476762)


   

5-Methoxypicolinaldehyde

5-Methoxypicolinaldehyde

C7H7NO2 (137.0476762)


   

4-Methoxy-2-pyridinecarbaldehyde

4-Methoxy-2-pyridinecarbaldehyde

C7H7NO2 (137.0476762)


   

1-(1-oxidopyridin-1-ium-3-yl)ethanone

1-(1-oxidopyridin-1-ium-3-yl)ethanone

C7H7NO2 (137.0476762)


   

Ethanone,1-(1-oxido-4-pyridinyl)-

Ethanone,1-(1-oxido-4-pyridinyl)-

C7H7NO2 (137.0476762)


   

3-acetoxypyridine

3-acetoxypyridine

C7H7NO2 (137.0476762)


   

5-ETHYNYL-2,4-DIMETHYLTHIAZOLE

5-ETHYNYL-2,4-DIMETHYLTHIAZOLE

C7H7NS (137.0299182)


   

Phenyl carbamate

Phenyl carbamate

C7H7NO2 (137.0476762)


   

5-Fluoro-1H-benzotriazole

5-Fluoro-1H-benzotriazole

C6H4FN3 (137.0389236)


   

5-FLUORO-1,2-BENZISOXAZOLE

5-FLUORO-1,2-BENZISOXAZOLE

C7H4FNO (137.0276906)


   

Benzo[d][1,3]dioxol-5-amine

Benzo[d][1,3]dioxol-5-amine

C7H7NO2 (137.0476762)


   

3-Fluoro-5-hydroxybenzonitrile

3-Fluoro-5-hydroxybenzonitrile

C7H4FNO (137.0276906)


   

3-hydroxy-6-methylpyridine-2-carbaldehyde

3-hydroxy-6-methylpyridine-2-carbaldehyde

C7H7NO2 (137.0476762)


   

3-Fluoro-2-hydroxybenzonitrile

3-Fluoro-2-hydroxybenzonitrile

C7H4FNO (137.0276906)


   

1-cyclopropylpyrrole-2,5-dione

1-cyclopropylpyrrole-2,5-dione

C7H7NO2 (137.0476762)


   

4-Fluoro-2-hydroxybenzonitrile

4-Fluoro-2-hydroxybenzonitrile

C7H4FNO (137.0276906)


   

4-Cyanofuran-2-carboxylic acid

4-Cyanofuran-2-carboxylic acid

C6H3NO3 (137.0112928)


   

α-Nitrotoluene

α-Nitrotoluene

C7H7NO2 (137.0476762)


   

1-Allyl-1H-pyrrole-2,5-dione

1-Allyl-1H-pyrrole-2,5-dione

C7H7NO2 (137.0476762)


   

3-(Trifluoromethyl)-1H-1,2,4-triazole

3-(Trifluoromethyl)-1H-1,2,4-triazole

C3H2F3N3 (137.0200808)


   

Ethanone, 2-hydroxy-1-(3-pyridinyl)- (9CI)

Ethanone, 2-hydroxy-1-(3-pyridinyl)- (9CI)

C7H7NO2 (137.0476762)


   

Cyclopropanecarboxylic acid, 1-amino-2,2-difluoro- (9CI)

Cyclopropanecarboxylic acid, 1-amino-2,2-difluoro- (9CI)

C4H5F2NO2 (137.0288334)


   

6-Methoxynicotinaldehyde

6-Methoxynicotinaldehyde

C7H7NO2 (137.0476762)


   

3-Chlorobenzonitrile

3-Chlorobenzonitrile

C7H4ClN (137.0032254)


   

2-Chlorobenzonitrile

2-Chlorobenzonitrile

C7H4ClN (137.0032254)


   

5-Formylthiophene-2-carbonitrile

5-Formylthiophene-2-carbonitrile

C6H3NOS (136.99353480000002)


   

4-Methylpicolinic acid

4-Methylpicolinic acid

C7H7NO2 (137.0476762)


   

6,7-Dihydro-1,2-benzisoxazol-4(5H)-one

6,7-Dihydro-1,2-benzisoxazol-4(5H)-one

C7H7NO2 (137.0476762)


   

Thieno[2,3-c]pyridine, 2,3-dihydro- (9CI)

Thieno[2,3-c]pyridine, 2,3-dihydro- (9CI)

C7H7NS (137.0299182)


   

3-cyano-1H-pyrazole-5-carboxylic acid

3-cyano-1H-pyrazole-5-carboxylic acid

C5H3N3O2 (137.0225258)


   

Benzaldehyde, 4-hydroxy-, oxime

Benzaldehyde, 4-hydroxy-, oxime

C7H7NO2 (137.0476762)


   

4-Chlorobenzonitrile

4-Chlorobenzonitrile

C7H4ClN (137.0032254)


   

4-Fluoro-3-hydroxybenzonitrile

4-Fluoro-3-hydroxybenzonitrile

C7H4FNO (137.0276906)


   

5-cyanofuran-2-carboxylic acid

5-cyanofuran-2-carboxylic acid

C6H3NO3 (137.0112928)


   

(R)-Azetidine-2-carboxylic acid hydrochloride

(R)-Azetidine-2-carboxylic acid hydrochloride

C4H8ClNO2 (137.0243538)


   

2-hydroxy-1-pyridin-4-ylethanone

2-hydroxy-1-pyridin-4-ylethanone

C7H7NO2 (137.0476762)


   

6-Methoxypicolinaldehyde

6-Methoxypicolinaldehyde

C7H7NO2 (137.0476762)


   

4-Chloro-2-ethynyl-pyridine

4-Chloro-2-ethynyl-pyridine

C7H4ClN (137.0032254)


   

5-Methylpicolinic acid

5-Methylpicolinic acid

C7H7NO2 (137.0476762)


   

3-Methylisonicotinic acid

3-Methylisonicotinic acid

C7H7NO2 (137.0476762)


   

5-Nitroso-2-cresol

5-Nitroso-2-cresol

C7H7NO2 (137.0476762)


   

(2S)-2-Hydroxy(2-2H)butanedioic acid

(2S)-2-Hydroxy(2-2H)butanedioic acid

C4H3D3O5 (137.04035413399998)


   

2-Pyridinecarbonitrile,5-amino-3-fluoro-(9CI)

2-Pyridinecarbonitrile,5-amino-3-fluoro-(9CI)

C6H4FN3 (137.0389236)


   

2-Chloro-6-ethynylpyridine

2-Chloro-6-ethynylpyridine

C7H4ClN (137.0032254)


   

4-hydroxyphenylformamide

4-hydroxyphenylformamide

C7H7NO2 (137.0476762)


   

o-Fluorophenyl isocyanate

o-Fluorophenyl isocyanate

C7H4FNO (137.0276906)


   

2-Fluoro-5-hydroxybenzonitrile

2-Fluoro-5-hydroxybenzonitrile

C7H4FNO (137.0276906)


   

chloromethyl N,N-dimethylcarbamate

chloromethyl N,N-dimethylcarbamate

C4H8ClNO2 (137.0243538)


   

(S)-3-Amino-gamma-butyrolactone hydrochloride

(S)-3-Amino-gamma-butyrolactone hydrochloride

C4H8ClNO2 (137.0243538)


   

6-Methylnicotinic acid

6-Methylnicotinic acid

C7H7NO2 (137.0476762)


   

2-Methylnicotinic acid

2-Methylnicotinic acid

C7H7NO2 (137.0476762)


   

2-Pyridineacetic acid

2-(pyridin-2-yl)acetic acid

C7H7NO2 (137.0476762)


   

2,3-dihydrofuro[3,2-b]pyridine N-oxide

2,3-dihydrofuro[3,2-b]pyridine N-oxide

C7H7NO2 (137.0476762)


   

3-Acetyl-4(1H)-pyridinone

3-Acetyl-4(1H)-pyridinone

C7H7NO2 (137.0476762)


   

(S)-Azetidine-2-carboxylic acid hydrochloride

(S)-Azetidine-2-carboxylic acid hydrochloride

C4H8ClNO2 (137.0243538)


   

6-hydroxy-5-methylnicotinaldehyde

6-hydroxy-5-methylnicotinaldehyde

C7H7NO2 (137.0476762)


   

3-Cyano-2-fluorophenol

3-Cyano-2-fluorophenol

C7H4FNO (137.0276906)


   

2-Amino-3-cyano-5-fluoropyridine

2-Amino-3-cyano-5-fluoropyridine

C6H4FN3 (137.0389236)


   

AZETIDINE-2-CARBOXYLIC ACID HYDROCHLORIDE

AZETIDINE-2-CARBOXYLIC ACID HYDROCHLORIDE

C4H8ClNO2 (137.0243538)


   

3-chloro-alaninemethyl ester

3-chloro-alaninemethyl ester

C4H8ClNO2 (137.0243538)


   

Benzo[d][1,3]dioxol-4-amine

Benzo[d][1,3]dioxol-4-amine

C7H7NO2 (137.0476762)


   

Thiazolo[4,5-d]pyrimidine (8CI,9CI)

Thiazolo[4,5-d]pyrimidine (8CI,9CI)

C5H3N3S (137.0047678)


   

3-Amino-3-iminopropanamide hydrochloride (1:1)

3-Amino-3-iminopropanamide hydrochloride (1:1)

C3H8ClN3O (137.0355868)


   

3-Hydroxy-2-methylisonicotinaldehyde

3-Hydroxy-2-methylisonicotinaldehyde

C7H7NO2 (137.0476762)


   

2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

C7H7NO2 (137.0476762)


   

2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

C5H3N3O2 (137.0225258)


   

2-Fluoro-4-hydroxybenzonitrile

2-Fluoro-4-hydroxybenzonitrile

C7H4FNO (137.0276906)


   

L-homoserine lactone hydrochloride

L-homoserine lactone hydrochloride

C4H8ClNO2 (137.0243538)


   

6-fluoroimidazo[1,2-b]pyridazine

6-fluoroimidazo[1,2-b]pyridazine

C6H4FN3 (137.0389236)


   

2-Chloro-N-methoxy-N-methylacetamide

2-Chloro-N-methoxy-N-methylacetamide

C4H8ClNO2 (137.0243538)


   

S-Hydroxycysteine

S-Hydroxycysteine

C3H7NO3S (137.0146632)


   

Dimethylarsinate

Dimethylarsinate

C2H6AsO2- (136.9583736)


The arsenic oxoanion that is the conjugate base of dimethylarsinic acid. D010575 - Pesticides > D006540 - Herbicides COVID info from PDB, Protein Data Bank D016573 - Agrochemicals Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

3-Hydroxybenzoate

3-Hydroxybenzoate

C7H5O3- (137.023868)


A monohydroxybenzoate that is the conjugate base of 3-hydroxybenzoic acid.

   
   

2-Oxopropane sulfonate

2-Oxopropane sulfonate

C3H5O4S- (136.990855)


   

Phenylcarbamic acid

Phenylcarbamic acid

C7H7NO2 (137.0476762)


   

Ammonium magnesium orthophosphate

Ammonium magnesium orthophosphate

H4MgNO4P (136.9728454)


   

5-Aminosalicylaldehyde

5-Aminosalicylaldehyde

C7H7NO2 (137.0476762)


   

4-Acetoxypyridine

4-Acetoxypyridine

C7H7NO2 (137.0476762)


   

Diethyl phosphonate

Diethyl phosphonate

C4H10O3P+ (137.036754)


   

3-{[Oxido(oxo)phosphino]oxy}propan-1-olate

3-{[Oxido(oxo)phosphino]oxy}propan-1-olate

C3H6O4P- (137.0003706)


   

Methyl Nicotinate

Methyl Nicotinate

C7H7NO2 (137.0476762)


Methyl nicotinate, the methyl ester of Niacin found in alcoholic beverages, that is used as an active ingredient as a rubefacient in over-the-counter topical preparations indicated for muscle and joint pain[1]. Methyl nicotinate, the methyl ester of Niacin found in alcoholic beverages, that is used as an active ingredient as a rubefacient in over-the-counter topical preparations indicated for muscle and joint pain[1].

   

Salicylate

Salicylate

C7H5O3- (137.023868)


D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents A monohydroxybenzoate that is the conjugate base of salicylic acid. D002491 - Central Nervous System Agents > D000700 - Analgesics D004791 - Enzyme Inhibitors

   

4-hydroxybenzoate

4-hydroxybenzoate

C7H5O3- (137.023868)


The conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1. D010592 - Pharmaceutic Aids > D011310 - Preservatives, Pharmaceutical > D010226 - Parabens COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

Trans-urocanate

Trans-urocanate

C6H5N2O2- (137.035101)


A urocanate obtained by deprotonation of the carboxy group of trans-urocanic acid; major species at pH 7.3. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

(2S,3S)-2-azaniumyl-4-fluoro-3-hydroxybutanoate

(2S,3S)-2-azaniumyl-4-fluoro-3-hydroxybutanoate

C4H8FNO3 (137.048819)


   

Sodium ammonium phosphate

Sodium ammonium phosphate

H5NNaO4P (136.98539)


   

3-Sulfopropanal

3-Sulfopropanal

C3H5O4S- (136.990855)


   

(1R,2S)-epoxypropylphosphonate(1-)

(1R,2S)-epoxypropylphosphonate(1-)

C3H6O4P- (137.0003706)


An organophosphonate oxoanion obtained by deprotonation of one of the two phosphonate OH groups of (1R,2S)-epoxypropylphosphonic acid; major species at pH 7.3.

   

1-Mononitroglycerol

1-Mononitroglycerol

C3H7NO5 (137.0324212)


   

Methylacetylphosphonate

Methylacetylphosphonate

C3H6O4P- (137.0003706)


   

2-Oxido-5-methylquinone

2-Oxido-5-methylquinone

C7H5O3- (137.023868)


   

1-Carboxymethylpyridinium

1-Carboxymethylpyridinium

C7H7NO2 (137.0476762)


   

Acetonylphosphonate

Acetonylphosphonate

C3H6O4P- (137.0003706)


   

Butyl(hydroxy)phosphinate

Butyl(hydroxy)phosphinate

C4H10O3P- (137.036754)


   

2-Aminopyridine-3-carboxylate

2-Aminopyridine-3-carboxylate

C6H5N2O2- (137.035101)


   

6-Aminonicotinate

6-Aminonicotinate

C6H5N2O2- (137.035101)


   

(2R)-2-azaniumyl-3-hydroxysulfanylpropanoate

(2R)-2-azaniumyl-3-hydroxysulfanylpropanoate

C3H7NO3S (137.0146632)


   

1-Aminocyclopropylphosphonic acid

1-Aminocyclopropylphosphonic acid

C3H8NO3P (137.0241788)


   
   

nitrotoluene

2-Nitrotoluene

C7H7NO2 (137.0476762)


   
   

S-hydroxy-L-cysteine

S-hydroxy-L-cysteine

C3H7NO3S (137.0146632)


A cysteine derivative consisting of L-cysteine carrying an S-hydroxy-substituent.

   

1-Methyl-4-nitrobenzene

1-Methyl-4-nitrobenzene

C7H7NO2 (137.0476762)


4-Nitrotoluene, being a volatile organic compound, can potentially penetrate the skin epidermis under certain conditions. The skin is a complex barrier that can prevent many substances from entering the body, but it is not impervious to all chemicals, especially those that are small, lipophilic (fat-soluble), and volatile. The epidermis, the outermost layer of the skin, consists of several sub-layers, including the stratum corneum, which is the primary barrier to external agents. Substances can pass through the skin via two main routes: transcellular (through the cells) and intercellular (between the cells). The efficiency of this penetration depends on various factors, such as the concentration of the compound, the duration of exposure, the condition of the skin (e.g., damaged or intact), and the chemical's properties. In the case of 4-nitrotoluene, if there is direct contact with the skin, especially in liquid or high vapor concentration forms, it could potentially penetration through the skin layers. This is particularly a concern in occupational settings where workers might be exposed to this compound without adequate protection. To minimize the risk of skin absorption, it is crucial to use appropriate personal protective equipment, such as gloves and aprons, when handling 4-nitrotoluene or any other potentially hazardous chemicals. In case of skin contact, it is important to wash the affected area immediately with soap and water and seek medical attention if necessary.

   

THIOBENZAMIDE

THIOBENZAMIDE

C7H7NS (137.0299182)


D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents

   

4-fluoro-L-threonine zwitterion

4-fluoro-L-threonine zwitterion

C4H8FNO3 (137.048819)


Zwitterionic form of 4-fluoro-L-threonine.

   

3-oxopropane-1-sulfonate

3-oxopropane-1-sulfonate

C3H5O4S (136.990855)


An organosulfonate oxoanion that is the conjugate base of 3-oxopropane-1-sulfonic acid, obtained by deprotonation of the sulfo group; major species at pH 7.3.

   

Betaine homarine

Betaine homarine

C7H7NO2 (137.0476762)


A natural product found in Paramuricea clavata.

   

1H-Pyrrolo[2,1-c][1,4]thiazine

1H-Pyrrolo[2,1-c][1,4]thiazine

C7H7NS (137.0299182)


   

S-oxy-L-cysteine

S-oxy-L-cysteine

C3H7NO3S (137.0146632)


A cysteine derivative consiting of L-cysteine carrying an S-oxy-substituent.

   

4-ammoniobenzoate

4-ammoniobenzoate

C7H7NO2 (137.0476762)


A zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-aminobenzoic acid.

   

Urocanate

Urocanate

C6H5N2O2 (137.035101)


An monocarboxylic acid anion that is the conjugate base of urocanic acid.

   

N-Methylnicotinate

N-Methylnicotinate

C7H7NO2 (137.0476762)


An iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group.

   

Pyridylacetic acid

Pyridylacetic acid

C7H7NO2 (137.0476762)