Gene Association: TG

griffonin

C14H19NO8 (329.1111)

Lithospermoside is a glycoside. Lithospermoside is a natural product found in Tylosema fassoglense, Semiaquilegia adoxoides, and other organisms with data available. Lithospermoside (Griffonin) is a nature product isolated from the stem bark of Semiaquilegia adoxoides [1]. Lithospermoside (Griffonin) is a nature product isolated from the stem bark of Semiaquilegia adoxoides [1].

Tacrolimus

C44H69NO12 (803.482)

Tacrolimus (also FK-506 or Fujimycin) is an immunosuppressive drug whose main use is after organ transplant to reduce the activity of the patients immune system and so the risk of organ rejection. It is also used in a topical preparation in the treatment of severe atopic dermatitis, severe refractory uveitis after bone marrow transplants, and the skin condition vitiligo. It was discovered in 1984 from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. Tacrolimus is chemically known as a macrolide. It reduces peptidyl-prolyl isomerase activity by binding to the immunophilin FKBP-12 (FK506 binding protein) creating a new complex. This FKBP12-FK506 complex interacts with and inhibits calcineurin thus inhibiting both T-lymphocyte signal transduction and IL-2 transcription. It is used in foods as emulsifier, stabiliser, thickener, gelling agent, formulation aid and firming agent; ice-cream stabiliser, used to improve the yield of curds in soft cheese, to increase the yield of doughs and baked products, as a binder and lubricant in sausages, and as thickener or viscosity control agent in beverages, salad dressings and relishes D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents > D016559 - Tacrolimus D004791 - Enzyme Inhibitors > D065095 - Calcineurin Inhibitors Tacrolimus (anhydrous) is a macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has a role as an immunosuppressive agent and a bacterial metabolite. Tacrolimus (also FK-506 or Fujimycin) is an immunosuppressive drug whose main use is after organ transplant to reduce the activity of the patients immune system and so the risk of organ rejection. It is also used in a topical preparation in the treatment of severe atopic dermatitis, severe refractory uveitis after bone marrow transplants, and the skin condition vitiligo. It was discovered in 1984 from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. Tacrolimus is chemically known as a macrolide. It reduces peptidyl-prolyl isomerase activity by binding to the immunophilin FKBP-12 (FK506 binding protein) creating a new complex. This FKBP12-FK506 complex inhibits calcineurin which inhibits T-lymphocyte signal transduction and IL-2 transcription. Tacrolimus anhydrous is a Calcineurin Inhibitor Immunosuppressant. The mechanism of action of tacrolimus anhydrous is as a Calcineurin Inhibitor. Tacrolimus is a calcineurin inhibitor and potent immunosuppressive agent used largely as a means of prophylaxis against cellular rejection after transplantation. Tacrolimus therapy can be associated with mild serum enzyme elevations, and it has been linked to rare instances of clinically apparent cholestatic liver injury. Tacrolimus is a natural product found in Streptomyces clavuligerus, Streptomyces hygroscopicus, and other organisms with data available. Tacrolimus is a macrolide isolated from Streptomyces tsukubaensis. Tacrolimus binds to the FKBP-12 protein and forms a complex with calcium-dependent proteins, thereby inhibiting calcineurin phosphatase activity and resulting in decreased cytokine production. This agent exhibits potent immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation. Tacrolimus possesses similar immunosuppressive properties to cyclosporine, but is more potent. Tacrolimus Anhydrous is anhydrous from of tacrolimus, a macrolide isolated from Streptomyces tsukubaensis. Tacrolimus binds to the FKBP-12 protein and forms a complex with calcium-dependent proteins, thereby inhibiting calcineurin phosphatase activity and resulting in decreased cytokine production. This agent exhibits potent immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation. Tacrolimus possesses similar immunosuppressive properties to cyclosporine, but is more potent. A macrolide isolated from the culture broth of a strain of Streptomyces tsukubaensis that has strong immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation in vitro. D - Dermatologicals > D11 - Other dermatological preparations > D11A - Other dermatological preparations > D11AH - Agents for dermatitis, excluding corticosteroids L - Antineoplastic and immunomodulating agents > L04 - Immunosuppressants > L04A - Immunosuppressants > L04AD - Calcineurin inhibitors C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C146638 - Calcineurin Inhibitor COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Cepharanthine

C37H38N2O6 (606.273)

Cepharanthine is a bisbenzylisoquinoline alkaloid from tubers of Stephania; stimulates recovery of immunologic function in lymphatic system after administration of antineoplastic agents or x-irradiation. It is a member of isoquinolines and a bisbenzylisoquinoline alkaloid. Cepharanthine is a natural product found in Stephania sinica, Stephania cephalantha, and other organisms with data available. A bisbenzylisoquinoline alkaloid from tubers of Stephania; stimulates recovery of immunologic function in lymphatic system after administration of antineoplastic agents or x-irradiation. C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D020011 - Protective Agents > D011837 - Radiation-Protective Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D000970 - Antineoplastic Agents D018501 - Antirheumatic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Origin: Plant; SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids Cepharanthine is a natural product that can be isolated from the plant Stephania?cephalantha?Hayata. Cepharanthine has anti-severe acute respiratory syndrome coronavirus 2 (anti-SARS-CoV-2) activities. Cepharanthine has good effective in suppressing viral proliferation (half maximal (50\\%) inhibitory concentration (IC50) and 90\\% inhibitory concentration (IC90) values of 1.90 and 4.46?μM[1]. Cepharanthine can also effectively reverses P-gp-mediated multidrug resistance in K562 cells and increase enhances the sensitivity of anticancer agents in xenograft mice model[2][3]. Cepharanthine shows inhibitory effects of human liver cytochrome P450 enzymes CYP3A4, CYP2E1 and CYP2C9. Cepharanthine has antitumor, anti-inflammatory and antinociceptive effects[4][5][6][7][8]. Cepharanthine is a natural product that can be isolated from the plant Stephania?cephalantha?Hayata. Cepharanthine has anti-severe acute respiratory syndrome coronavirus 2 (anti-SARS-CoV-2) activities. Cepharanthine has good effective in suppressing viral proliferation (half maximal (50\%) inhibitory concentration (IC50) and 90\% inhibitory concentration (IC90) values of 1.90 and 4.46?μM[1]. Cepharanthine can also effectively reverses P-gp-mediated multidrug resistance in K562 cells and increase enhances the sensitivity of anticancer agents in xenograft mice model[2][3]. Cepharanthine shows inhibitory effects of human liver cytochrome P450 enzymes CYP3A4, CYP2E1 and CYP2C9. Cepharanthine has antitumor, anti-inflammatory and antinociceptive effects[4][5][6][7][8].

L-Leucine

C6H13NO2 (131.0946)

Leucine (Leu) or L-leucine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (‚ÄìNH2) and carboxyl (‚ÄìCOOH) functional groups, along with a side chain (R group) specific to each amino acid. L-leucine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Leucine is found in all organisms ranging from bacteria to plants to animals. It is classified as a non-polar, uncharged (at physiological pH) aliphatic amino acid. Leucine is essential in humans, meaning the body cannot synthesize it, and it must be obtained from the diet. Human dietary sources are foods that contain protein, such as meats, dairy products, soy products, beans and legumes. L-Leucine is a branched chain amino acid (BCAA). The BCAAs consist of leucine, valine and isoleucine (and occasionally threonine). BCAAs are essential amino acids whose carbon structure is marked by a branch point at the beta-carbon position. BCAAs are critical to human life and are particularly involved in stress, energy and muscle metabolism. BCAA supplementation as therapy, both oral and intravenous, in human health and disease holds great promise. BCAAs have different metabolic routes, with valine going solely to carbohydrates (glucogenic), leucine solely to fats (ketogenic) and isoleucine being both a glucogenic and a ketogenic amino acid. The different metabolism accounts for different requirements for these essential amino acids in humans: 12 mg/kg, 14 mg/kg and 16 mg/kg of valine, leucine and isoleucine respectively. The primary metabolic end products of leucine metabolism are acetyl-CoA and acetoacetate; consequently, it is one of the two exclusively ketogenic amino acids, with lysine being the other. Leucine is the most important ketogenic amino acid in humans. The vast majority of l-leucine metabolism is initially catalyzed by the branched-chain amino acid aminotransferase enzyme, producing alpha-ketoisocaproate (alpha-KIC). alpha-KIC is metabolized by the mitochondrial enzyme branched-chain alpha-ketoacid dehydrogenase, which converts it to isovaleryl-CoA. Isovaleryl-CoA is subsequently metabolized by the enzyme isovaleryl-CoA dehydrogenase and converted to beta-methylcrotonyl-CoA (MC-CoA), which is used in the synthesis of acetyl-CoA and other compounds. During biotin deficiency, HMB can be synthesized from MC-CoA via enoyl-CoA hydratase and an unknown thioesterase enzyme, which convert MC-CoA into HMB-CoA and HMB-CoA into HMB respectively. Leucine has the capacity to directly stimulate myofibrillar muscle protein synthesis (PMID 15051860). This effect of leucine arises results from its role as an activator of the mechanistic target of rapamycin (mTOR) (PMID 23551944) a serine-threonine protein kinase that regulates protein biosynthesis and cell growth. The activation of mTOR by leucine is mediated through Rag GTPases. Leucine, like other BCAAs, is associated with insulin resistance. In particular, higher levels of leucine are observed in the blood of diabetic mice, rats, and humans (PMID 25287287). BCAAs such as leucine have different deficiency symptoms. Valine deficiency is marked by neurological defects in the brain, while isoleucine deficiency is marked by muscle tremors. Persistently low leucine levels can result in decreased appetite, poor feeding, lethargy, poor growth, weight loss, skin rashes, hair loss, and desquamation. Many types of inborn errors of BCAA metabolism exist and these are marked by various abnormalities. The most common form is maple syrup urine disease, marked by a characteristic urinary odor. Other abnormalities are associated with a wide range of symptoms, such as mental retardation, ataxia, hypoglycemia, spinal muscle atrophy, rash, vomiting and excessive muscle movement. Most forms of BCAA metabolism errors are corrected by dietary res... L-leucine is the L-enantiomer of leucine. It has a role as a plant metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a leucine and a L-alpha-amino acid. It is a conjugate base of a L-leucinium. It is a conjugate acid of a L-leucinate. It is an enantiomer of a D-leucine. It is a tautomer of a L-leucine zwitterion. An essential branched-chain amino acid important for hemoglobin formation. L-Leucine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Leucine is one of nine essential amino acids in humans (provided by food), Leucine is important for protein synthesis and many metabolic functions. Leucine contributes to regulation of blood-sugar levels; growth and repair of muscle and bone tissue; growth hormone production; and wound healing. Leucine also prevents breakdown of muscle proteins after trauma or severe stress and may be beneficial for individuals with phenylketonuria. Leucine is available in many foods and deficiency is rare. (NCI04) Leucine (abbreviated as Leu or L)[2] is a branched-chain л±-amino acid with the chemical formulaHO2CCH(NH2)CH2CH(CH3)2. Leucine is classified as a hydrophobic amino acid due to its aliphatic isobutyl side chain. It is encoded by six codons (UUA, UUG, CUU, CUC, CUA, and CUG) and is a major component of the subunits in ferritin, astacin, and other buffer proteins. Leucine is an essential amino acid, meaning that the human body cannot synthesize it, and it therefore must be ingested. It is important for hemoglobin formation. An essential branched-chain amino acid important for hemoglobin formation. See also: Isoleucine; Leucine (component of) ... View More ... Dietary supplement, nutrient [DFC]. (±)-Leucine is found in many foods, some of which are green bell pepper, italian sweet red pepper, green zucchini, and red bell pepper. L-Leucine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=61-90-5 (retrieved 2024-07-01) (CAS RN: 61-90-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). L-Leucine is an essential branched-chain amino acid (BCAA), which activates the mTOR signaling pathway[1]. L-Leucine is an essential branched-chain amino acid (BCAA), which activates the mTOR signaling pathway[1]. L-Leucine is an essential branched-chain amino acid (BCAA), which activates the mTOR signaling pathway[1]. L-Leucine is an essential branched-chain amino acid (BCAA), which activates the mTOR signaling pathway[1].

Artemisinic

C15H22O2 (234.162)

(+)-artemisinic acid is a monocarboxylic acid that is prop-2-enoic acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua. It has a role as a metabolite. It is a monocarboxylic acid, a carbobicyclic compound, a sesquiterpenoid and a member of octahydronaphthalenes. It is functionally related to a (+)-artemisinic alcohol. It is a conjugate acid of a (+)-artemisinate. Artemisinic acid is a natural product found in Artemisia apiacea, Artemisia annua, and other organisms with data available. A monocarboxylic acid that is prop-2-enoic acid which is substituted at position 2 by a 4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpenoid precursor of artemisinin, obtained from sweet wormwood, Artemisia annua. D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides Artemisinic acid (Qing Hao acid), an amorphane sesquiterpene isolated from Artemisia annua L., possesses a variety of pharmacological activity, such as antimalarial activity, anti-tumor activity, antipyretic effect, antibacterial activity, allelopathy effect and anti-adipogenesis effect[1]. Artemisinic acid (Qing Hao acid), an amorphane sesquiterpene isolated from Artemisia annua L., possesses a variety of pharmacological activity, such as antimalarial activity, anti-tumor activity, antipyretic effect, antibacterial activity, allelopathy effect and anti-adipogenesis effect[1].

Senecionine

C18H25NO5 (335.1733)

Senecionine is a pyrrolizidine alkaloid isolated from the plant species of the genus Senecio. It has a role as a plant metabolite. It is a lactone, a pyrrolizidine alkaloid and a tertiary alcohol. It is functionally related to a senecionan. It is a conjugate base of a senecionine(1+). Senecionine is a natural product found in Dorobaea pimpinellifolia, Crotalaria micans, and other organisms with data available. Senecionine is an organic compound with the chemical formula C18H25NO5. It is classified as a pyrrolizidine alkaloid. See also: Petasites hybridus root (part of); Tussilago farfara flower (part of); Tussilago farfara leaf (part of). A pyrrolizidine alkaloid isolated from the plant species of the genus Senecio. D000970 - Antineoplastic Agents Annotation level-1 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2251 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 122 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 102 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 142 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 152 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 162 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 172 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 132 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 112 [Raw Data] CB082a_Senecionine_pos_40eV_CB000034.txt [Raw Data] CB082a_Senecionine_pos_10eV_CB000034.txt [Raw Data] CB082a_Senecionine_pos_30eV_CB000034.txt [Raw Data] CB082a_Senecionine_pos_20eV_CB000034.txt [Raw Data] CB082a_Senecionine_pos_50eV_CB000034.txt Senecionine (Senecionan-11,16-dione, 12-hydroxy-) is a pyrrolizidine alkaloid could be isolated from Senecio vulgaris. Senecionine decreases the activities of glutathione S-transferase, aminopyrine demethylase and arylhydrocarbon hydroxylase (AHH)[1][2][3]. Senecionine (Senecionan-11,16-dione, 12-hydroxy-) is a pyrrolizidine alkaloid could be isolated from Senecio vulgaris. Senecionine decreases the activities of glutathione S-transferase, aminopyrine demethylase and arylhydrocarbon hydroxylase (AHH)[1][2][3].

Inokosterone

C27H44O7 (480.3087)

Inokosterone is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid, a 22-hydroxy steroid and a phytoecdysteroid. Inokosterone is a natural product found in Zoanthus, Rhaponticum carthamoides, and other organisms with data available.

Selenomethionine

C5H11NO2Se (196.9955)

L-selenomethionine is the L-enantiomer of selenomethionine. It is an enantiomer of a D-selenomethionine. It is a tautomer of a L-selenomethionine zwitterion. Selenomethionine is a naturally occuring amino acid in some plant materials such as cereal grains, soybeans and enriched yeast but it cannot be synthesized from animals or humans. It can be produced from post-structural modifications. *In vivo*, selenomethionine plays an essential role in acting as an antioxidant, where it depletes reactive oxygen species (ROS) and aids in the formation and recycling of glutathione, another important antioxidant. In comparison to selenite, which is the inorganic form of selenium, the organic form of selenomethionine is more readily absorbed in the human body. Selenomethionin is used in biochemical laboratories where its incorporation into proteins that need to be visualized enhances the performance of X-ray crystallography. L-Selenomethionine is the amino acid methionine with selenium substituting for the sulphur moiety. Methionine is an essential amino acid in humans, whereas selenium is a free-radical scavenging anti-oxidant, essential for the protection of various tissues from the damages of lipid peroxidation. As a trace mineral that is toxic in high doses, selenium is a cofactor for glutathione peroxidase, an anti-oxidant enzyme that neutralizes hydrogen peroxide. L-Selenomethionine is considered a safe, efficacious form of selenium and is readily bioavailable. Selenium may be chemoprotective for certain cancers, particularly prostate cancer. (NCI04) Diagnostic aid in pancreas function determination. Selenomethionine (CAS: 1464-42-2) is an amino acid containing selenium that cannot be synthesized by higher animals but can be obtained from plant material. Selenomethionine is the major seleno-compound in cereal grains (wheat grain, maize, and rice), soybeans, and enriched yeast. Seleno-compounds present in plants may have a profound effect on the health of animals and human subjects. It is now known that the total Se content cannot be used as an indication of its efficacy, but knowledge of individual selenocompounds is necessary to fully assess the significance. Thus, speciation of the seleno-compounds has moved to the forefront. Since animals and man are dependent upon plants for their nutritional requirements, this makes the types of seleno-compounds in plants even more critical. Se enters the food chain through incorporation into plant proteins, mostly as selenocysteine and selenomethionine at normal Se levels. There are two possible pathways for the catabolism of selenomethionine. One is the transsulfuration pathway via selenocystathionine to produce selenocysteine, which in turn is degraded into H2Se by the enzyme beta-lyase. The other pathway is the transamination-decarboxylation pathway. It was estimated that 90\\\\% of methionine is metabolized through this pathway and thus could be also the major route for selenomethionine catabolism (PMID:14748935). Found in onion, cabbage, coco de mono (Lecythis elliptica), Brazil nuts (Bertholletia excelsa), wheat grains and other plants. Dietary supplement for avoidance of Se deficiency in humans and ruminants C26170 - Protective Agent > C275 - Antioxidant The L-enantiomer of selenomethionine. L-SelenoMethionine, an L-isomer of Selenomethionine, is a major natural food-form of selenium. L-SelenoMethionin is a cancer chemopreventive agent that can reduce cancer incidence by dietary supplementation and induce apoptosis of cancer cells. L-SelenoMethionine also can increase expression of glutathione peroxidase[1][2][3]. Selenomethionine is a naturally occurring amino acid containing selenium and is a common natural food source.

Galactose

C6H12O6 (180.0634)

D-galactopyranose is a galactopyranose having D-configuration. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-galactose and a galactopyranose. D-Galactose is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). D-Galactose is a natural product found in Vigna subterranea, Lilium tenuifolium, and other organisms with data available. An aldohexose that occurs naturally in the D-form in lactose, cerebrosides, gangliosides, and mucoproteins. Deficiency of galactosyl-1-phosphate uridyltransferase (GALACTOSE-1-PHOSPHATE URIDYL-TRANSFERASE DEFICIENCY DISEASE) causes an error in galactose metabolism called GALACTOSEMIA, resulting in elevations of galactose in the blood. V - Various > V04 - Diagnostic agents > V04C - Other diagnostic agents > V04CE - Tests for liver functional capacity Acquisition and generation of the data is financially supported by the Max-Planck-Society

(S)-Reticuline

C19H23NO4 (329.1627)

(S)-Reticuline is an endogenous precursor of morphine (PMID: 15383669). (S)-Reticuline is a key intermediate in the synthesis of morphine, the major active metabolite of the opium poppy. "Endogenous morphine" has been long isolated and authenticated by mass spectrometry in trace amounts from animal- and human-specific tissue or fluids (PMID: 15874902). Human neuroblastoma cells (SH-SY5Y) were shown capable of synthesizing morphine as well. (S)-Reticuline undergoes a change of configuration at C-1 during its transformation into salutaridinol and thebaine. From thebaine, there is a bifurcate pathway leading to morphine proceeding via codeine or oripavine, in both plants and mammals (PMID 15937106). (S)-reticuline is the (S)-enantiomer of reticuline. It has a role as an EC 2.1.1.116 [3-hydroxy-N-methyl-(S)-coclaurine 4-O-methyltransferase] inhibitor. It is a conjugate base of a (S)-reticulinium(1+). It is an enantiomer of a (R)-reticuline. Reticuline is a natural product found in Fumaria capreolata, Berberis integerrima, and other organisms with data available. See also: Peumus boldus leaf (part of). Alkaloid from Papaver somniferum (opium poppy) and Annona reticulata (custard apple) The (S)-enantiomer of reticuline.

Guaiacol

C7H8O2 (124.0524)

O-methoxyphenol appears as colorless to amber crystals or liquid. Density (of solid) 1.129 g / cm3. Solidifies at 28 °C (82.4 °F), but may remain liquid for a long time even at a much lower temperature. Slightly water soluble. Soluble in aqueous sodium hydroxide. Used medicinally as an expectorant. Used, because of its anti-oxidant properties, as an anti-skinning agent for paints. Guaiacol is a monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. It has a role as an expectorant, a disinfectant, a plant metabolite and an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It is functionally related to a catechol. Guaiacol is an agent thought to have disinfectant properties and used as an expectorant. Guaiacol is a phenolic natural product first isolated from Guaiac resin and the oxidation of lignin. Guaiacol is also present in wood smoke, as a product of pyrolysis of lignin. Guaiacol has been found in the urine of patients with neuroblastoma and pheochromocytoma. Guaiacol is a natural product found in Verbascum lychnitis, Castanopsis cuspidata, and other organisms with data available. Guaiacol is a phenolic compound with a methoxy group and is the monomethyl ether of catechol. Guaiacol is readily oxidized by the heme iron of peroxidases including the peroxidase of cyclooxygenase (COX) enzymes. It therefore serves as a reducing co-substrate for COX reactions. Guaiacol is a phenolic natural product first isolated from Guaiac resin and the oxidation of lignin. It is a yellowish aromatic oil that is now commonly derived from guaiacum or wood creosote. It is used medicinally as an expectorant, antiseptic, and local anesthetic. Guaiacol is used in traditional dental pulp sedation, and has the property of inducing cell proliferation; guaiacol is a potent scavenger of reactive oxygen radicals and its radical scavenging activity may be associated with its effect on cell proliferation. Guaiacol is also used in the preparation of synthetic vanillin. Guaiacol is also present in wood smoke, as a product of pyrolysis of lignin. Guaiacol has been found in the urine of patients with neuroblastoma and pheochromocytoma. (A3556, A3559). 2-methoxyphenol is a metabolite found in or produced by Saccharomyces cerevisiae. An agent thought to have disinfectant properties and used as an expectorant. (From Martindale, The Extra Pharmacopoeia, 30th ed, p747) See also: Wood Creosote (part of); Tolu balsam (USP) (part of). Guaiacol is a phenolic compound with a methoxy group and is the monomethyl ether of catechol. Guaiacol is readily oxidized by the heme iron of peroxidases including the peroxidase of cyclooxygenase (COX) enzymes. It therefore serves as a reducing co-substrate for COX reactions. Guaiacol is a phenolic natural product first isolated from Guaiac resin and the oxidation of lignin. It is a yellowish aromatic oil that is now commonly derived from guaiacum or wood creosote. It is used medicinally as an expectorant, antiseptic, and local anesthetic. Guaiacol is used in traditional dental pulp sedation, and has the property of inducing cell proliferation; guaiacol is a potent scavenger of reactive oxygen radicals and its radical scavenging activity may be associated with its effect on cell proliferation. Guaiacol is also used in the preparation of synthetic vanillin. Guaiacol is also present in wood smoke, as a product of pyrolysis of lignin. Guaiacol has been found in the urine of patients with neuroblastoma and pheochromocytoma. (PMID 4344880, 16152729). Present in Parmesan cheese, tea and soybean. Flavouring ingredient. 2-Methoxyphenol is found in many foods, some of which are milk and milk products, asparagus, pepper (c. annuum), and wild celery. R - Respiratory system > R05 - Cough and cold preparations > R05C - Expectorants, excl. combinations with cough suppressants > R05CA - Expectorants A monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent C78273 - Agent Affecting Respiratory System > C29767 - Expectorant Guaiacol, a phenolic compound, inhibits LPS-stimulated COX-2 expression and NF-κB activation[1]. Anti-inflammatory activity[1]. Guaiacol, a phenolic compound, inhibits LPS-stimulated COX-2 expression and NF-κB activation[1]. Anti-inflammatory activity[1].

Castanospermine

C8H15NO4 (189.1001)

Castanospermine is a tetrahydroxyindolizidine alkaloid that consists of octahydroindolizine having four hydroxy substituents located at positions 1, 6, 7 and 8 (the 1S,6S,7R,8R,8aR-diastereomer). It has a role as a metabolite, an anti-HIV-1 agent, an anti-inflammatory agent and an EC 3.2.1.* (glycosidase) inhibitor. Castanospermine is a natural product found in Alexa grandiflora, Alexa wachenheimii, and other organisms with data available. A tetrahydroxyindolizidine alkaloid that consists of octahydroindolizine having four hydroxy substituents located at positions 1, 6, 7 and 8 (the 1S,6S,7R,8R,8aR-diastereomer). D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D007004 - Hypoglycemic Agents > D065089 - Glycoside Hydrolase Inhibitors D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents D004791 - Enzyme Inhibitors KEIO_ID C043 Castanospermine inhibits all forms of α- and β-glucosidases, especially glucosidase L.

Retronecine

C8H13NO2 (155.0946)

Retronecine is a member of pyrrolizines. Retronecine is a natural product found in Senecio nebrodensis, Lappula spinocarpos, and other organisms with data available. Retronecine is a pyrrolizidine alkaloid found in a variety of plants in the genera Senecio and Crotalaria, and the family Boraginaceae. It is the most common central core for other pyrrolizidine alkaloids. Origin: Plant; SubCategory_DNP: Alkaloids derived from ornithine, Pyrrolizidine alkaloids

Creatinine

C4H7N3O (113.0589)

Creatinine or creatine anhydride, is a breakdown product of creatine phosphate in muscle. The loss of water molecule from creatine results in the formation of creatinine. Creatinine is transferred to the kidneys by blood plasma, whereupon it is eliminated from the body by glomerular filtration and partial tubular excretion. Creatinine is usually produced at a fairly constant rate by the body. Measuring serum creatinine is a simple test and it is the most commonly used indicator of renal function. A rise in blood creatinine levels is observed only with marked damage to functioning nephrons; therefore this test is not suitable for detecting early kidney disease. The typical reference range for women is considered about 45-90 umol/l, for men 60-110 umol/l. Creatine and creatinine are metabolized in the kidneys, muscle, liver and pancreas. [HMDB]. Creatinine is a biomarker for the consumption of meat. Creatinine is found in many foods, some of which are canada blueberry, other bread, french plantain, and grape. Creatinine, or creatine anhydride, is a breakdown product of creatine phosphate in muscle. The loss of a water molecule from creatine results in the formation of creatinine. Creatinine is transferred to the kidneys by blood plasma, whereupon it is eliminated from the body by glomerular filtration and partial tubular excretion. Creatinine is usually produced at a fairly constant rate by the body. Measuring serum creatinine is a simple test and it is the most commonly used indicator of renal function. A rise in blood creatinine levels is observed only with marked damage to functioning nephrons. Therefore, this test is not suitable for detecting early kidney disease. The typical reference range for women is considered about 45-90 µmol/L; for men 60-110 µmol/L. Creatine and creatinine are metabolized in the kidneys, muscle, liver, and pancreas. Creatinine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=60-27-5 (retrieved 2024-07-01) (CAS RN: 60-27-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles. Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles.

Dibutyl phthalate

C16H22O4 (278.1518)

Di-n-phtalate is a manufactured chemical that does not occur naturally. It is an odorless and oily liquid that is colorless to faint yellow in color. It is slightly soluble in water and does not evaporate easily. Di-n-phtalate is used to make plastics more flexible and is also in carpet backings, paints, glue, insect repellents, hair spray, nail polish, and rocket fuel. N-butyl phthalate is a colorless oily liquid. It is insoluble in water. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams. It is combustible though it may take some effort to ignite. It is used in paints and plastics and as a reaction media for chemical reactions. Dibutyl phthalate is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. It has a role as an environmental contaminant, a teratogenic agent, a plasticiser, a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a phthalate ester and a diester. It is functionally related to a butan-1-ol. Dibutyl phthalate is used in making flexible plastics that are found in a variety of consumer products. It appears to have relatively low acute (short-term) and chronic (long-term) toxicity. No information is available regarding the effects in humans from inhalation or oral exposure to dibutyl phthalate, and only minimal effects have been noted in animals exposed by inhalation. No studies are available on the reproductive, developmental, or carcinogenic effects of dibutyl phthalate in humans. Animal studies have reported developmental and reproductive effects from oral exposure. EPA has classified dibutyl phthalate as a Group D, not classifiable as to human carcinogenicity. Dibutyl phthalate is a natural product found in Scutellaria amoena, Eleutherococcus sessiliflorus, and other organisms with data available. Dibutyl phthalate is found in cloves. DBP was added to the California Proposition 65 (1986) list of suspected teratogens in November 2006. It is a suspected endocrine disruptor. It was used in some nail polishes; all major producers began eliminating this chemical from nail polishes in the Fall of 2006. Dibutyl phthalate (DBP) is a commonly used plasticizer. It is also used as an additive to adhesives or printing inks. It is soluble in various organic solvents, e.g. in alcohol, ether and benzene. DBP is also used as an ectoparasiticide. A plasticizer used in most plastics and found in water, air, soil, plants and animals. It may have some adverse effects with long-term exposure. DBP was added to the California Proposition 65 (1986) list of suspected teratogens in November 2006. It is a suspected endocrine disruptor. It was used in some nail polishes; all major producers began eliminating this chemical from nail polishes in the Fall of 2006.; Dibutyl phthalate (DBP) is a commonly used plasticizer. It is also used as an additive to adhesives or printing inks. It is soluble in various organic solvents, e.g. in alcohol, ether and benzene. DBP is also used as an ectoparasiticide. Dibutyl phthalate is found in kohlrabi and cloves. Dibutyl phthalate is found in cloves. DBP was added to the California Proposition 65 (1986) list of suspected teratogens in November 2006. It is a suspected endocrine disruptor. It was used in some nail polishes; all major producers began eliminating this chemical from nail polishes in the Fall of 2006. Dibutyl phthalate (DBP) is a commonly used plasticizer. It is also used as an additive to adhesives or printing inks. It is soluble in various organic solvents, e.g. in alcohol, ether and benzene. DBP is also used as an ectoparasiticide. A phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents D010968 - Plasticizers ATC code: P03BX03 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10079; ORIGINAL_PRECURSOR_SCAN_NO 10075 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10082; ORIGINAL_PRECURSOR_SCAN_NO 10080 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10083; ORIGINAL_PRECURSOR_SCAN_NO 10080 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10016; ORIGINAL_PRECURSOR_SCAN_NO 10013 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10065; ORIGINAL_PRECURSOR_SCAN_NO 10063 CONFIDENCE standard compound; INTERNAL_ID 823; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10036; ORIGINAL_PRECURSOR_SCAN_NO 10031 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3670 EAWAG_UCHEM_ID 3670; CONFIDENCE standard compound INTERNAL_ID 4180; CONFIDENCE standard compound CONFIDENCE standard compound; INTERNAL_ID 4180 CONFIDENCE standard compound; INTERNAL_ID 8224 CONFIDENCE standard compound; INTERNAL_ID 199

Diethyl phthalic acid

C12H14O4 (222.0892)

Diethyl phthalic acid, also known as diethyl phthalate, 1,2-diethyl phthalic acid or 1,2-benzenedicarboxylic acid diethyl ester, is classified as a member of the benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Diethyl phthalic acid is considered to be practically insoluble (in water) and basic. This substance is commonly used to make plastics more flexible. Products in which it is found include toothbrushes, automobile parts, tools, toys, and food packaging. Diethyl phthalic acid can be released fairly easily from these products, as it is not part of the chain of chemicals (polymers) that makes up the plastic. Diethyl phthalic acid is also used in cosmetics, insecticides, and aspirin. Phthalate esters can cause reproductive and developmental toxicity. (L1900, A2883) It is a non-carcinogenic (not listed by IARC) potentially toxic compound. (ChemoSummarizer) CONFIDENCE standard compound; EAWAG_UCHEM_ID 3672 Same as: D03804

Dihexyl phthalate

C20H30O4 (334.2144)

CONFIDENCE standard compound; INTERNAL_ID 1314; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10876; ORIGINAL_PRECURSOR_SCAN_NO 10875 CONFIDENCE standard compound; INTERNAL_ID 1314; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10893; ORIGINAL_PRECURSOR_SCAN_NO 10892 CONFIDENCE standard compound; INTERNAL_ID 1314; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10920; ORIGINAL_PRECURSOR_SCAN_NO 10918 CONFIDENCE standard compound; INTERNAL_ID 1314; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10916; ORIGINAL_PRECURSOR_SCAN_NO 10915 CONFIDENCE standard compound; INTERNAL_ID 1314; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10914; ORIGINAL_PRECURSOR_SCAN_NO 10912 CONFIDENCE standard compound; INTERNAL_ID 1314; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10870; ORIGINAL_PRECURSOR_SCAN_NO 10868

tolkan

C12H18N2O (206.1419)

CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8628; ORIGINAL_PRECURSOR_SCAN_NO 8626 CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8663; ORIGINAL_PRECURSOR_SCAN_NO 8661 CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8683; ORIGINAL_PRECURSOR_SCAN_NO 8681 CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8581; ORIGINAL_PRECURSOR_SCAN_NO 8579 CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8616; ORIGINAL_PRECURSOR_SCAN_NO 8615 CONFIDENCE standard compound; INTERNAL_ID 33; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8680; ORIGINAL_PRECURSOR_SCAN_NO 8678 EAWAG_UCHEM_ID 286; CONFIDENCE standard compound CONFIDENCE standard compound; EAWAG_UCHEM_ID 286 CONFIDENCE standard compound; INTERNAL_ID 3518 CONFIDENCE standard compound; INTERNAL_ID 4005 CONFIDENCE standard compound; INTERNAL_ID 8381 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

2-Hydroxyphenethylamine

C8H11NO (137.0841)

2-Hydroxyphenethylamine, also known as beta-phenethanolamine or 2-amino-1-phenylethanol, belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. It is the simplest member of the class of phenylethanolamines that is 2-aminoethanol bearing a phenyl substituent at the 1-position. 2-Hydroxyphenethylamine exists in all living organisms, ranging from bacteria to humans. 2-Hydroxyphenethylamine ia an amine found in the brain. It may be modulator of sympathetic functions. Its derivatives are adrenergic agonists and antagonists. Simple amine found in the brain. It may be modulator of sympathetic functions. Its derivatives are adrenergic agonists and antagonists. It is also used in chemical industry. [HMDB] 2-Amino-1-phenylethanol is an analogue of noradrenaline.

Morphine-3-glucuronide

C23H27NO9 (461.1686)

Morphine-3-glucuronide belongs to the family of Morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants

N8-Acetylspermidine

C9H21N3O (187.1685)

N8-Acetylspermidine is a polyamine. The polyamines, found in virtually all living organisms, are a ubiquitous group of compounds that appear to play a vital role in many cellular processes involving nucleic acids including cell growth and differentiation. The polyamines, found in virtually all living organisms, are a ubiquitous group of compounds that appear to play a vital role in many cellular processes involving nucleic acids including cell growth and differentiation. Acetylation on the terminal nitrogen adjacent to the 4-carbon chain produces N8-acetylspermidine. This reaction is catalyzed by spermidine N8-acetyltransferase and does not result in the conversion of spermidine to putrescine but, instead, the product undergoes deacetylation. This acetyltransferase appears to be associated with chromatin in the cell nucleus and has been reported to be the same as (or related to) the enzyme(s) responsible for histone acetylation. N8-Acetylspermidine does not accumulate in tissues but rather appears to be rapidly deacetylated back to spermidine by a relatively specific cytosolic deacetylase, N8-acetylspermidine deacetylase. The function of this N8-acetylation/deacetylation pathway in cellular processes is not understood clearly, but several observations have suggested a role in cell growth and differentiation. (PMID: 12093478) [HMDB] N8-Acetylspermidine is a polyamine. The polyamines, found in virtually all living organisms, are a ubiquitous group of compounds that appear to play a vital role in many cellular processes involving nucleic acids including cell growth and differentiation. Acetylation on the terminal nitrogen adjacent to the 4-carbon chain produces N8-acetylspermidine. This reaction is catalyzed by spermidine N8-acetyltransferase and does not result in the conversion of spermidine to putrescine. Instead, the product undergoes deacetylation. This acetyltransferase appears to be associated with chromatin in the cell nucleus and has been reported to be the same as (or related to) the enzyme(s) responsible for histone acetylation. N8-Acetylspermidine does not accumulate in tissues but rather appears to be rapidly deacetylated back to spermidine by a relatively specific cytosolic deacetylase, N8-acetylspermidine deacetylase. The function of this N8-acetylation/deacetylation pathway in cellular processes is not understood clearly, but several observations have suggested a role in cell growth and differentiation (PMID: 12093478). KEIO_ID A112

N-Acetyllactosamine

C14H25NO11 (383.1428)

N-Acetyllactosamine, also known as galb1-4glcnacb or lacnac, belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. N-Acetyllactosamine exists in all living organisms, ranging from bacteria to humans. Structural unit in higher oligosaccharides present in human milk N-Acetyllactosamine (LacNAc), a nitrogen-containing disaccharide, is an important component of various oligosaccharides such as glycoproteins and sialyl Lewis X. N-Acetyllactosamine can be used as the starting material for the synthesis of various oligosaccharides. N-Acetyllactosamine has prebiotic effects[1][2].

N-Acetylputrescine

C6H14N2O (130.1106)

N-Acetylputrescine is a polyamine commonly occurring excreted in normal human urine (PMID 7775374). N-Acetylputrescine is the most abundant of all polyamines both in normal individuals and in patients with leukemia (PMID 9464484). N-Acetylputrescine is the N-acetylated form of the naturally occurring polyamine called putrescine. The N-acetylation is mediated by the enzyme diamine N-acetyltransferase. Putrescine is related to cadaverine (another polyamine). Both are produced by the breakdown of amino acids in living and dead organisms and both are toxic in large doses. Putrescine and cadaverine are largely responsible for the foul odor of putrefying flesh, but also contribute to the odor of such processes as bad breath and bacterial vaginosis. Putrescine is also found in semen. Putrescine attacks s-adenosyl methionine and converts it to spermidine. Spermidine in turn attacks another s-adenosyl methionine and converts it to spermine. Putrescine is synthesized in small quantities by healthy living cells by the action of ornithine decarboxylase. N-Acetylputrescine can be found in Corynebacterium as well (PMID:25919117). N-Acetylputrescine is a polyamine commonly occurring excreted in normal human urine (PMID 7775374). N-Acetylputrescine is the most abundant of all polyamines both in normal individuals and in patients with leukemia (PMID 9464484). N-Acetylputrescine is the N-acetylated form of the naturally occurring polyamine called putrescine. The N-acetylation is mediated by the enzyme diamine N-acetyltransferase. Putrescine is related to cadaverine (another polyamine). Both are produced by the breakdown of amino acids in living and dead organisms and both are toxic in large doses. Putrescine and cadaverine are largely responsible for the foul odor of putrefying flesh, but also contribute to the odor of such processes as bad breath and bacterial vaginosis. Putrescine is also found in semen. Putrescine attacks s-adenosyl methionine and converts it to spermidine. Spermidine in turn attacks another s-adenosyl methionine and converts it to spermine. Putrescine is synthesized in small quantities by healthy living cells by the action of ornithine decarboxylase. [HMDB] Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID A051

Prednisone

C21H26O5 (358.178)

Prednisone is only found in individuals that have used or taken this drug. It is a synthetic anti-inflammatory glucocorticoid derived from cortisone. It is biologically inert and converted to prednisolone in the liver. [PubChem]Prednisone is a glucocorticoid receptor agonist. It is first metabolized in the liver to its active form, prednisolone. Prednisolone crosses cell membranes and binds with high affinity to specific cytoplasmic receptors. The result includes inhibition of leukocyte infiltration at the site of inflammation, interference in the function of mediators of inflammatory response, suppression of humoral immune responses, and reduction in edema or scar tissue. The antiinflammatory actions of corticosteroids are thought to involve phospholipase A2 inhibitory proteins, lipocortins, which control the biosynthesis of potent mediators of inflammation such as prostaglandins and leukotrienes. CONFIDENCE standard compound; INTERNAL_ID 573; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3926; ORIGINAL_PRECURSOR_SCAN_NO 3924 CONFIDENCE standard compound; INTERNAL_ID 573; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8093; ORIGINAL_PRECURSOR_SCAN_NO 8092 CONFIDENCE standard compound; INTERNAL_ID 573; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3954; ORIGINAL_PRECURSOR_SCAN_NO 3949 CONFIDENCE standard compound; INTERNAL_ID 573; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8001; ORIGINAL_PRECURSOR_SCAN_NO 7998 CONFIDENCE standard compound; INTERNAL_ID 573; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3955; ORIGINAL_PRECURSOR_SCAN_NO 3954 CONFIDENCE standard compound; INTERNAL_ID 573; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8041; ORIGINAL_PRECURSOR_SCAN_NO 8039 CONFIDENCE standard compound; INTERNAL_ID 573; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3945; ORIGINAL_PRECURSOR_SCAN_NO 3943 CONFIDENCE standard compound; INTERNAL_ID 573; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8089; ORIGINAL_PRECURSOR_SCAN_NO 8086 CONFIDENCE standard compound; INTERNAL_ID 573; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8045; ORIGINAL_PRECURSOR_SCAN_NO 8040 CONFIDENCE standard compound; INTERNAL_ID 573; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3963; ORIGINAL_PRECURSOR_SCAN_NO 3961 CONFIDENCE standard compound; INTERNAL_ID 573; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8093; ORIGINAL_PRECURSOR_SCAN_NO 8091 CONFIDENCE standard compound; INTERNAL_ID 573; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3943; ORIGINAL_PRECURSOR_SCAN_NO 3941 A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07E - Intestinal antiinflammatory agents > A07EA - Corticosteroids acting locally H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AB - Glucocorticoids D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials CONFIDENCE standard compound; EAWAG_UCHEM_ID 3243 CONFIDENCE standard compound; INTERNAL_ID 2196 CONFIDENCE standard compound; INTERNAL_ID 2401 D000893 - Anti-Inflammatory Agents D000970 - Antineoplastic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Thyrotropin releasing hormone

C16H22N6O4 (362.1702)

Thyrotropin-releasing hormone (TRH), also called thyrotropin-releasing factor (TRF), thyroliberin or protirelin, is a tripeptide hormone that stimulates the release of thyroid-stimulating hormone and prolactin by the anterior pituitary. In humans, it also acts as a prolactin-releasing factor. It is also a neurotransmitter in the central nervous system. TRH is produced by the hypothalamus and travels across the median eminence to the pituitary via the hypophyseal portal system. In addition to the brain, TRH can also be detected in other areas of the body including the gastrointestinal system and pancreatic islets. Medical preparations of TRH are used in diagnostic tests of thyroid disorders and in acromegaly. [HMDB] This compound belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C76367 - Thyrotropin-Releasing Hormone Analogue V - Various > V04 - Diagnostic agents > V04C - Other diagnostic agents > V04CJ - Tests for thyreoidea function D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones KEIO_ID G117; [MS2] KO008963 KEIO_ID G117 Protirelin is a highly conserved neuropeptide that exerts the hormonal control of thyroid-stimulating hormone (TSH) levels as well as neuromodulatory functions.

Glutethimide

C13H15NO2 (217.1103)

Glutethimide is only found in individuals that have used or taken this drug. It is a hypnotic and sedative. Its use has been largely superseded by other drugs. [PubChem]Glutethimide seems to be a GABA agonist which helps induced sedation. It also induces CYP 2D6. When taken with codeine, it enables the body to convert higher amounts of the codeine (higher than the average 5 - 10\\%) to morphine. The general sedative effect also adds to the power of the combination. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CE - Piperidinedione derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic

Mesoridazine

C21H26N2OS2 (386.1486)

Mesoridazine is only found in individuals that have used or taken this drug. It is a phenothiazine antipsychotic with effects similar to chlorpromazine. [PubChem]Based upon animal studies, mesoridazine, as with other phenothiazines, acts indirectly on reticular formation, whereby neuronal activity into reticular formation is reduced without affecting its intrinsic ability to activate the cerebral cortex. In addition, the phenothiazines exhibit at least part of their activities through depression of hypothalamic centers. Neurochemically, the phenothiazines are thought to exert their effects by a central adrenergic blocking action. N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AC - Phenothiazines with piperidine structure D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C66883 - Dopamine Antagonist C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent

Iodotyrosine

C9H10INO3 (306.9705)

Iodotyrosine is an iodated derivative of L-tyrosine. This is an early precursor to L-thyroxine, one of the primary thyroid hormones. In the thyroid gland, iodide is trapped, transported, and concentrated in the follicular lumen for thyroid hormone synthesis. Before trapped iodide can react with tyrosine residues, it must be oxidized by thyroid peroxidase. Iodotyrosine is made from tyrosine via thyroid peroxidase and then further iodinated by this enzyme to make the di-iodo and tri-iodo variants. Two molecules of di-iodotyrosine combine to form T4, and one molecule of mono-iodotyrosine combines with one molecule of di-iodotyrosine to form T3. An iodated derivative of L-tyrosine. This is an early precursor to L-thyroxine, one of the primary thyroid hormones. In the thyroid gland, iodide is trapped, transported, and concentrated in the follicular lumen for thyroid hormone synthesis. Before trapped iodide can react with tyrosine residues, it must be oxidized by thyroid peroxidase. Iodotyrosine is made from tyrosine via thyroid peroxidase and then further iodinated by this enzyme to make the di-iodo and tri-iodo variants. Two molecules of di-iodotyrosine combine to form T4, and one molecule of mono-iodotyrosine combines with one molecule of di-iodotyrosine to form T3. [HMDB] D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones KEIO_ID I050; [MS3] KO009007 KEIO_ID I050; [MS2] KO009006 KEIO_ID I050; [MS3] KO009008 KEIO_ID I050 H-Tyr(3-I)-OH is a potent and effective tyrosine hydroxylase inhibitor. H-Tyr(3-I)-OH is an intermediate in the production of thyroid hormones and has a role as a human or mouse metabolite[1][2].

3,5-Diiodo-L-tyrosine

C9H9I2NO3 (432.8672)

3,5-Diiodo-L-tyrosine, also known as diiy or DIT, belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 3,5-Diiodo-L-tyrosine exists in all living organisms, ranging from bacteria to humans. In humans, 3,5-diiodo-L-tyrosine is involved in thyroid hormone synthesis. 3,5-Diiodo-L-tyrosine is a product from the iodination of monoiodotyrosine. A product from the iodination of monoiodotyrosine. In the biosynthesis of thyroid hormones, diiodotyrosine residues are coupled with other monoiodotyrosine or diiodotyrosine residues to form T4 or T3 thyroid hormones (thyroxine and triiodothyronine). [HMDB] H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones KEIO_ID D056

Betamethasone

C22H29FO5 (392.1999)

A glucocorticoid given orally, parenterally, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. Its lack of mineralocorticoid properties makes betamethasone particularly suitable for treating cerebral edema and congenital adrenal hyperplasia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p724) CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8694; ORIGINAL_PRECURSOR_SCAN_NO 8691 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8605; ORIGINAL_PRECURSOR_SCAN_NO 8603 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8664; ORIGINAL_PRECURSOR_SCAN_NO 8662 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8652; ORIGINAL_PRECURSOR_SCAN_NO 8651 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8702; ORIGINAL_PRECURSOR_SCAN_NO 8699 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8704; ORIGINAL_PRECURSOR_SCAN_NO 8702 A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07E - Intestinal antiinflammatory agents > A07EA - Corticosteroids acting locally H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AB - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01C - Antiinflammatory agents and antiinfectives in combination > S01CB - Corticosteroids/antiinfectives/mydriatics in combination D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07X - Corticosteroids, other combinations > D07XC - Corticosteroids, potent, other combinations R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BA - Glucocorticoids C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AA - Corticosteroids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids S - Sensory organs > S03 - Ophthalmological and otological preparations > S03B - Corticosteroids > S03BA - Corticosteroids D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BA - Corticosteroids, plain C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid S - Sensory organs > S02 - Otologicals > S02B - Corticosteroids > S02BA - Corticosteroids D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3242 D000893 - Anti-Inflammatory Agents

2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine

C20H23N (277.183)

2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine, also known as EDDP, is a major inactive metabolite of the opioid methadone. Methadone is an opioid drug that is often used to treat addiction to other opioids, such as heroin, oxycodone or fentanyl.​ Methadone is metabolised in the liver and small intestine where it is converted to EDDP through N-demethylation and cyclization by CYP3A4 (PMID: 15501692, 27320437). EDDP and methadone are eliminated through the kidneys. As such it is common to monitor the urine of patients in a clinical and forensic settings. EDDP is formed through N-desmethylmethadone reacting with itself and cyclizing through condensation of the secondary amine with the carbonyl group (PMID: 27320437). EDDP belongs to the family of compounds known as Diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. EDDP is only found in individuals who have taken or been given methadone. CONFIDENCE standard compound; EAWAG_UCHEM_ID 2825

Mycophenolic acid

C17H20O6 (320.126)

Mycophenolic acid is an an immunosuppresant drug and potent anti-proliferative, and can be used in place of the older anti-proliferative azathioprine. It is usually used as part of triple therapy including a calcineurin inhibitor (ciclosporin or tacrolimus) and prednisolone. It is also useful in research for the selection of animal cells that express the E. coli gene coding for XGPRT (xanthine guanine phosphoribosyltransferase). L - Antineoplastic and immunomodulating agents > L04 - Immunosuppressants > L04A - Immunosuppressants > L04AA - Selective immunosuppressants D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C471 - Enzyme Inhibitor > C2087 - Inosine Monophosphate Dehydrogenase Inhibitor C308 - Immunotherapeutic Agent > C574 - Immunosuppressant CONFIDENCE standard compound; INTERNAL_ID 8577 CONFIDENCE standard compound; INTERNAL_ID 2698 CONFIDENCE standard compound; INTERNAL_ID 4128 COVID info from COVID-19 Disease Map D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Mycophenolic acid is a potent uncompetitive inosine monophosphate dehydrogenase (IMPDH) inhibitor with an EC50 of 0.24 μM.?Mycophenolic acid demonstrates antiviral effects against a wide range of RNA viruses including influenza. Mycophenolic acid is an immunosuppressive agent. Antiangiogenic and antitumor effects[1][2].

Sulfanilic acid

C6H7NO3S (173.0147)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 652 KEIO_ID S073

Hexaconazole

C14H17Cl2N3O (313.0749)

CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9950; ORIGINAL_PRECURSOR_SCAN_NO 9948 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9938; ORIGINAL_PRECURSOR_SCAN_NO 9937 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9900; ORIGINAL_PRECURSOR_SCAN_NO 9899 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9947; ORIGINAL_PRECURSOR_SCAN_NO 9942 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9912; ORIGINAL_PRECURSOR_SCAN_NO 9911 CONFIDENCE standard compound; INTERNAL_ID 1269; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9988; ORIGINAL_PRECURSOR_SCAN_NO 9986

(1R)-trans-Phenothrin

C23H26O3 (350.1882)

Fenugrin a, also known as sumithrin or phenothrin, (1s-cis)-isomer, is a member of the class of compounds known as pyrethroids. Pyrethroids are organic compounds similar to the pyrethrins. Some pyrethroids containing a chrysanthemic acid esterified with a cyclopentenone (pyrethrins), or with a phenoxybenzyl group. Fenugrin a is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Fenugrin a can be found in fenugreek, which makes fenugrin a a potential biomarker for the consumption of this food product. Fenugrin a is a non-carcinogenic (not listed by IARC) potentially toxic compound. Following oral exposure, the treatment is symptomatic and supportive and includes monitoring for the development of hypersensitivity reactions with respiratory distress. Provide adequate airway management when needed. Gastric decontamination is usually not required unless the pyrethrin product is combined with a hydrocarbon. Following inhalation exposure, move patient to fresh air. monitor for respiratory distress. If cough or difficulty breathing develops, evaluate for respiratory tract irritation, bronchitis, or pneumonitis. Administer oxygen and assist ventilation as required. Treat bronchospasm with inhaled beta2 agonist and oral or parenteral corticosteroids. In case of eye exposure, irrigate exposed eyes with copious amounts of room temperature water for at least 15 minutes. If irritation, pain, swelling, lacrimation, or photophobia persist, the patient should be seen in a health care facility. If the contamination occurs through dermal exposure, Remove contaminated clothing and wash exposed area thoroughly with soap and water. A physician may need to examine the area if irritation or pain persists. Vitamin E topical application is highly effective in relieving parenthesis (L363) (T3DB). P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03A - Ectoparasiticides, incl. scabicides > P03AC - Pyrethrines, incl. synthetic compounds D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D016573 - Agrochemicals

8-Anilino-1-naphthalene sulfonate

C16H13NO3S (299.0616)

8-Anilino-1-naphthalene sulfonate belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. KEIO_ID A177

Thyroxine

C15H11I4NO4 (776.6867)

Thyroxine (3,5,3‚Ä≤,5‚Ä≤-tetraiodothyronine) or T4 is one of two major hormones derived from the thyroid gland, the other being triiodothyronine (T3). The major form of thyroid hormone in the blood is thyroxine (T4), which has a longer half-life than T3. In humans, the ratio of T4 to T3 released into the blood is approximately 14:1. T4 is converted to the active T3 (three to four times more potent than T4) within cells by enzymes known as deiodinases (5‚Ä≤-iodinase). Thyroxine is synthesized via the iodination of tyrosines (monoiodotyrosine) and the coupling of iodotyrosines (diiodotyrosine) in the thyroglobulin. Iodine is critical to the synthesis of thyroxine and other thyroid hormones. Through a reaction with the enzyme thyroperoxidase, iodine is covalently bound to tyrosine residues found in the thyroglobulin protein, forming monoiodotyrosine (MIT) and diiodotyrosine (DIT). Linking two moieties of DIT produces thyroxine. Combining one molecule of MIT and one molecule of DIT produces triiodothyronine. Thyroxine is released from thyroglobulin by proteolysis and secreted into the blood. Iodide is actively absorbed from the bloodstream and concentrated in the thyroid follicles where thyroxine is produced. If there is a deficiency of dietary iodine, the thyroid enlarges in an attempt to trap more iodine, resulting in a condition called goitre. More specifically, the lack of thyroid hormones will lead to decreased negative feedback on the pituitary gland, leading to increased production of thyroid-stimulating hormone, which causes the thyroid to enlarge, leading to goitre. Thyroxine can be peripherally de-iodinated to form triiodothyronine which exerts a broad spectrum of stimulatory effects on cell metabolism. Thyroid hormones function via a well-studied set of nuclear receptors, termed the thyroid hormone receptors. They act on nearly every cell in the body. In particular, thyroid hormones act to increase the basal metabolic rate, affect protein synthesis, help regulate long bone growth (synergy with growth hormone) and neural maturation, and increase the bodys sensitivity to catecholamines (such as adrenaline) by permissiveness. The thyroid hormones are essential to proper development and differentiation of all cells of the human body. These hormones also regulate protein, fat, and carbohydrate metabolism, affecting how human cells use energetic compounds. They also stimulate vitamin metabolism. Numerous physiological and pathological stimuli influence thyroid hormone synthesis. Levothyroxine, a manufactured form of thyroxine, was the most prescribed medication in the United States with more than 114 million prescriptions. Thyroxine, one of the two major hormones secreted by the thyroid gland (the other is triiodothyronine). Thyroxine’s principal function is to stimulate the consumption of oxygen and thus the metabolism of all cells and tissues in the body. Thyroxine is formed by the molecular addition of iodine to the amino acid tyrosine while the latter is bound to the protein thyroglobulin. Excessive secretion of thyroxine in the body is known as hyperthyroidism, and the deficient secretion of it is called hypothyroidism. Thyroid hormones are any hormones produced and released by the thyroid gland, namely triiodothyronine (T3) and thyroxine (T4). They are tyrosine-based hormones that are primarily responsible for regulation of metabolism. T3 and T4 are partially composed of iodine, derived from food.[2] A deficiency of iodine leads to decreased production of T3 and T4, enlarges the thyroid tissue and will cause the disease known as simple goitre.[3] The major form of thyroid hormone in the blood is thyroxine (T4), whose half-life of around one week[4] is longer than that of T3.[5] In humans, the ratio of T4 to T3 released into the blood is approximately 14:1.[6] T4 is converted to the active T3 (three to four times more potent than T4) within cells by deiodinases (5′-deiodinase). These are further processed by decarboxylation and deiodination to produce iodothyronamine (T1a) and thyronamine (T0a). All three isoforms of the deiodinases are selenium-containing enzymes, thus dietary selenium is essential for T3 production. The thyroid hormone is one of the factors responsible for the modulation of energy expenditure. This is achieved through several mechanisms, such as mitochondrial biogenesis, adaptive thermogenesis, etc.[7] American chemist Edward Calvin Kendall was responsible for the isolation of thyroxine in 1915.[8] In 2020, levothyroxine, a manufactured form of thyroxine, was the second most commonly prescribed medication in the United States, with more than 98 million prescriptions.[9][10] Levothyroxine is on the World Health Organization's List of Essential Medicines.[11] (-)-Thyroxine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=7488-70-2 (retrieved 2024-06-28) (CAS RN: 51-48-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). D-Thyroxine (D-T4) is a thyroid hormone that can inhibit TSH secretion. D-Thyroxine can be used for the research of hypercholesterolemia[1][2]. L-Thyroxine (Levothyroxine; T4) is a synthetic hormone for the research of hypothyroidism. DIO enzymes convert biologically active thyroid hormone (Triiodothyronine,T3) from L-Thyroxine (T4)[1].

N-acetylneuraminate

C11H19NO9 (309.106)

Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID A018; [MS2] KO008824 KEIO_ID A018 N-Acetylneuraminic acid is a sialic acid monosaccharide ubiquitous on cell membrane glycoproteins and glycolipids of mammalian cell ganglioglycerides, which plays a biological role in neurotransmission, leukocyte vasodilation, and viral or bacterial infection.

N-Glycolylneuraminic acid

C11H19NO10 (325.1009)

N-Glycolylneuraminic acid (Neu5Gc) is a widely expressed sialic acid found in most mammalian cells. Although humans are genetically deficient in producing Neu5Gc, small amounts are present in human cells and biofluids. Humans cannot synthesize Neu5Gc because the human gene CMAH is irreversibly mutated, though it is found in apes. This loss of the CMAH gene was estimated to have occurred two to three million years ago, just before the emergence of the genus Homo. A dietary origin of Neu5Gc was suggested by human volunteer studies. These trace amounts of Neu5Gc were determined to come from the consumption of animals in the human diet (i.e. red meats such as lamb, pork, and beef). Neu5Gc can also be found in dairy products, but to a lesser extent. Neu5Gc is not found in poultry and is found in only trace amounts in fish (Wikipedia). Isolated from beef serum KEIO_ID G062

D-Glucuronate

C6H10O7 (194.0427)

Glucuronic acid (CAS: 6556-12-3) is a carboxylic acid that has the structure of a glucose molecule that has had its sixth carbon atom (of six total) oxidized. The salts of glucuronic acid are known as glucuronates. Glucuronic acid is highly soluble in water. In humans, glucuronic acid is often linked to toxic or poisonous substances to allow for subsequent elimination, and to hormones to allow for easier transport. These linkages involve O-glycosidic bonds. The process is known as glucuronidation, and the resulting substances are known as glucuronides (or glucuronosides). Glucuronidation uses UDP-glucuronic acid (glucuronic acid linked via a glycosidic bond to uridine diphosphate) as an intermediate. UDP-glucuronic acid is formed in the liver of all animals. D-Glucuronic acid is an important intermediate isolated from many gums. D-Glucuronic acid and its derivative glucuronolactone are as a liver antidote in the prophylaxis of human health. D-Glucuronic acid has an anti-inflammatory effect for the skin[1]. D-Glucuronic acid is an important intermediate isolated from many gums. D-Glucuronic acid and its derivative glucuronolactone are as a liver antidote in the prophylaxis of human health. D-Glucuronic acid has an anti-inflammatory effect for the skin[1].

1-Hydroxypyrene

C16H10O (218.0732)

1-Hydroxypyrene is a metabolite of the noncarcinogen pyrene found in urine that is always a component of PAH mixtures. 1-hydroxypyrene is an accepted biomarker of carcinogenic Polycyclic aromatic hydrocarbons (PAH) dose(PMID: 15159317). PAH are a diverse group of environmental carcinogens formed during the incomplete combustion of organic matter. PAHs are believed to play an important role as causes of human cancer, particularly in certain occupational settings and in cigarette smokers. (PMID: 15247141) [HMDB] 1-Hydroxypyrene is a metabolite of the noncarcinogen pyrene found in urine that is always a component of PAH mixtures. 1-Hydroxypyrene is an accepted biomarker of carcinogenic polycyclic aromatic hydrocarbons (PAHs) dose (PMID: 15159317). PAHs are a diverse group of environmental carcinogens formed during the incomplete combustion of organic matter. PAHs are believed to play an important role as causes of human cancer, particularly in certain occupational settings and in cigarette smokers (PMID: 15247141). CONFIDENCE standard compound; INTERNAL_ID 500; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5366; ORIGINAL_PRECURSOR_SCAN_NO 5365 CONFIDENCE standard compound; INTERNAL_ID 500; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5365; ORIGINAL_PRECURSOR_SCAN_NO 5363 CONFIDENCE standard compound; INTERNAL_ID 500; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5373; ORIGINAL_PRECURSOR_SCAN_NO 5371 CONFIDENCE standard compound; INTERNAL_ID 500; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5353; ORIGINAL_PRECURSOR_SCAN_NO 5351 CONFIDENCE standard compound; INTERNAL_ID 500; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5367; ORIGINAL_PRECURSOR_SCAN_NO 5365 CONFIDENCE standard compound; INTERNAL_ID 500; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5334; ORIGINAL_PRECURSOR_SCAN_NO 5333 CONFIDENCE standard compound; INTERNAL_ID 44 D009676 - Noxae > D009153 - Mutagens 1-Hydroxypyrene, a biomarker of exposure to polycyclic aromatic hydrocarbons (PAHs), is analyzed in urine samples. 1-Hydroxypyrene is the major biomarker of exposure to pyrenes[1].

Guanosine diphosphate mannose

C16H25N5O16P2 (605.0772)

Guanosine diphosphate mannose, also known as gdp-D-mannose or guanosine pyrophosphoric acid mannose, is a member of the class of compounds known as purine nucleotide sugars. Purine nucleotide sugars are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. Guanosine diphosphate mannose is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Guanosine diphosphate mannose can be found in a number of food items such as sorrel, common persimmon, citrus, and butternut, which makes guanosine diphosphate mannose a potential biomarker for the consumption of these food products. Guanosine diphosphate mannose exists in all living species, ranging from bacteria to humans. In humans, guanosine diphosphate mannose is involved in a couple of metabolic pathways, which include fructose and mannose degradation and fructose intolerance, hereditary. Guanosine diphosphate mannose is also involved in fructosuria, which is a metabolic disorder. Guanosine diphosphate mannose or GDP-mannose is a nucleotide sugar that is a substrate for glycosyltransferase reactions in metabolism. This compound is a substrate for enzymes called mannosyltransferases . GDP-mannose is a nucleoside diphosphate sugar that is important in the production of fucosylated oligosaccharides. In particular, GDP-mannose is converted to GDP-fucose, which is the fucose donor in the construction of all mammalian fucosylated glycans. GDP-mannose is transformed to GDP-fucose via three enzymatic reactions carried out by two proteins, GDP-mannose 4,6-dehydratase (GMD) and a second enzyme, GDP-keto-6-deoxymannose 3,5-epimerase, 4-reductase. GDP-mannose 4,6-dehydratase (EC 4.2.1.47) catalyzes the chemical reaction: GDP-mannose <--> GDP-4-dehydro-6-deoxy-D-mannose + H2O. The epimerase converts the GDP-4-dehydro-6-deoxy-D-mannose to GDP-fucose (PMID: 12651883). GDP-mannose is also synthesized from mannose 1-phosphate via the enzyme ATP-mannose-1-phosphate-guanyltransferase and GTP. Acquisition and generation of the data is financially supported in part by CREST/JST.

resmethrin

C22H26O3 (338.1882)

DATA_PROCESSING MERGING RMBmix ver. 0.2.7; CONFIDENCE standard compound; INTERNAL_ID 158; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10738; ORIGINAL_PRECURSOR_SCAN_NO 10736 CONFIDENCE standard compound; INTERNAL_ID 158; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10738; ORIGINAL_PRECURSOR_SCAN_NO 10736 CONFIDENCE standard compound; INTERNAL_ID 158; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10701; ORIGINAL_PRECURSOR_SCAN_NO 10696 CONFIDENCE standard compound; INTERNAL_ID 158; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10728; ORIGINAL_PRECURSOR_SCAN_NO 10725 INTERNAL_ID 158; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10689; ORIGINAL_PRECURSOR_SCAN_NO 10685 CONFIDENCE standard compound; INTERNAL_ID 158; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10714; ORIGINAL_PRECURSOR_SCAN_NO 10710 CONFIDENCE standard compound; INTERNAL_ID 158; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10668; ORIGINAL_PRECURSOR_SCAN_NO 10665 CONFIDENCE standard compound; INTERNAL_ID 158; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10689; ORIGINAL_PRECURSOR_SCAN_NO 10685 D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D016573 - Agrochemicals

Dicloxacillin

C19H17Cl2N3O5S (469.0266)

Dicloxacillin is only found in individuals that have used or taken this drug. It is one of the penicillins which is resistant to penicillinase. [PubChem]Dicloxacillin exerts a bactericidal action against penicillin-susceptible microorganisms during the state of active multiplication. All penicillins inhibit the biosynthesis of the bacterial cell wall. By binding to specific penicillin-binding proteins (PBPs) located inside the bacterial cell wall, dicloxacillin inhibits the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins; it is possible that dicloxacillin interferes with an autolysin inhibitor. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01C - Beta-lactam antibacterials, penicillins > J01CF - Beta-lactamase resistant penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D010406 - Penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

Ioxynil

C7H3I2NO (370.8304)

CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4634; ORIGINAL_PRECURSOR_SCAN_NO 4633 CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4614; ORIGINAL_PRECURSOR_SCAN_NO 4611 CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4621; ORIGINAL_PRECURSOR_SCAN_NO 4618 CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4593; ORIGINAL_PRECURSOR_SCAN_NO 4590 CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4618; ORIGINAL_PRECURSOR_SCAN_NO 4615 CONFIDENCE standard compound; INTERNAL_ID 696; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4633; ORIGINAL_PRECURSOR_SCAN_NO 4631

Acebutolol

C18H28N2O4 (336.2049)

Acebutolol is only found in individuals that have used or taken this drug. It is a cardioselective beta-adrenergic antagonist with little effect on the bronchial receptors. The drug has stabilizing and quinidine-like effects on cardiac rhythm as well as weak inherent sympathomimetic action. [PubChem]Acebutolol is a selective β1-receptor antagonist. Activation of β1-receptors by epinephrine increases the heart rate and the blood pressure, and the heart consumes more oxygen. Acebutolol blocks these receptors, lowering the heart rate and blood pressure. This drug then has the reverse effect of epinephrine. In addition, beta blockers prevent the release of renin, which is a hormone produced by the kidneys which leads to constriction of blood vessels. C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AB - Beta blocking agents, selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents CONFIDENCE standard compound; INTERNAL_ID 2281

Trimeprazine

C18H22N2S (298.1504)

Trimeprazine is only found in individuals that have used or taken this drug. It is a phenothiazine derivative that is used as an antipruritic. [PubChem]Trimeprazine competes with free histamine for binding at HA-receptor sites. This antagonizes the effects of histamine on HA-receptors, leading to a reduction of the negative symptoms brought on by histamine HA-receptor binding. R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AD - Phenothiazine derivatives C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic D003879 - Dermatologic Agents > D000982 - Antipruritics

Azathioprine

C9H7N7O2S (277.0382)

Azathioprine is only found in individuals that have used or taken this drug. It is an immunosuppressive pro-drug. It is converted into 6-mercaptopurine in the body where it blocks purine metabolism and DNA synthesis.Azathioprine antagonizes purine metabolism and may inhibit synthesis of DNA, RNA, and proteins. It may also interfere with cellular metabolism and inhibit mitosis. Its mechanism of action is likely due to incorporation of thiopurine analogues into the DNA structure, causing chain termination and cytotoxicity. L - Antineoplastic and immunomodulating agents > L04 - Immunosuppressants > L04A - Immunosuppressants C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents C308 - Immunotherapeutic Agent > C574 - Immunosuppressant D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents D018501 - Antirheumatic Agents Azathioprine (BW 57-322) is an orally active immunosuppressive agent. Azathioprine can be converted in vivo to the active metabolite 6-mercaptopurine (6-MP). Azathioprine has myelosuppressive effects and induces apoptosis[1][3].

Carbimazole

C7H10N2O2S (186.0463)

Carbimazole is only found in individuals that have used or taken this drug. It is an imidazole antithyroid agent. Carbimazole is metabolized to methimazole, which is responsible for the antithyroid activity. [PubChem]Carbimazole is an aitithyroid agent that decreases the uptake and concentration of inorganic iodine by thyroid, it also reduces the formation of di-iodotyrosine and thyroxine. Once converted to its active form of methimazole, it prevents the thyroid peroxidase enzyme from coupling and iodinating the tyrosine residues on thyroglobulin, hence reducing the production of the thyroid hormones T3 and T4. H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BB - Sulfur-containing imidazole derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent

Propoxyphene

C22H29NO2 (339.2198)

Propoxyphene is only found in individuals that have used or taken this drug. It is a narcotic analgesic structurally related to methadone. Only the dextro-isomer has an analgesic effect; the levo-isomer appears to exert an antitussive effect. [PubChem]Propoxyphene acts as a weak agonist at OP1, OP2, and OP3 opiate receptors within the central nervous system (CNS). Propoxyphene primarily affects OP3 receptors, which are coupled with G-protein receptors and function as modulators, both positive and negative, of synaptic transmission via G-proteins that activate effector proteins. Binding of the opiate stimulates the exchange of GTP for GDP on the G-protein complex. As the effector system is adenylate cyclase and cAMP located at the inner surface of the plasma membrane, opioids decrease intracellular cAMP by inhibiting adenylate cyclase. Subsequently, the release of nociceptive neurotransmitters such as substance P, GABA, dopamine, acetylcholine, and noradrenaline is inhibited. Opioids such as propoxyphene also inhibit the release of vasopressin, somatostatin, insulin, and glucagon. Opioids close N-type voltage-operated calcium channels (OP2-receptor agonist) and open calcium-dependent inwardly rectifying potassium channels (OP3 and OP1 receptor agonist). This results in hyperpolarization and reduced neuronal excitability. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AC - Diphenylpropylamine derivatives D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent D002491 - Central Nervous System Agents > D000700 - Analgesics

Flupentixol

C23H25F3N2OS (434.164)

D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AF - Thioxanthene derivatives D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist C78272 - Agent Affecting Nervous System > C66883 - Dopamine Antagonist

Fluphenazine

C22H26F3N3OS (437.1749)

Fluphenazine is only found in individuals that have used or taken this drug. It is a phenothiazine used in the treatment of psychoses. Its properties and uses are generally similar to those of chlorpromazine. [PubChem]Fluphenazine blocks postsynaptic mesolimbic dopaminergic D1 and D2 receptors in the brain; depresses the release of hypothalamic and hypophyseal hormones and is believed to depress the reticular activating system thus affecting basal metabolism, body temperature, wakefulness, vasomotor tone, and emesis. N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AB - Phenothiazines with piperazine structure D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent

Melphalan

C13H18Cl2N2O2 (304.0745)

An alkylating nitrogen mustard that is used as an antineoplastic in the form of the levo isomer - melphalan, the racemic mixture - merphalan, and the dextro isomer - medphalan; toxic to bone marrow, but little vesicant action; potential carcinogen. [PubChem] L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AA - Nitrogen mustard analogues D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000970 - Antineoplastic Agents > D019653 - Myeloablative Agonists D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D009676 - Noxae > D000477 - Alkylating Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Pendimethalin

C13H19N3O4 (281.1375)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 3116 CONFIDENCE standard compound; INTERNAL_ID 2549 CONFIDENCE standard compound; INTERNAL_ID 4059 CONFIDENCE standard compound; INTERNAL_ID 8435 D010575 - Pesticides > D006540 - Herbicides KEIO_ID P183; [MS2] KO009157 KEIO_ID P183; [MS3] KO009158 D016573 - Agrochemicals KEIO_ID P183

N-Acetyl-D-glucosamine

C8H15NO6 (221.0899)

N-Acetyl-D-Glucosamine (N-acetlyglucosamine) is a monosaccharide derivative of glucose. Chemically it is an amide between glucosamine and acetic acid. A single N-acetlyglucosamine moiety linked to serine or threonine residues on nuclear and cytoplasmic proteins -O-GlcNAc, is an ubiquitous post-translational protein modification. O-GlcNAc modified proteins are involved in sensing the nutrient status of the surrounding cellular environment and adjusting the activity of cellular proteins accordingly. O-GlcNAc regulates cellular responses to hormones such as insulin, initiates a protective response to stress, modulates a cells capacity to grow and divide, and regulates gene transcription. In humans, it exists in skin, cartilage and blood vessel as a component of hyaluronic acid, and bone tissue, cornea and aorta as a component of keratan sulfate. (PMID 16237703). Monomer of Chitinand is also in the exopolysaccharide from blue-green alga Cyanospira capsulata (CCD) N-Acetyl-D-Glucosamine (N-Acetyl-2-amino-2-deoxy-D-glucose) is a monosaccharide derivative of glucose.

Methylthiouracil

C5H6N2OS (142.0201)

CONFIDENCE standard compound; INTERNAL_ID 1235; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1149; ORIGINAL_PRECURSOR_SCAN_NO 1146 CONFIDENCE standard compound; INTERNAL_ID 1235; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1156; ORIGINAL_PRECURSOR_SCAN_NO 1153 CONFIDENCE standard compound; INTERNAL_ID 1235; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1126; ORIGINAL_PRECURSOR_SCAN_NO 1124 CONFIDENCE standard compound; INTERNAL_ID 1235; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1143; ORIGINAL_PRECURSOR_SCAN_NO 1141 CONFIDENCE standard compound; INTERNAL_ID 1235; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1165; ORIGINAL_PRECURSOR_SCAN_NO 1163 CONFIDENCE standard compound; INTERNAL_ID 1235; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1155; ORIGINAL_PRECURSOR_SCAN_NO 1154 H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BA - Thiouracils D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent CONFIDENCE standard compound; INTERNAL_ID 1164 Methylthiouracil is an antithyroid agent. Methylthiouracil suppresses the production TNF-α and IL-6, and the activation of NF-κB and ERK1/2. Methylthiouracil is an antithyroid agent. Methylthiouracil suppresses the production TNF-α and IL-6, and the activation of NF-κB and ERK1/2.

β-Butoxyethyl phthalate

C20H30O6 (366.2042)

Cyclophosphamide

C7H15Cl2N2O2P (260.0248)

Precursor of an alkylating nitrogen mustard antineoplastic and immunosuppressive agent that must be activated in the liver to form the active aldophosphamide. It has been used in the treatment of lymphoma and leukemia. Its side effect, alopecia, has been used for defleecing sheep. Cyclophosphamide may also cause sterility, birth defects, mutations, and cancer. [PubChem] L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AA - Nitrogen mustard analogues D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents > D019653 - Myeloablative Agonists D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents C308 - Immunotherapeutic Agent > C574 - Immunosuppressant CONFIDENCE standard compound; INTERNAL_ID 4119 CONFIDENCE standard compound; INTERNAL_ID 2727 D009676 - Noxae > D000477 - Alkylating Agents D009676 - Noxae > D009153 - Mutagens D018501 - Antirheumatic Agents

Phosalone

C12H15ClNO4PS2 (366.9869)

CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9787; ORIGINAL_PRECURSOR_SCAN_NO 9783 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9765; ORIGINAL_PRECURSOR_SCAN_NO 9762 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9731; ORIGINAL_PRECURSOR_SCAN_NO 9728 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9703; ORIGINAL_PRECURSOR_SCAN_NO 9702 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9750; ORIGINAL_PRECURSOR_SCAN_NO 9747 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9781; ORIGINAL_PRECURSOR_SCAN_NO 9778 Phosalone is an organophosphate chemical commonly used as an insecticide and acaricide. It is developed by Rhone-Poulenc in France but EU eliminated it from pesticide registration on December 2006. D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

Tetrabromobisphenol A

C15H12Br4O2 (539.7571)

CONFIDENCE standard compound; INTERNAL_ID 495; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5465; ORIGINAL_PRECURSOR_SCAN_NO 5462 CONFIDENCE standard compound; INTERNAL_ID 495; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5489; ORIGINAL_PRECURSOR_SCAN_NO 5484 CONFIDENCE standard compound; INTERNAL_ID 495; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5496; ORIGINAL_PRECURSOR_SCAN_NO 5494 CONFIDENCE standard compound; INTERNAL_ID 495; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5494; ORIGINAL_PRECURSOR_SCAN_NO 5491 CONFIDENCE standard compound; INTERNAL_ID 495; 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 Reference Standard (Level 1); INTERNAL_ID 8638 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8242

Benzatropine

C21H25NO (307.1936)

Benzotropine is a centrally-acting, antimuscarinic agent used as an adjunct in the treatment of Parkinsons disease. It may also be used to treat extrapyramidal reactions, such as dystonia and Parkinsonism, caused by antipsychotics (e.g. phenothiazines). Symptoms of Parkinsons disease and extrapyramidal reactions arise from decreases in dopaminergic activity which creates an imbalance between dopaminergic and cholinergic activity. Anticholinergic therapy is thought to aid in restoring this balance leading to relief of symptoms. In addition to its anticholinergic effects, benztropine also inhibits the reuptake of dopamine at nerve terminals via the dopamine transporter. Benzotropine also produces antagonistic effects at the histamine H1 receptor. N - Nervous system > N04 - Anti-parkinson drugs > N04A - Anticholinergic agents > N04AC - Ethers of tropine or tropine derivatives D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018765 - Dopamine Uptake Inhibitors D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents D049990 - Membrane Transport Modulators

Trihexyphenidyl

C20H31NO (301.2406)

Trihexyphenidyl is only found in individuals that have used or taken this drug. It is one of the centrally acting muscarinic antagonists used for treatment of parkinsonian disorders and drug-induced extrapyramidal movement disorders and as an antispasmodic. [PubChem]Trihexyphenidyl is a selective M1 muscarinic acetylcholine receptor antagonist. It is able to discriminate between the M1 (cortical or neuronal) and the peripheral muscarinic subtypes (cardiac and glandular). Trihexyphenidyl partially blocks cholinergic activity in the CNS, which is responsible for the symptoms of Parkinsons disease. It is also thought to increase the availability of dopamine, a brain chemical that is critical in the initiation and smooth control of voluntary muscle movement. D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents N - Nervous system > N04 - Anti-parkinson drugs > N04A - Anticholinergic agents > N04AA - Tertiary amines C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists C78272 - Agent Affecting Nervous System > C38149 - Antiparkinsonian Agent

Amiodarone

C25H29I2NO3 (645.0237)

Amiodarone is only found in individuals that have used or taken this drug. It is an antianginal and antiarrhythmic drug. It increases the duration of ventricular and atrial muscle action by inhibiting Na,K-activated myocardial adenosine triphosphatase. There is a resulting decrease in heart rate and in vascular resistance. [PubChem]The antiarrhythmic effect of amiodarone may be due to at least two major actions. It prolongs the myocardial cell-action potential (phase 3) duration and refractory period and acts as a noncompetitive a- and b-adrenergic inhibitor. CONFIDENCE standard compound; INTERNAL_ID 378; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9504; ORIGINAL_PRECURSOR_SCAN_NO 9502 CONFIDENCE standard compound; INTERNAL_ID 378; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9437; ORIGINAL_PRECURSOR_SCAN_NO 9432 CONFIDENCE standard compound; INTERNAL_ID 378; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9523; ORIGINAL_PRECURSOR_SCAN_NO 9522 CONFIDENCE standard compound; INTERNAL_ID 378; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9470; ORIGINAL_PRECURSOR_SCAN_NO 9468 CONFIDENCE standard compound; INTERNAL_ID 378; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9458; ORIGINAL_PRECURSOR_SCAN_NO 9457 CONFIDENCE standard compound; INTERNAL_ID 378; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9497; ORIGINAL_PRECURSOR_SCAN_NO 9495 C - Cardiovascular system > C01 - Cardiac therapy > C01B - Antiarrhythmics, class i and iii > C01BD - Antiarrhythmics, class iii D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065609 - Cytochrome P-450 CYP1A2 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065688 - Cytochrome P-450 CYP2C9 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065690 - Cytochrome P-450 CYP2D6 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065692 - Cytochrome P-450 CYP3A Inhibitors C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3067 CONFIDENCE standard compound; INTERNAL_ID 2733 D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Propylthiouracil

C7H10N2OS (170.0514)

Propylthiouracil is only found in individuals that have used or taken this drug. It is a thiourea antithyroid agent. Propythiouracil inhibits the synthesis of thyroxine and inhibits the peripheral conversion of throxine to tri-iodothyronine. It is used in the treatment of hyperthyroidism. (From Martindale, The Extra Pharmacopeoia, 30th ed, p534)Propylthiouracil binds to thyroid peroxidase and thereby inhibits the conversion of iodide to iodine. Thyroid peroxidase normally converts iodide to iodine (via hydrogen peroxide as a cofactor) and also catalyzes the incorporation of the resulting iodide molecule onto both the 3 and/or 5 positions of the phenol rings of tyrosines found in thyroglobulin. Thyroglobulin is degraded to produce thyroxine (T4) and tri-iodothyronine (T3), which are the main hormones produced by the thyroid gland. Therefore propylthiouracil effectively inhibits the production of new thyroid hormones. H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BA - Thiouracils D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent D009676 - Noxae > D000963 - Antimetabolites KEIO_ID P055 Propylthiouracil (6-n-Propylthiouracil), a thioamide antithyroid agent, is an orally active thyroperoxidase and type-1 deiodinase (DIO1) inhibitor. Propylthiouracil can be used for the Graves disease and hyperthyroidism research[1].

Tyrosine methylester

C10H13NO3 (195.0895)

Tyrosine methylester, also known as Tyrosine methyl ester hydrochloride, (L)-isomer or Tyr-ome, is classified as a tyrosine or a Tyrosine derivative. Tyrosines are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Tyrosine methylester is considered to be a slightly soluble (in water) and a very weak acidic compound. Tyrosine methylester can be found in humans. KEIO_ID T032 H-Tyr-OMe, an amino acid, is an endogenous metabolite[1].

Dosanex

C10H13ClN2O2 (228.0666)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 3204

Microcystin RR

C49H75N13O12 (1037.5658)

A microcystin consisting of D-alanyl, L-arginyl, (3S)-3-methyl-D-beta-aspartyl, L-arginyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. D009676 - Noxae > D002273 - Carcinogens > D052998 - Microcystins D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins CONFIDENCE standard compound; EAWAG_UCHEM_ID 3250 CONFIDENCE standard compound; UCHEM_ID 3250; NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk); EQ cyanopeptide spectra replaced with more comprehensive acquisition. CONFIDENCE standard compound; UCHEM_ID 3250; NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

Permethrin

C21H20Cl2O3 (390.0789)

Permethrin is only found in individuals that have used or taken this drug. It is a pyrethroid insecticide commonly used in the treatment of lice infestations and scabies. It is a yellow to light orange-brown, low melt-ing solid or viscous liquid.Permethrin acts on the nerve cell membrane to disrupt the sodium channel current by which the polarization of the membrane is regulated. Delayed repolarization and paralysis of the pests are the consequences of this disturbance. P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03A - Ectoparasiticides, incl. scabicides > P03AC - Pyrethrines, incl. synthetic compounds D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D004791 - Enzyme Inhibitors D016573 - Agrochemicals

Methimazole

C4H6N2S (114.0252)

A thioureylene antithyroid agent that inhibits the formation of thyroid hormones by interfering with the incorporation of iodine into tyrosyl residues of thyroglobulin. This is done by interfering with the oxidation of iodide ion and iodotyrosyl groups through inhibition of the peroxidase enzyme. [PubChem] H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BB - Sulfur-containing imidazole derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent CONFIDENCE standard compound; INTERNAL_ID 1166 KEIO_ID M126

2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline

C19H21N (263.1674)

2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline is a metabolite of methadone. Methadone (also known as Symoron, Dolophine, Amidone, Methadose, Physeptone, Heptadon, Phy and many other names) is a synthetic opioid, used medically as an analgesic and a maintenance anti-addictive for use in patients with opioid dependency. It was developed in Germany in 1937. Although chemically unlike morphine or heroin, methadone acts on the same opioid receptors as these drugs, and thus has many of the same effects. (Wikipedia)

Aloeemodin

C15H10O5 (270.0528)

Aloe emodin is a dihydroxyanthraquinone that is chrysazin carrying a hydroxymethyl group at position 3. It has been isolated from plant species of the genus Aloe. It has a role as an antineoplastic agent and a plant metabolite. It is a dihydroxyanthraquinone and an aromatic primary alcohol. It is functionally related to a chrysazin. Aloe-emodin is a natural product found in Rhamnus davurica, Aloe succotrina, and other organisms with data available. See also: Frangula purshiana Bark (part of). Aloeemodin is found in green vegetables. Aloeemodin is found in aloes, also bark of cascara sagrada Rhamnus purshiana, Chinese rhubarb Rheum palmatum and Rheum undulatum (rhubarb).Aloe emodin is an anthraquinone present in aloe latex, an exudate from the aloe plant. It has a strong stimulant-laxative action. (Wikipedia A dihydroxyanthraquinone that is chrysazin carrying a hydroxymethyl group at position 3. It has been isolated from plant species of the genus Aloe. CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5097; ORIGINAL_PRECURSOR_SCAN_NO 5094 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8556; ORIGINAL_PRECURSOR_SCAN_NO 8554 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8561; ORIGINAL_PRECURSOR_SCAN_NO 8559 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8572; ORIGINAL_PRECURSOR_SCAN_NO 8570 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5090; ORIGINAL_PRECURSOR_SCAN_NO 5089 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5096; ORIGINAL_PRECURSOR_SCAN_NO 5093 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5085; ORIGINAL_PRECURSOR_SCAN_NO 5082 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8558; ORIGINAL_PRECURSOR_SCAN_NO 8556 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8554; ORIGINAL_PRECURSOR_SCAN_NO 8550 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5082; ORIGINAL_PRECURSOR_SCAN_NO 5079 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5104; ORIGINAL_PRECURSOR_SCAN_NO 5099 CONFIDENCE standard compound; INTERNAL_ID 1086; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8540; ORIGINAL_PRECURSOR_SCAN_NO 8539 Aloe emodin is a hydroxyanthraquinone extracted from aloe leaves and has been shown to have anti-tumor activity in vitro and in vivo. Aloe emodin is a hydroxyanthraquinone extracted from aloe leaves and has been shown to have anti-tumor activity in vitro and in vivo.

Cyclosporine

C62H111N11O12 (1201.8413)

D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents > D003524 - Cyclosporins D004791 - Enzyme Inhibitors > D065095 - Calcineurin Inhibitors D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D018501 - Antirheumatic Agents D003879 - Dermatologic Agents Cyclosporin A (Cyclosporine A) is an immunosuppressant which binds to the cyclophilin and inhibits phosphatase activity of protein phosphatase 2B (PP2B/calcineurin) with an IC50 of 5 nM[3]. Cyclosporin A also inhibits CD11a/CD18 adhesion[8].

Anatabine

C10H12N2 (160.1)

Anatabine is one of the minor alkaloids found in plants in the family Solanaceae, which includes the tobacco plant and tomato. Commercial tobacco plants typically produce alkaloids at levels between 2\\\% and 4\\\% of total dry weight, with nicotine accounting for about 90\\\% of the total alkaloid content, and the related compounds anabatine, nornicotine, and anabasine making up nearly all the rest. These compounds are thought to be biologically active, and part of plants natural defense system against insects. It belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Anatabine is tobacco alkaloid in urine of smokers and smokeless tobacco users (PMID: 8245163). This Nicotine-related alkaloid is an inhibitor of human cytochrome P-450 2A6 (PMID:14757175). Anatabine is tobacco alkaloid in urine of smokers and smokeless tobacco users (PubMed ID 8245163 ); this Nicotine-related alkaloid is an inhibitor of human cytochrome P-450 2A6 (PubMed ID 14757175 ) [HMDB] (R,S)-Anatabine is a a minor tobacco alkaloid found in the Solanaceae family of plants that can be used as a specific marker for the detection of tobacco use[1].

Prednisolone

C21H28O5 (360.1937)

Prednisolone is only found in individuals that have used or taken this drug. It is a glucocorticoid with the general properties of the corticosteroids. It is the drug of choice for all conditions in which routine systemic corticosteroid therapy is indicated, except adrenal deficiency states. [PubChem]Glucocorticoids such as Prednisolone can inhibit leukocyte infiltration at the site of inflammation, interfere with mediators of inflammatory response, and suppress humoral immune responses. The antiinflammatory actions of glucocorticoids are thought to involve phospholipase A2 inhibitory proteins, lipocortins, which control the biosynthesis of potent mediators of inflammation such as prostaglandins and leukotrienes. Prednisolone reduces inflammatory reaction by limiting the capillary dilatation and permeability of the vascular structures. These compounds restrict the accumulation of polymorphonuclear leukocytes and macrophages and reduce the release of vasoactive kinins. Recent research suggests that corticosteroids may inhibit the release of arachidonic acid from phospholipids, thereby reducing the formation of prostaglandins. Prednisolone is a glucocorticoid receptor agonist. On binding, the corticoreceptor-ligand complex translocates itself into the cell nucleus, where it binds to many glucocorticoid response elements (GRE) in the promoter region of the target genes. The DNA bound receptor then interacts with basic transcription factors, causing an increase or decrease in expression of specific target genes, including suppression of IL2 (interleukin 2) expression. CONFIDENCE standard compound; INTERNAL_ID 1034; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10371; ORIGINAL_PRECURSOR_SCAN_NO 10370 CONFIDENCE standard compound; INTERNAL_ID 1034; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10290; ORIGINAL_PRECURSOR_SCAN_NO 10289 CONFIDENCE standard compound; INTERNAL_ID 1034; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10345; ORIGINAL_PRECURSOR_SCAN_NO 10344 CONFIDENCE standard compound; INTERNAL_ID 1034; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10328; ORIGINAL_PRECURSOR_SCAN_NO 10327 CONFIDENCE standard compound; INTERNAL_ID 1034; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10352; ORIGINAL_PRECURSOR_SCAN_NO 10350 CONFIDENCE standard compound; INTERNAL_ID 1034; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3958; ORIGINAL_PRECURSOR_SCAN_NO 3956 CONFIDENCE standard compound; INTERNAL_ID 1034; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3963; ORIGINAL_PRECURSOR_SCAN_NO 3958 CONFIDENCE standard compound; INTERNAL_ID 1034; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3968; ORIGINAL_PRECURSOR_SCAN_NO 3965 CONFIDENCE standard compound; INTERNAL_ID 1034; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3987; ORIGINAL_PRECURSOR_SCAN_NO 3983 CONFIDENCE standard compound; INTERNAL_ID 1034; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3980; ORIGINAL_PRECURSOR_SCAN_NO 3979 CONFIDENCE standard compound; INTERNAL_ID 1034; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3991; ORIGINAL_PRECURSOR_SCAN_NO 3989 A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07E - Intestinal antiinflammatory agents > A07EA - Corticosteroids acting locally H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AB - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01C - Antiinflammatory agents and antiinfectives in combination > S01CB - Corticosteroids/antiinfectives/mydriatics in combination D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07X - Corticosteroids, other combinations > D07XA - Corticosteroids, weak, other combinations A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AC - Corticosteroids for local oral treatment C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AA - Corticosteroids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AA - Corticosteroids, weak (group i) R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids S - Sensory organs > S03 - Ophthalmological and otological preparations > S03B - Corticosteroids > S03BA - Corticosteroids D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BA - Corticosteroids, plain C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid S - Sensory organs > S02 - Otologicals > S02B - Corticosteroids > S02BA - Corticosteroids COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials CONFIDENCE standard compound; EAWAG_UCHEM_ID 2783 CONFIDENCE standard compound; INTERNAL_ID 2398 D000893 - Anti-Inflammatory Agents D000970 - Antineoplastic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Prednisolone is a potent, orally active corticosteroid and a glucocorticoid. Prednisolone possesses about four times the anti-inflammatory activity of hydrocortisone while causing less salt and water retention. Prednisolone can be used for ocular, anti-inflammatory research[1][2].

2-Naphthol

C10H8O (144.0575)

2-Naphthol is a colorless crystalline solid and an isomer of 1-naphthol, differing by the location of the hydroxyl group on naphthalene. The naphthols are naphthalene homologues of phenol, with the hydroxyl group being more reactive than in the phenols. 2-Naphthol has several different uses including dyes, pigments, fats, oils, insecticides, pharmaceuticals, perfumes, antiseptics, synthesis of fungicides, and antioxidants for rubber. Detection of 2-Naphthol in urine usually results from long-term persistent exposure to pesticides such as chlorpyrifos, but also due to exposure to naphthalene in older types of mothballs, fires that produce polyaromatic hydrocarbons (PAHs), and tobacco smoke. CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4804; ORIGINAL_PRECURSOR_SCAN_NO 4799 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8253; ORIGINAL_PRECURSOR_SCAN_NO 8251 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4807; ORIGINAL_PRECURSOR_SCAN_NO 4806 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4717; ORIGINAL_PRECURSOR_SCAN_NO 4715 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8227; ORIGINAL_PRECURSOR_SCAN_NO 8225 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8267; ORIGINAL_PRECURSOR_SCAN_NO 8265 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4779; ORIGINAL_PRECURSOR_SCAN_NO 4777 ORIGINAL_ACQUISITION_NO 8267; CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_PRECURSOR_SCAN_NO 8265 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8261; ORIGINAL_PRECURSOR_SCAN_NO 8259 ORIGINAL_PRECURSOR_SCAN_NO 4731; CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4732 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4732; ORIGINAL_PRECURSOR_SCAN_NO 4731 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8211; ORIGINAL_PRECURSOR_SCAN_NO 8209 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8287; ORIGINAL_PRECURSOR_SCAN_NO 8285 CONFIDENCE standard compound; INTERNAL_ID 877; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4771; ORIGINAL_PRECURSOR_SCAN_NO 4767 C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent Trace constituent of essential oils 2-Naphthol is a metabolite of naphthalene, catalyzed by cytochrome P450 (CYP) isozymes (CYP 1A1, CYP 1A2, CYP 2A1, CYP 2E1 and CYP 2F2).

Bisphenol S

C12H10O4S (250.03)

CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7059; ORIGINAL_PRECURSOR_SCAN_NO 7056 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3374; ORIGINAL_PRECURSOR_SCAN_NO 3371 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3401; ORIGINAL_PRECURSOR_SCAN_NO 3398 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3420; ORIGINAL_PRECURSOR_SCAN_NO 3416 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7124; ORIGINAL_PRECURSOR_SCAN_NO 7120 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3421; ORIGINAL_PRECURSOR_SCAN_NO 3419 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7099; ORIGINAL_PRECURSOR_SCAN_NO 7095 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3383; ORIGINAL_PRECURSOR_SCAN_NO 3380 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7143; ORIGINAL_PRECURSOR_SCAN_NO 7141 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7085; ORIGINAL_PRECURSOR_SCAN_NO 7082 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7120; ORIGINAL_PRECURSOR_SCAN_NO 7116 CONFIDENCE standard compound; INTERNAL_ID 551; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3402; ORIGINAL_PRECURSOR_SCAN_NO 3400 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1086 CONFIDENCE standard compound; INTERNAL_ID 4240 CONFIDENCE standard compound; INTERNAL_ID 8644 CONFIDENCE standard compound; INTERNAL_ID 2370

Ethionamide

C8H10N2S (166.0565)

Ethionamide is only found in individuals that have used or taken this drug. It is a second-line antitubercular agent that inhibits mycolic acid synthesis. It also may be used for treatment of leprosy. (From Smith and Reynard, Textbook of Pharmacology, 1992, p868)Ethionamide may be bacteriostatic or bactericidal in action, depending on the concentration of the drug attained at the site of infection and the susceptibility of the infecting organism. Ethionamide, like prothionamide and pyrazinamide, is a nicotinic acid derivative related to isoniazid. It is thought that ethionamide undergoes intracellular modification and acts in a similar fashion to isoniazid. Isoniazid inhibits the synthesis of mycoloic acids, an essential component of the bacterial cell wall. Specifically isoniazid inhibits InhA, the enoyl reductase from Mycobacterium tuberculosis, by forming a covalent adduct with the NAD cofactor. It is the INH-NAD adduct that acts as a slow, tight-binding competitive inhibitor of InhA. Ethionamide. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=536-33-4 (retrieved 2024-07-12) (CAS RN: 536-33-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Ethionamide (2-ethylthioisonicotinamide) is a second-line anti-tuberculosis antibiotic.

Ethylene thiourea

C3H6N2S (102.0252)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 271 CONFIDENCE standard compound; INTERNAL_ID 8704

N-acetylglucosaminylasparagine

C12H21N3O8 (335.1329)

Aspartylglycosamine, also known as n4-(beta-N-acetyl-D-glucosaminyl)-L-asparagine or 1-beta-aspartyl-N-acetyl-D-glucosaminylamine, is a member of the class of compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Aspartylglycosamine is soluble (in water) and a moderately acidic compound (based on its pKa). Aspartylglycosamine can be found primarily in urine, as well as in human spleen tissue. Within the cell, aspartylglycosamine is primarily located in the cytoplasm. Moreover, aspartylglycosamine is found to be associated with aspartylglucosaminuria, which is an inborn error of metabolism. Large amount of aspartylglycosamine appears in patients with aspartylglycosaminuria corresponding to decreased activity of aspartylglycosamine amido hydrolase. Large amount of aspartylglycosamine appears in patients with aspartylglycosaminuria, which is a metabolic disorder associated with decreased activity of aspartylglycosamine amido hydrolase. [HMDB]

Liothyronine

C15H12I3NO4 (650.7901)

Liothyronine is a T3 thyroid hormone normally synthesized and secreted by the thyroid gland in much smaller quantities than thyroxine (T4). Most T3 is derived from peripheral monodeiodination of T4 at the 5 position of the outer ring of the iodothyronine nucleus. The hormone that is finally delivered and used by the tissues is mainly T3. Liothyronine is mildly toxic by ingestion and is an experimental teratogen. When heated to decomposition it emits toxic fumes of NOx, I(-), and Cl(-) (Saxs Dangerous Properties of Industrial Materials). CONFIDENCE standard compound; INTERNAL_ID 700; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4253; ORIGINAL_PRECURSOR_SCAN_NO 4249 CONFIDENCE standard compound; INTERNAL_ID 700; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4223; ORIGINAL_PRECURSOR_SCAN_NO 4222 CONFIDENCE standard compound; INTERNAL_ID 700; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4256; ORIGINAL_PRECURSOR_SCAN_NO 4251 CONFIDENCE standard compound; INTERNAL_ID 700; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4242; ORIGINAL_PRECURSOR_SCAN_NO 4239 CONFIDENCE standard compound; INTERNAL_ID 700; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4266; ORIGINAL_PRECURSOR_SCAN_NO 4262 CONFIDENCE standard compound; INTERNAL_ID 700; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4237; ORIGINAL_PRECURSOR_SCAN_NO 4235 D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1553 - Thyroid Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials KEIO_ID T040 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Liothyronine is an active form of thyroid hormone. Liothyronine is a potent thyroid hormone receptors TRα and TRβ agonist with Kis of 2.33 nM for hTRα and hTRβ, respectively[1][2][3].

N-Acetyl-glucosamine 1-phosphate

C8H16NO9P (301.0563)

N-Acetyl-glucosamine 1-phosphate is an intermediate in aminosugar metabolism. It is a substrate for the enzymes phosphoglucomutase 3 [EC:5.4.2.2 and EC:5.4.2.3] and UDP-N-acteylglucosamine pyrophosphorylase 1 [EC:2.7.7.23] (KEGG). It is involved in UDP-N-acetyl-D-glucosamine biosynthesis and UDP-N-acetylgalactosamine biosynthesis (BioCyc). N-Acetyl-glucosamine 1-phosphate is an intermeiate in the Aminosugars metabolism, a substrate for the enzymes phosphoglucomutase 3 [EC:5.4.2.2 5.4.2.3] and UDP-N-acteylglucosamine pyrophosphorylase 1 [EC:2.7.7.23] (KEGG), in UDP-N-acetyl-D-glucosamine biosynthesis and UDP-N-acetylgalactosamine biosynthesis (BioCyc) [HMDB] COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

2-Thiouracil

C4H4N2OS (128.0044)

CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 819; ORIGINAL_PRECURSOR_SCAN_NO 817 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 814; ORIGINAL_PRECURSOR_SCAN_NO 812 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 803; ORIGINAL_PRECURSOR_SCAN_NO 801 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 815; ORIGINAL_PRECURSOR_SCAN_NO 813 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 831; ORIGINAL_PRECURSOR_SCAN_NO 828 CONFIDENCE standard compound; INTERNAL_ID 761; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 817; ORIGINAL_PRECURSOR_SCAN_NO 815 D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C471 - Enzyme Inhibitor > C29574 - Nitric Oxide Synthase Inhibitor D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents 2-Thiouracil (Thiouracil) is an antithyroid compound. 2-Thiouracil can function as a highly specific melanoma seeker. 2-Thiouracil is a selective inhibitor of neuronal nitric oxide synthase (nNOS) with a Ki of 20 μM[1][2].

3,4-Dichloroaniline

C6H5Cl2N (160.9799)

CONFIDENCE standard compound; INTERNAL_ID 8104

Amitrole

C2H4N4 (84.0436)

CONFIDENCE standard compound; INTERNAL_ID 8107 CONFIDENCE standard compound; INTERNAL_ID 2792 D004791 - Enzyme Inhibitors KEIO_ID A045

Estrone glucuronide

C24H30O8 (446.1941)

Estrone-glucuronide is the dominant metabolite of estradiol. Estrone glucuronide is formed by a UDP glucuronyltransferase (EC 2.4.1.17, UTP) reaction creating a much more water-soluble form of the hormone; glucuronides are the most abundant estrogen conjugates. Measurement of estrone-glucuronide is used as one reference method for determining ovulation (immunotubes are available for measuring urinary estrone glucuronide in conjunction with LH, one of the most advanced of ovulation prediction products). (PMID: 14742773, 1755456) [HMDB] Estrone-glucuronide is the dominant metabolite of estradiol. Estrone glucuronide is formed by a UDP glucuronyltransferase (EC 2.4.1.17, UTP) reaction creating a much more water-soluble form of the hormone; glucuronides are the most abundant estrogen conjugates. Measurement of estrone-glucuronide is used as one reference method for determining ovulation (immunotubes are available for measuring urinary estrone glucuronide in conjunction with LH, one of the most advanced of ovulation prediction products). (PMID: 14742773, 1755456). D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8325

Perfluorooctanesulfonate (PFOS)

C8HF17O3S (499.9375)

Perfluorooctane-1-sulfonic acid is a perfluoroalkanesulfonic acid that is octane-1-sulfonic acid in which all seventeen of the hydrogens that are attached to carbons hvae been replaced by fluorines. It has a role as an antilipemic drug and a persistent organic pollutant. It is functionally related to an octane-1-sulfonic acid. Perfluorooctane sulfonate (PFOS) can cause cancer according to an independent committee of scientific and health experts. It can cause developmental toxicity according to The Environmental Protection Agency (EPA). Perfluorooctanesulfonic acid or perfluorooctane sulfonate (PFOS), is a man-made fluorosurfactant and global pollutant. PFOS was the key ingredient in Scotchgard, a fabric protector made by 3M, and numerous stain repellents. It was added to Annex B of the Stockholm Convention on Persistent Organic Pollutants in May 2009. PFOS can form from the degradation of precursors in addition to industrial production. The PFOS levels that have been detected in wildlife are considered high enough to affect health parameters, and recently higher serum levels of PFOS were found to be associated with increased risk of chronic kidney disease in the general US population, consistent with earlier animal studies. This association was independent of confounders such as age, sex, race/ethnicity, body mass index, diabetes, hypertension, and serum cholesterol level.

N-Acetylimidazole

C5H6N2O (110.048)

Biuret

C2H5N3O2 (103.0382)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents

Cortexolone

C21H30O4 (346.2144)

Cortexolone, also known as cortodoxone or 11-deoxycortisol, belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Thus, cortexolone is considered to be a steroid molecule. Cortexolone is an endogenous glucocorticoid steroid hormone, and a metabolic intermediate in the synthesis of cortisol. It was first described by Tadeusz Reichstein in 1938 and named as Substance S. It has also been referred to as Reichsteins Substance S or Compound S. Cortexolone acts as a glucocorticoid, though it is less potent than cortisol. Cortexolone is synthesized from 17α-hydroxyprogesterone by 21-hydroxylase and is converted to cortisol by 11β-hydroxylase. As a result, the level of cortexolone is often measured in patients to diagnose impaired cortisol synthesis, to identify any enzyme deficiency that may be causing impairment along the pathway to cortisol, and to differentiate adrenal disorders. Cortexolone in mammals has limited biological activity and mainly acts as metabolic intermediate within the glucocorticoid pathway, leading to cortisol. On the other hand, in sea lampreys, cortexolone is the major glucocorticoid, with mineralocorticoid activity. Cortexolone in sea lampreys binds to specific corticosteroid receptors and is involved in intestinal osmoregulation and in sea lamprey at metamorphosis, a process in which they develop seawater tolerance before downstream migration. Cortexolone is the precursor of cortisol. Accumulation of Cortexolone can happen in a defect known as congenital adrenal hyperplasia, which is due to 11-beta-hydroxylase deficiency, resulting in androgen excess, virilization, and hypertension. (PMID: 2022736) C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Cortodoxone is a glucocorticoid that can be oxidized to cortisone (Hydrocortisone).

alpha-Hydroxyisobutyric acid

C4H8O3 (104.0473)

Alpha-Hydroxyisobutyric acid is a metabolite of methyl tert-butyl ether (MTBE). MTBE may be obtained through environmental exposure. MTBE is rapidly eliminated from the body, mainly through expired air as the unchanged compound. MTBE is to some extent metabolised to t-butyl alcohol (TBA) and formaldehyde and oxidised to 2-methyl-1,2-propanediol and a-hydroxy isobuturic acid. Alpha-Hydroxyisobutyric acid has been used as an arial bactericide. [HMDB] alpha-Hydroxyisobutyric acid is a metabolite of methyl tert-butyl ether (MTBE). MTBE may be obtained through environmental exposure. MTBE is rapidly eliminated from the body, mainly through expired air as the unchanged compound. MTBE is to some extent metabolized to t-butyl alcohol (TBA) and formaldehyde and oxidized to 2-methyl-1,2-propanediol and alpha-hydroxyisobutyric acid. alpha-Hydroxyisobutyric acid has been used as an aerial bactericide. 2-Hydroxyisobutyric acid is an endogenous metabolite.

Dehydroepiandrosterone sulfate

C19H28O5S (368.1657)

Dehydroepiandrosterone sulfate or DHEA-S is the sulfated form of dehydroepiandrosterone (DHEA). This sulfation is reversibly catalyzed by sulfotransferase 2A1 (SULT2A1) primarily in the adrenals, the liver, and small intestine. In the blood, most DHEA is found as DHEA-S with levels that are about 300 times higher than those of free DHEA. Orally-ingested DHEA is converted into its sulfate when passing through the intestines and liver. Whereas DHEA levels naturally reach their peak in the early morning hours, DHEAS levels show no diurnal variation. From a practical point of view, measurement of DHEA-S is preferable to DHEA since levels are more stable. DHEA (from which DHEA-S comes from) is a natural steroid prohormone produced from cholesterol by the adrenal glands, the gonads, adipose tissue, brain, and in the skin (by an autocrine mechanism). DHEA is the precursor of androstenedione, which can undergo further conversion to produce the androgen testosterone and the estrogens estrone and estradiol. DHEA is also a potent sigma-1 agonist. Serum dehydroepiandrosterone sulfate is a classic marker for adrenarche, and subsequently for the individual hormonal milieu (PMID: 10599744). Dehydroepiandrosterone sulfate is an endogenously produced sex steroid that has been hypothesized to have anti-aging effects (PMID: 16960027). It also has been inversely associated with the development of atherosclerosis (PMID: 8956025). DHEAS or Dehydroepiandrosterone sulfate is the sulfated form of DHEA. This sulfation is reversibly catalyzed by sulfotransferase (SULT2A1) primarily in the adrenals, the liver, and small intestine. In the blood, most DHEA is found as DHEAS with levels that are about 300 times higher than those of free DHEA. Orally-ingested DHEA is converted to its sulfate when passing through intestines and liver. Whereas DHEA levels naturally reach their peak in the early morning hours, DHEAS levels show no diurnal variation. From a practical point of view, measurement of DHEAS is preferable to DHEA, as levels are more stable. DHEA (from which DHEAS comes from) is a natural steroid prohormone produced from cholesterol by the adrenal glands, the gonads, adipose tissue, brain and in the skin (by an autocrine mechanism). DHEA is the precursor of androstenedione, which can undergo further conversion to produce the androgen testosterone and the estrogens estrone and estradiol. DHEA is also a potent sigma-1 agonist. DHEAS can serve as a precursor for testosterone; androstenedione; estradiol; and estrone. [HMDB] D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

Melibiose

C12H22O11 (342.1162)

Melibiose (CAS: 585-99-9) is a disaccharide consisting of one galactose and one glucose moiety in an alpha (1-6) glycosidic linkage. This sugar is produced and metabolized only by enteric and lactic acid bacteria and other microbes, such as Dickeya dadantii, Escherichia, Leuconostoc, and Saccharomyces (PMID: 19734309, 28453942). It is not an endogenous metabolite but may be obtained from the consumption of partially fermented molasses, brown sugar, or honey. Antibodies to melibiose will appear in individuals affected by Chagas disease (Trypanosoma cruzi infection). Melibiose is not metabolized by humans but can be broken down by gut microflora, such as E. coli. In fact, E. coli is able to utilize melibiose as a sole source of carbon. Melibiose is first imported by the melibiose permease, MelB and then converted into β-D-glucose and β-D-galactose by the α-galactosidase encoded by melA. Because of its poor digestibility, melibiose (along with rhamnose) can be used together for noninvasive intestinal mucosa barrier testing. This test can be used to assess malabsorption or impairment of intestinal permeability. Recent studies with dietary melibiose have shown that it can strongly affect the Th cell responses to an ingested antigen. It has been suggested that melibiose could be used to enhance the induction of oral tolerance (PMID: 17986780). Isomaltose is composed of two glucose units and suitable as a non-cariogenic sucrose replacement and is favorable in products for diabetics and prediabetic dispositions. Isomaltose is composed of two glucose units and suitable as a non-cariogenic sucrose replacement and is favorable in products for diabetics and prediabetic dispositions.

Methyl beta-D-glucopyranoside

C7H14O6 (194.079)

Methyl beta-D-glucopyranoside is found in cereals and cereal products. Methyl beta-D-glucopyranoside is present in Medicago sativa (alfalfa Methyl β-D-Galactopyranoside is an endogenous metabolite.

p,p'-DDE

C14H8Cl4 (315.938)

D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

Benzo[k]fluoranthene

C20H12 (252.0939)

Hexachlorobenzene

C6Cl6 (281.8131)

Hexachlorobenzene is an Agricultural fungicid D016573 - Agrochemicals D010575 - Pesticides

15-KETE

C20H30O3 (318.2195)

15-OxoETE or 15-KETE is a keto-containing leukotriene derivative produced by oxidation of the 15-hydroxyl of 15-HETE. [HMDB] 15-OxoETE or 15-KETE is a keto-containing leukotriene derivative produced by oxidation of the 15-hydroxyl of 15-HETE.

(3-Phenoxyphenyl)methanol

C13H12O2 (200.0837)

Spartioidine

C18H23NO5 (333.1576)

A pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a hydroxy substituent at position 12 and two oxo substituents at positions 11 and 16. CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2297 [Raw Data] CB082b_Seneciphylline_pos_40eV_CB000034.txt [Raw Data] CB082b_Seneciphylline_pos_30eV_CB000034.txt [Raw Data] CB082b_Seneciphylline_pos_20eV_CB000034.txt [Raw Data] CB082b_Seneciphylline_pos_10eV_CB000034.txt [Raw Data] CB082b_Seneciphylline_pos_50eV_CB000034.txt Seneciphylline is a toxic pyrrolizidine alkaloid in Gynura japonica[1]. Seneciphylline significantly increases the activities of epoxide hydrase and glutathione-S-transferase but causes reduction of cytochrome P-450 and related monooxygenase activities[2].

beta-Alanyl-L-lysine

C9H19N3O3 (217.1426)

This compound belongs to the family of Hybrid Peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta). KEIO_ID A127

N-Acetylglucosamine 6-sulfate

C8H15NO9S (301.0468)

Ganciclovir

C9H13N5O4 (255.0967)

Ganciclovir is only found in individuals that have used or taken this drug. It is an acyclovir analog that is a potent inhibitor of the Herpesvirus family including cytomegalovirus. Ganciclovir is used to treat complications from AIDS-associated cytomegalovirus infections. [PubChem]Ganciclovirs antiviral activity inhibits virus replication. This inhibitory action is highly selective as the drug must be converted to the active form by a virus-encoded cellular enzyme, thymidine kinase (TK). TK catalyzes phosphorylation of ganciclovir to the monophosphate, which is then subsequently converted into the diphosphate by cellular guanylate kinase and into the triphosphate by a number of cellular enzymes. In vitro, ganciclovir triphosphate stops replication of herpes viral DNA. When used as a substrate for viral DNA polymerase, ganciclovir triphosphate competitively inhibits dATP leading to the formation of faulty DNA. This is where ganciclovir triphosphate is incorporated into the DNA strand replacing many of the adenosine bases. This results in the prevention of DNA synthesis, as phosphodiester bridges can longer to be built, destabilizing the strand. Ganciclovir inhibits viral DNA polymerases more effectively than it does cellular polymerase, and chain elongation resumes when ganciclovir is removed. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AB - Nucleosides and nucleotides excl. reverse transcriptase inhibitors S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives > S01AD - Antivirals D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C471 - Enzyme Inhibitor > C29575 - DNA Polymerase Inhibitor C254 - Anti-Infective Agent > C281 - Antiviral Agent KEIO_ID G088; [MS2] KO008989 KEIO_ID G088 Ganciclovir (BW 759), a nucleoside analogue, is an orally active antiviral agent with activity against CMV. Ganciclovir also has activity in vitro against members of the herpes group and some other DNA viruses. Ganciclovir inhibits the in vitro replication of human herpes viruses (HSV 1 and 2, CMV) and adenovirus serotypes 1, 2, 4, 6, 8, 10, 19, 22 and 28. Ganciclovir has an IC50 of 5.2 μM for feline herpesvirus type-1 (FHV-1) and can diffuse into the brain[1][2][3].

Dihydrostreptomycin

C21H41N7O12 (583.2813)

S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives > S01AA - Antibiotics C784 - Protein Synthesis Inhibitor > C2363 - Aminoglycoside Antibiotic D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic Origin: Microbe, Glycosides, Aminoglycosides KEIO_ID D108; [MS2] KO008925 KEIO_ID D108

3,5-DIBROMOTYROSINE

C9H9Br2NO3 (336.8949)

H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations Acquisition and generation of the data is financially supported in part by CREST/JST.

4,4-Dichlorobenzophenone

C13H8Cl2O (249.9952)

CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1068

Senkirkin

C19H27NO6 (365.1838)

CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 178 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 168 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 158 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 148 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 138 INTERNAL_ID 138; CONFIDENCE Reference Standard (Level 1) CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 128 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 118 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 108 INTERNAL_ID 2283; CONFIDENCE Reference Standard (Level 1) CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2283

11,12-DiHETrE

C20H34O4 (338.2457)

11,12-DiHETrE is a Cytochrome P450 (P450) eicosanoid. Arachidonic acid may be oxygenated by cytochrome P450 in several ways. Epoxidation of the double bonds leads to the regio- and enantioselective formation of four epoxyeicosatrienoic acids (EETs), which are hydrolyzed by epoxide hydrolase to vicinal diols (DHETs). 11,12-DiHETrE excretion is increased in healthy pregnant women compared with nonpregnant female volunteers, and increased even further in patients with pregnancy-induced hypertension (PIH). The physiological significance of arachidonic acid epoxides has been debated and it is unknown whether they play a role in pregnancy and parturition. Vasodilative effects, inhibition of cyclooxygenase, or inhibition of platelet aggregation by EETs have been observed only at micromolar concentrations. On the other hand, effects on the stimulus-secretion coupling during hormone release have been found in the nanomolar and picomolar range. (PMID: 9440131, 2198572) [HMDB] 11,12-DiHETrE is a Cytochrome P450 (P450) eicosanoid. Arachidonic acid may be oxygenated by cytochrome P450 in several ways. Epoxidation of the double bonds leads to the regio- and enantioselective formation of four epoxyeicosatrienoic acids (EETs), which are hydrolyzed by epoxide hydrolase to vicinal diols (DHETs). 11,12-DiHETrE excretion is increased in healthy pregnant women compared with nonpregnant female volunteers, and increased even further in patients with pregnancy-induced hypertension (PIH). The physiological significance of arachidonic acid epoxides has been debated and it is unknown whether they play a role in pregnancy and parturition. Vasodilative effects, inhibition of cyclooxygenase, or inhibition of platelet aggregation by EETs have been observed only at micromolar concentrations. On the other hand, effects on the stimulus-secretion coupling during hormone release have been found in the nanomolar and picomolar range. (PMID: 9440131, 2198572).

14,15-Epoxy-5,8,11-eicosatrienoic acid

C20H32O3 (320.2351)

14,15-epoxy-5,8,11-eicosatrienoic acid is an epoxyeicosatrienoic acid (EET), a metabolite of arachidonic acid. The P450 eicosanoids epoxyeicosatrienoic acids (EETs) are endogenous lipid mediators produced by P450 epoxygenases and metabolized through multiple pathways including soluble epoxide hydrolase (sEH). The cytochrome P-450 (P450) monooxygenase pathway includes enzymes of the CYP1A, CYP2B, CYP2C, CYP2E, and CYP2J subfamilies that catalyze the formation of four regioisomeric products, 5,6-, 8,9-, 11,12-, and 14,15-epoxyeicosatrienoic acid. EETs are produced in brain and perform important biological functions, including protection from ischemic injury. Both light flashes and direct glial stimulation produce vasodilatation mediated by EETs. EETs may be involved in the development of hypertension and endothelial dysfunction in DOCA-salt rats, but not in excessive collagen deposition or electrophysiological abnormalities. EETs have vasodilator and natriuretic effect. Blockade of EET formation is associated with salt-sensitive hypertension. Four regioisomeric cis-EET are primary products of arachidonic acid metabolism by cytochrome P450 epoxygenases. Upon hydration by soluble epoxide hydrolase (sEH), EET are metabolized to dihydroxyeicosatrienoic acids (DHET). These hydration products are more stable and less biologically active than EETs. (PMID: 17494091, 17468203, 17434916, 17406062, 17361113, 15581597). 14,15-epoxy-5,8,11-eicosatrienoic acid is an epoxyeicosatrienoic acid (EET), a metabolite of arachidonic acid. D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

Prostaglandin B2

C20H30O4 (334.2144)

Prostaglandin B2 (PGB2) is a prostanoid. Prostanoids is a term that collectively describes prostaglandins, prostacyclines and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207). Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways. Prostaglandin B2 (PGB2) is a prostanoid. Prostanoids is a term that collectively describes prostaglandins, prostacyclines and thromboxanes. Prostanoids are a subclass of the lipid mediator group known as eicosanoids. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3n-6), arachidonic (20:4n-6), and eicosapentaenoic (20:5n-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). The reaction product of COX is the unstable endoperoxide prostaglandin H (PGH) that is further transformed into the individual prostanoids by a series of specific prostanoid synthases. Prostanoids are local-acting mediators formed and inactivated within the same or neighbouring cells prior to their release into circulation as inactive metabolites (15-keto- and 13,14-dihydroketo metabolites). Non-enzymatic peroxidation of arachidonic acid and other fatty acids in vivo can result in prostaglandin-like substances isomeric to the COX-derived prostaglandins that are termed isoprostanes. Prostanoids take part in many physiological and pathophysiological processes in practically every organ, tissue and cell, including the vascular, renal, gastrointestinal and reproductive systems. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. (PMID: 16986207)

14,15-DiHETrE

C20H34O4 (338.2457)

14,15-DiHETrE is a Cytochrome P450 (P450) eicosanoid. Eicosanoids generated from arachidonic acid metabolism by cytochrome P450 (P450) enzymes are important autocrine and paracrine factors that have diverse biological functions. P450 eicosanoids are involved in the regulation of vascular tone, renal tubular transport, cardiac contractility, cellular proliferation, and inflammation. Regulation of P450 eicosanoid levels is determined by many factors, including the induction or repression of the P450 enzymes responsible for their formation. Fibrate drugs are part of a diverse group of compounds known as peroxisome proliferators, which also include herbicides and phthalate ester plasticizers. Peroxisome proliferators act via peroxisome proliferator-activated receptor (PPAR ). This receptor is a member of the PPAR nuclear receptor family that also consists of the PPAR and PPAR isoforms. PPAR is mainly expressed in the heart, liver, and kidney, whereas the expression of PPAR is predominantly in the adipose tissue. The biological role of PPAR as a lipid sensor has been well established. 14,15-DiHETrE is a potent activators of PPAR and PPAR . shown to induce the binding of PPAR to a peroxisome proliferator response element (PPRE). Furthermore, 14,15-DiHETrE behaves like peroxisome proliferators in that is able to alter apoA-I and apoA-II mRNA expression. 14,15-DiHETrE is the most potent PPARalpha activator in a COS-7 cell expression system producing a 12-fold increase in PPARalpha-mediated luciferase activity. (PMID: 17431031, 16113065) [HMDB] 14,15-DiHETrE is a Cytochrome P450 (P450) eicosanoid. Eicosanoids generated from arachidonic acid metabolism by cytochrome P450 (P450) enzymes are important autocrine and paracrine factors that have diverse biological functions. P450 eicosanoids are involved in the regulation of vascular tone, renal tubular transport, cardiac contractility, cellular proliferation, and inflammation. Regulation of P450 eicosanoid levels is determined by many factors, including the induction or repression of the P450 enzymes responsible for their formation. Fibrate drugs are part of a diverse group of compounds known as peroxisome proliferators, which also include herbicides and phthalate ester plasticizers. Peroxisome proliferators act via peroxisome proliferator-activated receptor (PPAR). This receptor is a member of the PPAR nuclear receptor family that also consists of the PPAR and PPAR isoforms. PPAR is mainly expressed in the heart, liver, and kidney, whereas the expression of PPAR is predominantly in the adipose tissue. The biological role of PPAR as a lipid sensor has been well established. 14,15-DiHETrE is a potent activators of PPAR and PPAR, shown to induce the binding of PPAR to a peroxisome proliferator response element (PPRE). Furthermore, 14,15-DiHETrE behaves like peroxisome proliferators in that is able to alter apoA-I and apoA-II mRNA expression. 14,15-DiHETrE is the most potent PPARalpha activator in a COS-7 cell expression system producing a 12-fold increase in PPARalpha-mediated luciferase activity. (PMID: 17431031, 16113065).

8,9-DiHETrE

C20H34O4 (338.2457)

8,9-DiHETrE is a Cytochrome P450 (P450) eicosanoid. Eicosanoids generated from arachidonic acid (AA) metabolism by cytochrome P450 (P450) enzymes are important autocrine and paracrine factors that have diverse biological functions. P450 eicosanoids are involved in the regulation of vascular tone, renal tubular transport, cardiac contractility, cellular proliferation, and inflammation. P450converts AA to 8,9- dihydroxyeicosatrienoic acid. This enzymatic pathway was first described in liver; however, it is now clear that AA can be metabolized by P450 in many tissues including the pituitary gland, eye, kidney, adrenal gland, and blood vessels. (PMID: 17431031, 11700990) [HMDB] 8,9-DiHETrE is a Cytochrome P450 (P450) eicosanoid. Eicosanoids generated from arachidonic acid (AA) metabolism by cytochrome P450 (P450) enzymes are important autocrine and paracrine factors that have diverse biological functions. P450 eicosanoids are involved in the regulation of vascular tone, renal tubular transport, cardiac contractility, cellular proliferation, and inflammation. P450converts AA to 8,9- dihydroxyeicosatrienoic acid. This enzymatic pathway was first described in liver; however, it is now clear that AA can be metabolized by P450 in many tissues including the pituitary gland, eye, kidney, adrenal gland, and blood vessels. (PMID: 17431031, 11700990).

o-Phenylenediamine

C6H8N2 (108.0687)

Nitrite

HNO2 (47.0007)

Nitrite is a nitrite compound is either a salt or an ester of nitrous acid. Sodium nitrite is used for the curing of meat because it prevents bacterial growth and, in a reaction with the meats myoglobin, gives the product a desirable dark red color. Nitrite can be reduced to nitric oxide or ammonia by many species of bacteria. Under hypoxic conditions, nitrite may release nitric oxide, which causes potent vasodilation. Several mechanisms for nitrite conversion to NO have been described including enzymatic reduction by xanthine oxidoreductase, the mitochondria, and NO synthase (NOS), as well as nonenzymatic acidic disproportionation. -- Wikipedia. A nitrite compound is either a salt or an ester of nitrous acid. Sodium nitrite is used for the curing of meat because it prevents bacterial growth and, in a reaction with the meats myoglobin, gives the product a desirable dark red color. Nitrite can be reduced to nitric oxide or ammonia by many species of bacteria.

Glycopeptide

C36H64N8O17 (880.4389)

N1-Acetylspermidine

C9H21N3O (187.1685)

N1-Acetylspermidine is a polyamine. In many organisms, polyamines originate from L-ornithine and methionine. Ornithine decarboxylase (EC 4.1.1.17), a key enzyme in polyamine metabolism, decarboxylates L-ornithine to yield putrescine which is then converted to higher polyamines spermidine and spermine by successive addition of aminopropyl groups derived from decarboxylated S-adenosylmethionine. Aliphatic polyamines occur ubiquitously in organisms and have important functions in the stabilization of cell membranes, biosynthesis of informing molecules, cell growth and differentiation, as well as adaptation to osmotic, ionic, pH and thermal stress. These cationic substances are implicated in multiple functions, therefore it is not surprising that intracellular levels of polyamines are regulated by different mechanisms. The inhibition of polyamine metabolism has important pharmacological and therapeutic implications for the control of physiological processes, reproduction, cancer and parasitic diseases. Recent reports have suggested the idea that parasites with an high turnover of Ornithine Decarboxilase (ODC) are resistant to Difluoromethyl ornithine (DFMO, the irreversible inhibitor of ornithine decarboxylase) because they always contain a fraction of newly synthesized and active enzyme, therefore not DFMO inhibited, sufficient to produce small amounts of putrescine rapidly converted into spermidine, which can support protozoan proliferation. DFMO has proved to be curative in trypanosomiasis, coccidiosis, and certain other protozoan infections. (PMID: 15490259). N1-Acetylspermidine is a polyamine. In many organisms, polyamines originate from L-ornithine and methionine. Ornithine decarboxylase (EC 4.1.1.17), a key enzyme in polyamine metabolism, decarboxylates L-ornithine to yield putrescine which is then converted to higher polyamines spermidine and spermine by successive addition of aminopropyl groups derived from decarboxylated S-adenosylmethionine.

Iodide

I- (126.9045)

Iodide can function as an antioxidant as it is a reducing species that can detoxify reactive oxygen species such as hydrogen peroxide. Over three billion years ago, blue-green algae were the most primitive oxygenic photosynthetic organisms and are the ancestors of multicellular eukaryotic algae (1). Algae that contain the highest amount of iodine (1-3 \\% of dry weight) and peroxidase enzymes, were the first living cells to produce poisonous oxygen in the atmosphere. Therefore algal cells required a protective antioxidant action of their molecular components, in which iodides, through peroxidase enzymes, seem to have had this specific role. In fact, iodides are greatly present and available in the sea, where algal phytoplankton, the basis of marine food-chain, acts as a biological accumulator of iodides, selenium, (and n-3 fatty acids) :; Antioxidant biochemical mechanism of iodides, probably one of the most ancient mechanisms of defense from poisonous reactive oxygen species:; An iodide ion is an iodine atom with a -1 charge. Compounds with iodine in formal oxidation state -1 are called iodides. This can include ionic compounds such as caesium iodide or covalent compounds such as phosphorus triiodide. This is the same naming scheme as is seen with chlorides and bromides. The chemical test for an iodide compound is to acidify the aqueous compound by adding some drops of acid, to dispel any carbonate ions present, then adding lead(II) nitrate, yielding a bright yellow precipitate of lead iodide. Most ionic iodides are soluble, with the exception of yellow silver iodide and yellow lead iodide. Aqueous solutions of iodide dissolve iodine better than pure water due to the formation of complex ions: [HMDB]. Iodide is found in many foods, some of which are breakfast cereal, star anise, annual wild rice, and peppermint. Iodide can function as an antioxidant as it is a reducing species that can detoxify reactive oxygen species such as hydrogen peroxide. Over three billion years ago, blue-green algae were the most primitive oxygenic photosynthetic organisms and are the ancestors of multicellular eukaryotic algae (1). Algae that contain the highest amount of iodine (1-3 \\% of dry weight) and peroxidase enzymes, were the first living cells to produce poisonous oxygen in the atmosphere. Therefore algal cells required a protective antioxidant action of their molecular components, in which iodides, through peroxidase enzymes, seem to have had this specific role. In fact, iodides are greatly present and available in the sea, where algal phytoplankton, the basis of marine food-chain, acts as a biological accumulator of iodides, selenium, (and n-3 fatty acids) :; Antioxidant biochemical mechanism of iodides, probably one of the most ancient mechanisms of defense from poisonous reactive oxygen species:; An iodide ion is an iodine atom with a -1 charge. Compounds with iodine in formal oxidation state -1 are called iodides. This can include ionic compounds such as caesium iodide or covalent compounds such as phosphorus triiodide. This is the same naming scheme as is seen with chlorides and bromides. The chemical test for an iodide compound is to acidify the aqueous compound by adding some drops of acid, to dispel any carbonate ions present, then adding lead(II) nitrate, yielding a bright yellow precipitate of lead iodide. Most ionic iodides are soluble, with the exception of yellow silver iodide and yellow lead iodide. Aqueous solutions of iodide dissolve iodine better than pure water due to the formation of complex ions:. COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Pepstatin

C34H63N5O9 (685.4626)

D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors > D010436 - Pepstatins C471 - Enzyme Inhibitor > C783 - Protease Inhibitor Pepstatin (Pepstatin A) is a specific, orally active aspartic protease inhibitor produced by actinomycetes, with IC50s of 4.5 nM, 6.2 nM, 150 nM, 290 nM, 520 nM and 260 nM for hemoglobin-pepsin, hemoglobin-proctase, casein-pepsin, casein-proctase, casein-acid protease and hemoglobin-acid protease, respectively. Pepstatin also inhibits HIV protease[1][2]. Pepstatin (Pepstatin A) is a specific, orally active aspartic protease inhibitor produced by actinomycetes, with IC50s of 4.5 nM, 6.2 nM, 150 nM, 290 nM, 520 nM and 260 nM for hemoglobin-pepsin, hemoglobin-proctase, casein-pepsin, casein-proctase, casein-acid protease and hemoglobin-acid protease, respectively. Pepstatin also inhibits HIV protease[1][2].

dTDP-D-glucose

C16H26N2O16P2 (564.0758)

Deoxythymidine diphosphate-glucose is an intermediate in the nucleotide sugar metabolism pathway (KEGG). It is a substrate for the enzyme dTDP-D-glucose 4,6-dehydratase which catalyzes the reaction: dTDP-glucose = dTDP-4-dehydro-6-deoxy-D-glucose + H2O. Deoxythymidine diphosphate-glucose is an intermediate in the Nucleotide sugars metabolism pathway (KEGG) [HMDB]

6-O-Glucosylmaltose

C18H32O16 (504.169)

alpha-D-Galactopyranosyl-(1->6)-[beta-D-mannopyranosyl-(1->4)]-D-mannose is isolated from partial acid hydrolysates of sickle senna Cassia tora and Lucerne (Medicago sativa) from enzymatic hydrolysates of guar (Cyamopsis tetragonoloba), carob (Ceratonia siliqua) galactomannans. Isolated from the partial acid hydrolysate of amylopectin (waxy rice starch). 6-O-Glucosylmaltose is found in cereals and cereal products. COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

beta-Mercaptoethanol

C2H6OS (78.0139)

Iodine

I2 (253.809)

Elemental iodine (I2) is poisonous if taken orally in larger amounts; 2?3 grams of it is a lethal dose for an adult human.; Elemental iodine is an oxidizing irritant and direct contact with skin can cause lesions, so iodine crystals should be handled with care. Solutions with high elemental iodine concentration such as tincture of iodine are capable of causing tissue damage if use for cleaning and antisepsis is prolonged.; In many ways, 129I is similar to 36Cl. It is a soluble halogen, fairly non-reactive, exists mainly as a non-sorbing anion, and is produced by cosmogenic, thermonuclear, and in-situ reactions. In hydrologic studies, 129I concentrations are usually reported as the ratio of 129I to total I (which is virtually all 127I). As is the case with 36Cl/Cl, 129I/I ratios in nature are quite small, 10?14 to 10?10 (peak thermonuclear 129I/I during the 1960s and 1970s reached about 10?7). 129I differs from 36Cl in that its halflife is longer (15.7 vs. 0.301 million years), it is highly biophilic, and occurs in multiple ionic forms (commonly, I? and IO3?) which have different chemical behaviors. This makes it fairly easy for 129I to enter the biosphere as it becomes incorporated into vegetation, soil, milk, animal tissue, etc.; Iodic acid (HIO3) and its salts are strong oxidizers. Periodic acid (HIO4) cleaves vicinal diols along the C-C bond to give aldehyde fragments. 2-Iodoxybenzoic acid and Dess-Martin periodinane are hypervalent iodine oxidants used to specifically oxidize alcohols to ketones or aldehydes. Iodine pentoxide is a strong oxidant as well.; Iodine (pronounced /?a?.?da?n/ EYE-o-dyne, /?a?.?d?n/ EYE-o-d?n, or in chemistry /?a?.?di?n/ EYE-o-deen; from Greek: ????? iodes "violet"), is a chemical element that has the symbol I and atomic number 53. Naturally-occurring iodine is a single isotope with 74 neutrons. Chemically, iodine is the second least reactive of the halogens, and the second most electropositive halogen, trailing behind astatine in both of these categories. However, the element does not occur in the free state in nature. As with all other halogens (members of Group 17 in the periodic table), when freed from its compounds iodine forms diatomic molecules (I2).; Iodine forms many compounds. Potassium iodide is the most commercially significant iodine compound. It is a convenient source of the iodide anion; it is easier to handle than sodium iodide because it is not hygroscopic. Sodium iodide is especially useful in the Finkelstein reaction, because it is soluble in acetone, while potassium iodide is poorly so. In this reaction, an alkyl chloride is converted to an alkyl iodide. This relies on the insolubility of sodium chloride in acetone to drive the reaction:; Iodine is a common general stain used in thin-layer chromatography. It is also used in the Gram stain as a mordant, after the sample is treated with crystal violet.; Iodine is an essential trace element for life, the heaviest element commonly needed by living organisms, and the second-heaviest known to be used by any form of life (only tungsten, a component of a few bacterial enzymes, has a higher atomic number and atomic weight). Iodines main role in animal biology is as constituents of the thyroid hormones, thyroxine (T4) and triiodothyronine (T3). These are made from addition condensation products of the amino acid tyrosine, and are stored prior to release in an iodine-containing protein called thyroglobulin. T4 and T3 contain four and three atoms of iodine per molecule, respectively. The thyroid gland actively absorbs iodide from the blood to make and release these hormones into the blood, actions which are regulated by a second hormone TSH from the pituitary. Thyroid hormones are phylogenetically very old molecules which are synthesized by most multicellular organisms, and which even have some effect on unicellular organisms.; Iodine is an essential trace element. Chemically, iodine is the least reactive of the halogens, and the most ele... Iodine is an essential trace element. Chemically, iodine is the least reactive of the halogens, and the most electropositive halogen after astatine. However, iodine does not occur in the free state in nature. As with all other halogens , when freed from its compounds iodine forms diatomic molecules (I2). Iodine and its compounds are primarily used in medicine, photography, and dyes. Iodine is required for the production of thyroid hormones, which are essential for normal brain development, and the fetus, newborn, and young child are particularly vulnerable to iodine deficiency. Physiologically, iodine exists as an ion in the body. The iodine requirement increases during pregnancy and recommended intakes are in the range of 220-250 microg/day. Monitoring iodine status during pregnancy is a challenge. New recommendations from World Health Organization suggest that a median urinary iodine concentration >250 microg/L and <500 microg/L indicates adequate iodine intake in pregnancy. Based on this range, it appears that many pregnant women in have inadequate intakes. Thyroid-stimulating hormone concentration in the newborn is a sensitive indicator of mild iodine deficiency in late pregnancy. The potential adverse effects of mild iodine deficiency during pregnancy are uncertain. Controlled trials of iodine supplementation in mildly iodine-deficient pregnant women suggest beneficial effects on maternal and newborn serum thyroglobulin and thyroid volume, but no effects on maternal and newborn total or free thyroid hormone concentrations. There are no long-term data on the effect of iodine supplementation on birth outcomes or infant development. New data from well-controlled studies indicate that iodine repletion in moderately iodine-deficient school-age children has clear benefits: it improves cognitive and motor function; it also increases concentrations of insulin-like growth factor 1 and insulin-like growth factor-binding protein 3, and improves somatic growth. (PMID: 17956157). D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AG - Iodine products D018977 - Micronutrients > D014131 - Trace Elements D000890 - Anti-Infective Agents

Selenium

Se (79.9165)

Selenium-dependent enzymes and selenoprotein P regulate immune and endothelial cell function. (PMID: 16607122). Thyroid hormone synthesis, metabolism and action require adequate availability of the essential trace elements iodine and selenium, which affect homeostasis of thyroid hormone-dependent metabolic pathways. The three selenocysteine-containing iodothyronine deiodinases constitute a novel gene family. Selenium is retained and deiodinase expression is maintained at almost normal levels in the thyroid gland, the brain and several other endocrine tissues during selenium deficiency, thus guaranteeing adequate local and systemic levels of the active thyroid hormone T(3). (PMID: 16131327). The trace element nutrient selenium (Se) discharges its well-known nutritional antioxidant activity through the Se-dependent glutathione peroxidases. It also regulates nuclear factor activities by redox mechanisms through the selenoprotein thioredoxin reductases. Converging data from epidemiological, ecological, and clinical studies have shown that Se can decrease the risk for some types of human cancers, especially those of the prostate, lung, and colon. Mechanistic studies have indicated that the methylselenol metabolite pool has many desirable attributes of chemoprevention, targeting both cancer cells and vascular endothelial cells, whereas the hydrogen selenide pool in excess of selenoprotein synthesis can lead to DNA single strand breaks, which may be mediated by some reactive oxygen species. (PMID: 16356132). SePP (selenoprotein P) is the major transporter of Se in the serum. Moreover, in the sanctuary area of the brain, SePP was shown to play a hitherto unexpected role as a local Se storage and recycling protein that directly maintains brain Se levels. Physiologically, it exists as an ion in the body. The function of Se is important in normal brain metabolism, redox regulation, antioxidant defenses, thyroid hormone metabolism and the development of neurodegenerative conditions. (PMID: 15720294). In areas where soils are low in bioavailable selenium (Se), potential Se deficiencies cause health risks for humans. (PMID: 16028492) Dietary selenium comes from cereals, meat, fish, and eggs. The recommended dietary allowance for adults is 55 micrograms per day. D020011 - Protective Agents > D000975 - Antioxidants D018977 - Micronutrients > D014131 - Trace Elements Essential dietary component

2-Aminoacrylic acid

C3H5NO2 (87.032)

Dehydroalanine (or (alpha)-(beta)-di-dehydroalanine) is an uncommon amino acid found in peptides of microbial origin (an unsaturated amino acid). [HMDB] Dehydroalanine (or (alpha)-(beta)-di-dehydroalanine) is an uncommon amino acid found in peptides of microbial origin (an unsaturated amino acid).

3,4-Pyridinediol

C5H5NO2 (111.032)

11a-Hydroxyprogesterone

C21H30O3 (330.2195)

Progesterone is a C-21 steroid hormone involved in the female menstrual cycle, pregnancy (supports gestation) and embryogenesis of humans and other species. Progesterone belongs to a class of hormones called progestagens, and is the major naturally occurring human progestagen. -- Wikipedia; Progesterones reproductive function serves to convert the endometrium to its secretory stage to prepare the uterus for implantation. If pregnancy does not occur, progesterone levels will decrease leading to menstruation in the human. Normal menstrual bleeding is a progesterone withdrawal bleeding. -- Wikipedia; During implantation and gestation, progesterone appears to decrease the maternal immune response to allow for the acceptance of the pregnancy. Progesterone decreases contractility of the uterine musculature. The fetus metabolizes placental progesterone in the production of adrenal mineralo- and glucosteroids. A drop in progesterone levels is possibly one step that facilitates the onset of labor. In addition progesterone inhibits lactation during pregnancy. The fall in progesterone levels following delivery is one of the triggers for milk production. Progesterone has an effect upon vaginal epithelium and cervical mucus. -- Wikipedia [HMDB] Progesterone is a C-21 steroid hormone involved in the female menstrual cycle, pregnancy (supports gestation) and embryogenesis of humans and other species. Progesterone belongs to a class of hormones called progestagens, and is the major naturally occurring human progestagen. Progesterones reproductive function serves to convert the endometrium to its secretory stage to prepare the uterus for implantation. If pregnancy does not occur, progesterone levels will decrease leading to menstruation in the human. Normal menstrual bleeding is a progesterone withdrawal bleeding. During implantation and gestation, progesterone appears to decrease the maternal immune response to allow for the acceptance of the pregnancy. Progesterone decreases contractility of the uterine musculature. The fetus metabolizes placental progesterone in the production of adrenal mineralo- and glucosteroids. A drop in progesterone levels is possibly one step that facilitates the onset of labor. In addition, progesterone inhibits lactation during pregnancy. The fall in progesterone levels following delivery is one of the triggers for milk production. Progesterone has an effect upon vaginal epithelium and cervical mucus. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins

Prostaglandin A2

C20H30O4 (334.2144)

Produced by the seminal vesicles, prostaglandins are a group of lipid compounds that are derived enzymatically from fatty acids. Technically hormones, the prostanoid class of fatty acid derivatives is a subclass of eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis through receptor-mediated G-protein linked signaling pathways. Prostaglandin A is a cyclopentenone and is an endogenous metabolite derived from arachidonic acid. It exhibits potent cellular anti-proliferative activity in vivo and in vitro. Excess PGA2 causes an accumulation in both S and G2/M, and a marked decrease in G1. There is also an increase in DNA content preceeding the G0/G1 peak (indicative of apoptotic body formation) mediated by changes in expression levels of Bax and Bcl-2. Produced by the seminal vessicals: Prostaglandins are a group of lipid compounds that are derived enzymatically from fattyacids. Technically a hormone, the prostanoid class of fatty acid derivatives is a subclass of eicosanoids. Prostaglandin A is cyclopentenone and endogenous metabolite derived from arachidonic acid. Exhibits potent cellular anti-proliferative activity in vivo and in vitro. Excess PGA2 causes an accumulation in both S and G2/M, and a marked decrease in G1. As well there is an increase in DNA content preceeding the G0/G1 peak (indicative of apoptic body formation) mediated by changes in expression levels of Bax and Bcl-2.

Lacto-N-biose I

C14H25NO11 (383.1428)

Lacto-N-biose I is a common oligosaccharide found in human milk and in numerous other tissues. Oligosaccharides are important components of glycoproteins and glycolipids and also occur as free oligosaccharides in several body fluids.(PMID: 14993226; 11925506; 11432777; 9760191; 9592127; 8608564; 7591266; 7627975; 7766648; 1490103; 3146987; 6689405) [HMDB] Lacto-N-biose I is a common oligosaccharide found in human milk and in numerous other tissues. Oligosaccharides are important components of glycoproteins and glycolipids and also occur as free oligosaccharides in several body fluids.(PMID: 14993226; 11925506; 11432777; 9760191; 9592127; 8608564; 7591266; 7627975; 7766648; 1490103; 3146987; 6689405).

Algestone

C21H30O4 (346.2144)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents

Foscarnet

CH3O5P (125.9718)

Foscarnet is only found in individuals that have used or taken this drug. It is an antiviral agent used in the treatment of cytomegalovirus retinitis. Foscarnet also shows activity against human herpesviruses and HIV. [PubChem]Foscarnet exerts its antiviral activity by a selective inhibition at the pyrophosphate binding site on virus-specific DNA polymerases at concentrations that do not affect cellular DNA polymerases. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AD - Phosphonic acid derivatives C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97453 - Non-nucleoside Reverse Transcriptase Inhibitor D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D018894 - Reverse Transcriptase Inhibitors D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors C254 - Anti-Infective Agent > C281 - Antiviral Agent

2,5-Dichlorophenol

C6H4Cl2O (161.9639)

CONFIDENCE standard compound; INTERNAL_ID 906; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 13208; ORIGINAL_PRECURSOR_SCAN_NO 13205 CONFIDENCE standard compound; INTERNAL_ID 906; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 13243; ORIGINAL_PRECURSOR_SCAN_NO 13239 CONFIDENCE standard compound; INTERNAL_ID 906; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 13287; ORIGINAL_PRECURSOR_SCAN_NO 13282 CONFIDENCE standard compound; INTERNAL_ID 906; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 13308; ORIGINAL_PRECURSOR_SCAN_NO 13303 CONFIDENCE standard compound; INTERNAL_ID 906; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 13281; ORIGINAL_PRECURSOR_SCAN_NO 13277 CONFIDENCE standard compound; INTERNAL_ID 906; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4965; ORIGINAL_PRECURSOR_SCAN_NO 4964 CONFIDENCE standard compound; INTERNAL_ID 906; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4975; ORIGINAL_PRECURSOR_SCAN_NO 4974 CONFIDENCE standard compound; INTERNAL_ID 906; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4984; ORIGINAL_PRECURSOR_SCAN_NO 4981 CONFIDENCE standard compound; INTERNAL_ID 906; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4995; ORIGINAL_PRECURSOR_SCAN_NO 4994 CONFIDENCE standard compound; INTERNAL_ID 906; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5002; ORIGINAL_PRECURSOR_SCAN_NO 5001 CONFIDENCE standard compound; INTERNAL_ID 906; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5041; ORIGINAL_PRECURSOR_SCAN_NO 5040 2,5-dichlorophenol belongs to the family of Phenols and Derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group.

9-Hydroxyfluorene

C13H10O (182.0732)

This compound belongs to the family of Fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. 9-Fluorenol (9-Hydroxyfluorene; compound 3) is a dopamine (DAT) inhibitor with IC50 value of 9 μM. 9-Fluorenol is a major metabolite of compound developed as a wake promoting agent. 9-Fluorenol shows wake promotion activity in vivo[1].

Aztreonam

C13H17N5O8S2 (435.0519)

Aztreonam is only found in individuals that have used or taken this drug. It is a monocyclic beta-lactam antibiotic originally isolated from Chromobacterium violaceum. It is resistant to beta-lactamases and is used in gram-negative infections, especially of the meninges, bladder, and kidneys. It may cause a superinfection with gram-positive organisms. [PubChem]The bactericidal action of aztreonam results from the inhibition of bacterial cell wall synthesis due to a high affinity of aztreonam for penicillin binding protein 3 (PBP3). By binding to PBP3, aztreonam inhibits the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins. It is possible that aztreonam interferes with an autolysin inhibitor. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DF - Monobactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

Busulfan

C6H14O6S2 (246.0232)

An alkylating agent having a selective immunosuppressive effect on bone marrow. It has been used in the palliative treatment of chronic myeloid leukemia (myeloid leukemia, chronic), but although symptomatic relief is provided, no permanent remission is brought about. According to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985), busulfan is listed as a known carcinogen. [PubChem] L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AB - Alkyl sulfonates C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents > D019653 - Myeloablative Agonists D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D009676 - Noxae > D000477 - Alkylating Agents

Calcitonin

C145H240N44O48S2 (3429.7132)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D000077264 - Calcium-Regulating Hormones and Agents D050071 - Bone Density Conservation Agents

Edrophonium

C10H16NO+ (166.1232)

Edrophonium is only found in individuals that have used or taken this drug. It is a rapid-onset, short-acting cholinesterase inhibitor used in cardiac arrhythmias and in the diagnosis of myasthenia gravis. It has also been used as an antidote to curare principles. [PubChem]Edrophonium works by prolonging the action acetylcholine, which is found naturally in the body. It does this by inhibiting the action of the enzyme acetylcholinesterase. Acetylcholine stimulates nicotinic and muscarinic receptors. When stimulated, these receptors have a range of effects. D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D020011 - Protective Agents > D000931 - Antidotes V - Various > V04 - Diagnostic agents D004791 - Enzyme Inhibitors

Octreolin

C49H66N10O10S2 (1018.4405)

H - Systemic hormonal preparations, excl. sex hormones and insulins > H01 - Pituitary and hypothalamic hormones and analogues > H01C - Hypothalamic hormones > H01CB - Somatostatin and analogues D005765 - Gastrointestinal Agents D000970 - Antineoplastic Agents Octreotide (SMS 201-995) is a somatostatin receptor agonist and synthetic octapeptide endogenous somatostatin analogue. Octreotide (SMS 201-995) can bind to the somatostatin receptor and mainly subtypes 2, 3, and 5, increases Gi activity, and reduces intracellular cAMP production. Octreotide (SMS 201-995) has antitumor activity, mediates apoptosis and may also be used in disease studies in acromegaly[1][2].

Succimer

C4H6O4S2 (181.9708)

Succimer is only found in individuals that have used or taken this drug. It is a mercaptodicarboxylic acid used as an antidote to heavy metal poisoning because it forms strong chelates with them. [PubChem]Succimer is a heavy metal chelator. It binds with high specificity to ions of lead in the blood to form a water-soluble complex that is subsequently excreted by the kidneys. Succimer can also chelate mercury, cadmium, and arsenic in this manner. D064449 - Sequestering Agents > D002614 - Chelating Agents D020011 - Protective Agents > D000931 - Antidotes

Halofantrine

C26H30Cl2F3NO (499.1656)

Halofantrine is a drug used to treat malaria. It belongs to the phenanthrene class of compounds that includes quinine and lumefantrine. It appears to inhibit polymerisation of heme molecules (by the parasite enzyme heme polymerase), resulting in the parasite being poisoned by its own waste. Halofantrine has been shown to preferentially block open and inactivated HERG channels leading to some degree of cardiotoxicity. P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent

Reverse-triiodthyronine

C15H12I3NO4 (650.7901)

This compound belongs to the family of Phenylpropanoic Acids. These are compounds whose structure contain a benzene ring conjugated to a propanoic acid. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

Thiotepa

C6H12N3PS (189.049)

N,NN-triethylenethiophosphoramide (ThioTEPA) is a cancer chemotherapeutic member of the alkylating agent group, now in use for over 50 years. It is a stable derivative of N,N,N- triethylenephosphoramide (TEPA). It is mostly used to treat breast cancer, ovarian cancer and bladder cancer. It is also used as conditioning for Bone marrow transplantation. Its main toxicity is myelosuppression. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AC - Ethylene imines C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents > D019653 - Myeloablative Agonists D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D009676 - Noxae > D000477 - Alkylating Agents

Leflunomide

C12H9F3N2O2 (270.0616)

Leflunomide is only found in individuals that have used or taken this drug. It is a pyrimidine synthesis inhibitor belonging to the DMARD (disease-modifying antirheumatic drug) class of drugs, which are chemically and pharmacologically very heterogeneous. Leflunomide was approved by FDA and in many other countries (e.g., Canada, Europe) in 1999. Leflunomide is a prodrug that is rapidly and almost completely metabolized following oral administration to its pharmacologically active metabolite, A77 1726. This metabolite is responsible for essentially all of the drugs activity in-vivo. The mechanism of action of leflunomide has not been fully determined, but appears to primarily involve regulation of autoimmune lymphocytes. It has been suggested that leflunomide exerts its immunomodulating effects by preventing the expansion of activated autoimmune lymphocytes via interferences with cell cycle progression. In-vitro data indicates that leflunomide interferes with cell cycle progression by inhibiting dihydroorotate dehydrogenase (a mitochondrial enzyme involved in de novo pyrimidine ribonucleotide uridine monophosphate (rUMP) synthesis) and has antiproliferative activity. Human dihydroorotate dehydrogenase consists of 2 domains: an α/β-barrel domain containing the active site and an α-helical domain that forms a tunnel leading to the active site. A77 1726 binds to the hydrophobic tunnel at a site near the flavin mononucleotide. Inhibition of dihydroorotate dehydrogenase by A77 1726 prevents production of rUMP by the de novo pathway; such inhibition leads to decreased rUMP levels, decreased DNA and RNA synthesis, inhibition of cell proliferation, and G1 cell cycle arrest. It is through this action that leflunomide inhibits autoimmune T-cell proliferation and production of autoantibodies by B cells. Since salvage pathways are expected to sustain cells arrested in the G1 phase, the activity of leflunomide is cytostatic rather than cytotoxic. Other effects that result from reduced rUMP levels include interference with adhesion of activated lymphocytes to the synovial vascular endothelial cells, and increased synthesis of immunosuppressive cytokines such as transforming growth factor-β (TGF-β). Leflunomide is also a tyrosine kinase inhibitor. Tyrosine kinases activate signalling pathways leading to DNA repair, apoptosis and cell proliferation. Inhibition of tyrosine kinases can help to treating cancer by preventing repair of tumor cells. CONFIDENCE standard compound; INTERNAL_ID 1366; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4503; ORIGINAL_PRECURSOR_SCAN_NO 4501 CONFIDENCE standard compound; INTERNAL_ID 1366; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4522; ORIGINAL_PRECURSOR_SCAN_NO 4520 CONFIDENCE standard compound; INTERNAL_ID 1366; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4423; ORIGINAL_PRECURSOR_SCAN_NO 4422 CONFIDENCE standard compound; INTERNAL_ID 1366; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4521; ORIGINAL_PRECURSOR_SCAN_NO 4518 CONFIDENCE standard compound; INTERNAL_ID 1366; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4497; ORIGINAL_PRECURSOR_SCAN_NO 4495 CONFIDENCE standard compound; INTERNAL_ID 1366; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4517; ORIGINAL_PRECURSOR_SCAN_NO 4514 L - Antineoplastic and immunomodulating agents > L04 - Immunosuppressants > L04A - Immunosuppressants > L04AA - Selective immunosuppressants C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor > C1971 - Angiogenesis Activator Inhibitor C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C471 - Enzyme Inhibitor > C2169 - Dihydroorotate Dehydrogenase Inhibitor D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Mycophenolate mofetil

C23H31NO7 (433.21)

Mycophenolate mofetil is only found in individuals that have used or taken this drug. It is the 2-morpholinoethyl ester of mycophenolic acid (MPA), an immunosuppressive agent, inosine monophosphate dehydrogenase (IMPDH) inhibitor.Mycophenolate mofetil is hydrolyzed to form mycophenolic acid (MPA), which is the active metabolite. MPA is a potent, selective, uncompetitive, and reversible inhibitor of inosine monophosphate dehydrogenase (IMPDH), and therefore inhibits the de novo pathway of guanosine nucleotide synthesis without incorporation into DNA. Because T- and B-lymphocytes are critically dependent for their proliferation on de novo synthesis of purines, whereas other cell types can utilize salvage pathways, MPA has potent cytostatic effects on lymphocytes. MPA inhibits proliferative responses of T- and B-lymphocytes to both mitogenic and allospecific stimulation. Addition of guanosine or deoxyguanosine reverses the cytostatic effects of MPA on lymphocytes. MPA also suppresses antibody formation by B-lymphocytes. MPA prevents the glycosylation of lymphocyte and monocyte glycoproteins that are involved in intercellular adhesion to endothelial cells and may inhibit recruitment of leukocytes into sites of inflammation and graft rejection. Mycophenolate mofetil did not inhibit early events in the activation of human peripheral blood mononuclear cells, such as the production of interleukin-1 (IL-1) and interleukin-2 (IL-2), but did block the coupling of these events to DNA synthesis and proliferation. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C471 - Enzyme Inhibitor > C2087 - Inosine Monophosphate Dehydrogenase Inhibitor C308 - Immunotherapeutic Agent > C574 - Immunosuppressant D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors

tetrahydrozoline

C13H16N2 (200.1313)

R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AB - Sympathomimetics, combinations excl. corticosteroids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AA - Sympathomimetics, plain S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics > S01GA - Sympathomimetics used as decongestants D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D019999 - Pharmaceutical Solutions > D009883 - Ophthalmic Solutions D019141 - Respiratory System Agents > D014663 - Nasal Decongestants D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents Tetrahydrozoline (Tetryzoline), a derivative of imidazoline, is an α-adrenergic agonist that causes vasoconstriction. Tetrahydrozoline is widely used for the research of nasal congestion and conjunctival congestion[1][2].

Lithium carbonate

CLi2O3 (74.0168)

D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D018692 - Antimanic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent D004791 - Enzyme Inhibitors

Levomethadyl Acetate

C23H31NO2 (353.2355)

Levomethadyl Acetate is only found in individuals that have used or taken this drug. It is a narcotic analgesic with a long onset and duration of action. It is used mainly in the treatment of narcotic dependence. [PubChem]Opiate receptors (Mu, Kappa, Delta) are coupled with G-protein receptors and function as both positive and negative regulators of synaptic transmission via G-proteins that activate effector proteins. Binding of the opiate stimulates the exchange of GTP for GDP on the G-protein complex. As the effector system is adenylate cyclase and cAMP located at the inner surface of the plasma membrane, opioids decrease intracellular cAMP by inhibiting adenylate cyclase. Subsequently, the release of nociceptive neurotransmitters such as substance P, GABA, dopamine, acetylcholine and noradrenaline is inhibited. Opioids also inhibit the release of vasopressin, somatostatin, insulin and glucagon. Levomethadyl acetate effectively opens calcium-dependent inwardly rectifying potassium channels (OP1 receptor agonist), resulting in hyperpolarization and reduced neuronal excitability. N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BC - Drugs used in opioid dependence D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics

grams iodine

I3K (419.6771)

D006401 - Hematologic Agents > D003029 - Coagulants > D006490 - Hemostatics D009676 - Noxae > D007509 - Irritants D004396 - Coloring Agents

Potassium iodide

IK (165.8682)

Nutrient supplement; added to food as a source of iodine [DFC]. Potassium iodide is an inorganic compound with the chemical formula KI. The major uses of KI include use as a nutritional supplement in animal feeds and also the human diet. For the latter, it is the most common additive used to iodize" table salt (a public health measure to prevent iodine deficiency in populations which get little seafood). Kelp is a natural KI source. The iodide content can range from 89 ug/g to 8165 ug/g in Asian varieties R - Respiratory system > R05 - Cough and cold preparations > R05C - Expectorants, excl. combinations with cough suppressants > R05CA - Expectorants V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AB - Antidotes Nutrient supplement; added to food as a source of iodine [DFC] C26170 - Protective Agent > C797 - Radioprotective Agent S - Sensory organs > S01 - Ophthalmologicals

Axillarin

C17H14O8 (346.0689)

1-Phenylethanol

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

deoxymannojirimycin

C6H13NO4 (163.0845)

D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D004791 - Enzyme Inhibitors

Anacrotine

C18H25NO6 (351.1682)

Sporidesmin

C18H20ClN3O6S2 (473.0482)

D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins

beta-Cyfluthrin

C22H18Cl2FNO3 (433.0648)

P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents > P03BA - Pyrethrines D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D016573 - Agrochemicals Same as: D07761

Fluvalinate

C26H22ClF3N2O3 (502.1271)

D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D016573 - Agrochemicals

CHLORBROMURON

C9H10BrClN2O2 (291.9614)

CONFIDENCE standard compound; INTERNAL_ID 1318; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4514; ORIGINAL_PRECURSOR_SCAN_NO 4511 CONFIDENCE standard compound; INTERNAL_ID 1318; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9195; ORIGINAL_PRECURSOR_SCAN_NO 9192 CONFIDENCE standard compound; INTERNAL_ID 1318; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4480; ORIGINAL_PRECURSOR_SCAN_NO 4476 CONFIDENCE standard compound; INTERNAL_ID 1318; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4517; ORIGINAL_PRECURSOR_SCAN_NO 4513 CONFIDENCE standard compound; INTERNAL_ID 1318; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9173; ORIGINAL_PRECURSOR_SCAN_NO 9171 CONFIDENCE standard compound; INTERNAL_ID 1318; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4488; ORIGINAL_PRECURSOR_SCAN_NO 4485 CONFIDENCE standard compound; INTERNAL_ID 1318; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4500; ORIGINAL_PRECURSOR_SCAN_NO 4496 CONFIDENCE standard compound; INTERNAL_ID 1318; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4513; ORIGINAL_PRECURSOR_SCAN_NO 4508

Methylmercury chloride

CH3ClHg (251.963)

2-Aminoacridone

C13H10N2O (210.0793)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes

ST 25:5;O8

C25H34O8 (462.2254)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000893 - Anti-Inflammatory Agents Same as: D01442 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

ST 24:5;O4

C24H32O4 (384.23)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Same as: D01617 D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents Same as: D01294

Heptachlor

C10H5Cl7 (369.8211)

Heptachlor is a manufactured chemical and doesn't occur naturally. Pure heptachlor is a white powder that smells like camphor (mothballs). The less pure grade is tan. Trade names include Heptagran®, Basaklor®, Drinox®, Soleptax®, Termide®, and Velsicol 104®. Heptachlor was used extensively in the past for killing insects in homes, buildings, and on food crops, especially corn. These uses stopped in 1988. Currently it can only be used for fire ant control in power transformers. Heptachlor epoxide is also a white powder. Bacteria and animals break down heptachlor to form heptachlor epoxide. The epoxide is more likely to be found in the environment than heptachlor. D004785 - Environmental Pollutants > D012989 - Soil Pollutants D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals Heptachlor. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=76-44-8 (retrieved 2024-10-28) (CAS RN: 76-44-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

2,2',4,4',5,5'-Hexachlorobiphenyl

C12H4Cl6 (357.8444)

D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls

Thiourea

CH4N2S (76.0095)

Thiourea is an organic compound of carbon, nitrogen, sulfur and hydrogen, with the formula CSN2H4 or (NH2)2CS. It is similar to urea, except that the oxygen atom is replaced by a sulfur atom. The properties of urea and thiourea differ significantly because of the relative electronegativities of sulfur and oxygen. Thiourea is a versatile reagent in organic synthesis. "Thioureas" refers to a broad class of compounds with the general structure (R1R2N)(R3R4N)C=S. Thioureas are related to thioamides, e.g. RC(S)NR2, where R is methyl, ethyl, etc. Thiourea is prohibited from use in food. Industrial uses of thiourea include production of flame retardant resins, and vulcanization accelerators. Thiourea is used as an auxiliary agent in diazo paper (light-sensitive photocopy paper) and almost all other types of copy paper. It is also used to tone silver-gelatin photographic prints. The liquid silver cleaning product TarnX is essentially a solution of thiourea. A leaching agent for gold leaching and silver leaching can be created by selectively oxidizing thiourea, bypassing the steps of cyanide use and smelting. Another common application for use of thiourea is a common sulfur source for making semiconductor cadmium sulfide nanoparticle. Thiourea is a planar molecule. The C=S bond distance is 1.60±0.1 for a wide range of derivatives. This narrow range indicates that the C=S bond is insensitive to the nature of the substitutent. Thus, the thioamide, which is similar to an amide group, is difficult to perturb. Thiourea reduces peroxides to the corresponding diols. The intermediate of the reaction is an unstable epidioxide which can only be identified at -100 °C. Epidioxide is similar to epoxide except with two oxygen atoms. This intermediate reduces to diol by thiourea D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents Prohibited from use in food

2-Hydroxyfluorene

C13H10O (182.0732)

2-Hydroxyfluorene (2-OHF) is a metabolite of fluorene. Fluorene is one of the most abundant polycyclic aromatic hydrocarbons (PAHs) throughout the gas phase in the environment, especially in tobacco smoke condensate. 2-OHF is an effective biomarker for evaluating the exposure to PAHs from smoking. It has been found in urine [HMDB] 2-Hydroxyfluorene (2-OHF) is a metabolite of fluorene. Fluorene is one of the most abundant polycyclic aromatic hydrocarbons (PAHs) throughout the gas phase in the environment, especially in tobacco smoke condensate. 2-OHF is an effective biomarker for evaluating the exposure to PAHs from smoking. It has been found in urine. CONFIDENCE standard compound; INTERNAL_ID 1094; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4793; ORIGINAL_PRECURSOR_SCAN_NO 4790 CONFIDENCE standard compound; INTERNAL_ID 1094; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4811; ORIGINAL_PRECURSOR_SCAN_NO 4806 CONFIDENCE standard compound; INTERNAL_ID 1094; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4829; ORIGINAL_PRECURSOR_SCAN_NO 4826 CONFIDENCE standard compound; INTERNAL_ID 1094; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4796; ORIGINAL_PRECURSOR_SCAN_NO 4793 CONFIDENCE standard compound; INTERNAL_ID 1094; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4823; ORIGINAL_PRECURSOR_SCAN_NO 4821 CONFIDENCE standard compound; INTERNAL_ID 1094; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4758; ORIGINAL_PRECURSOR_SCAN_NO 4754

Dibromochloromethane

CHBr2Cl (205.8133)

Dibromochloromethane belongs to the family of Organochlorides. These are organic compounds containing a chlorine atom

Bromoform

CHBr3 (249.7628)

Bromoform, also known as Tribromomethane or Methyl tribromide, is classified as a member of the Trihalomethanes. Trihalomethanes are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms. Trace amounts of 1,2-dibromoethane occur naturally in the ocean, where it is formed probably by algae and kelp. Bromoform is formally rated as an unfounded non-carcinogenic (IARC 3) potentially toxic compound. Exposure to bromoform may occur from the consumption of chlorinated drinking water. The acute (short-term) effects from inhalation or ingestion of high levels of bromoform in humans and animals consist of nervous system effects such as the slowing down of brain functions, and injury to the liver and kidney. Chronic (long-term) animal studies indicate effects on the liver, kidney, and central nervous system (CNS) from oral exposure to bromoform. Human data are considered inadequate in providing evidence of cancer by exposure to bromoform, while animal data indicate that long-term oral exposure can cause liver and intestinal tumors. Bromoform has been classified as a Group B2, probable human carcinogen. Most of the bromoform that enters the environment is formed as disinfection byproducts known as the trihalomethanes when chlorine is added to drinking water or swimming pools to kill bacteria. In the past, it was used as a solvent, sedative and flame retardant, but now it is mainly used as a laboratory reagent. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. Bromoform is a pale yellow liquid at room temperature, with a high refractive index, very high density, and sweet odor is similar to that of chloroform. D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D013723 - Teratogens

Bromodichloromethane

CHBrCl2 (161.8639)

Bromodichloromethane, also known as dichlorobromomethane or monobromodichloromethane, is classified as a member of the trihalomethanes. Trihalomethanes are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms. Bromodichloromethane is a colorless, nonflammable liquid. Small amounts are formed naturally by algae in the oceans. Some of it will dissolve in water, but it readily evaporates into air. Only small quantities of bromodichloromethane are produced in the United States. The small quantities that are produced are used in laboratories or to make other chemicals. However, most bromodichloromethane is formed as a by-product when chlorine is added to drinking water to kill bacteria. Bromodichloromethane has been formerly used as a flame retardant, and a solvent for fats and waxes and because of its high density for mineral separation. Now it is only used as a reagent or intermediate in organic chemistry. Bromodichloromethane can also occur in municipally-treated drinking water as a by-product of the chlorine disinfection process. D009676 - Noxae > D002273 - Carcinogens

Lithium

Li+ (7.016)

Lithium (Li) is an alkali metal. First described as a mood stabilizer in 1949, it remains an efficacious treatment for bipolar disorders. Recent emerging evidence of its neuroprotective and neurogenic effects alludes to lithiums potential therapeutic use in stroke and neurodegenerative diseases. One intriguing clinical application is in the treatment of Alzheimers disease. Ongoing clinical trials are evaluating lithiums abilities to lower tau and beta-amyloid levels in cerebrospinal fluid in Alzheimers patients. Lithium reduces brain inositol levels by inhibiting the enzyme inositol monophosphatase. This suggests that inositol monophosphatase inhibition is a key mechanism of Lis therapeutic action and that design of new inositol monophosphatase inhibitors may be a practical strategy to create new compounds with Li-like therapeutic effects. Lithium reduces the severity of some behavioral complications of Alzheimers disease (AD). And there are growing indications that Li may be of benefit to the underlying pathology of AD, as well as an array of other common CNS disorders, including stroke, Parkinsons disease, and Huntingtons disease. Physiologically, it exists as an ion in the body. Despite these demonstrated and prospective therapeutic benefits, Lis mechanism of action remains elusive, and opinions differ regarding the most relevant molecular targets. Lithium inhibits several enzymes; significant among these are inositol monophosphatase (IMPase), glycogen synthase kinase-3 (GSK-3), and the proteasome. Lithium has a narrow therapeutic range, and several well characterised adverse effects limit the potential usefulness of higher doses. Acute ingestion in Li-naive patients is generally associated with only short-lived exposure to high concentrations, due to extensive distribution of Li throughout the total body water compartment. Conversely, chronic toxicity and acute-on-therapeutic ingestion are associated with prolonged exposure to higher tissue concentrations and, therefore, greater toxicity. Lithium toxicity may be life threatening, or result in persistent cognitive and neurological impairment. Therefore, enhanced Li clearance has been explored as a means of minimizing exposure to high tissue concentrations. Although haemodialysis is highly effective in removing circulating Li, serum concentrations often rebound so repeated or prolonged treatment may be required. Continuous arteriovenous haemodiafiltration and continuous venovenous haemodiafiltration increase Li clearance, albeit to a lesser extent than haemodialysis, and are more widely accessible. Lithium reduces brain inositol levels by inhibiting IMPase, suggesting that IMPases inhibition is a key mechanism of Lis therapeutic action and that design of new IMPase inhibitors may be a practical strategy to create new compounds with Li-like therapeutic effects. (PMID: 17688381, 17316163, 8110911, 17288494). Lithium is found in many foods, some of which are endive, yellow zucchini, romaine lettuce, and common bean. Lithium (Li) is an alkali metal. First described as a mood stabilizer in 1949, it remains an efficacious treatment for bipolar disorders. Recent emerging evidence of its neuroprotective and neurogenic effects alludes to lithiums potential therapeutic use in stroke and neurodegenerative diseases. One intriguing clinical application is in the treatment of Alzheimers disease. Ongoing clinical trials are evaluating lithiums abilities to lower tau and beta-amyloid levels in cerebrospinal fluid in Alzheimers patients. Lithium reduces brain inositol levels by inhibiting the enzyme inositol monophosphatase. This suggests that inositol monophosphatase inhibition is a key mechanism of Lis therapeutic action and that design of new inositol monophosphatase inhibitors may be a practical strategy to create new compounds with Li-like therapeutic effects. Lithium reduces the severity of some behavioral complications of Alzheimers disease (AD). And there are growing indications that Li may be of benefit to the underlying pathology of AD, as well as an array of other common CNS disorders, including stroke, Parkinsons disease, and Huntingtons disease. Physiologically, it exists as an ion in the body. Despite these demonstrated and prospective therapeutic benefits, Lis mechanism of action remains elusive, and opinions differ regarding the most relevant molecular targets. Lithium inhibits several enzymes; significant among these are inositol monophosphatase (IMPase), glycogen synthase kinase-3 (GSK-3), and the proteasome. Lithium has a narrow therapeutic range, and several well characterised adverse effects limit the potential usefulness of higher doses. Acute ingestion in Li-naive patients is generally associated with only short-lived exposure to high concentrations, due to extensive distribution of Li throughout the total body water compartment. Conversely, chronic toxicity and acute-on-therapeutic ingestion are associated with prolonged exposure to higher tissue concentrations and, therefore, greater toxicity. Lithium toxicity may be life threatening, or result in persistent cognitive and neurological impairment. Therefore, enhanced Li clearance has been explored as a means of minimizing exposure to high tissue concentrations. Although haemodialysis is highly effective in removing circulating Li, serum concentrations often rebound so repeated or prolonged treatment may be required. Continuous arteriovenous haemodiafiltration and continuous venovenous haemodiafiltration increase Li clearance, albeit to a lesser extent than haemodialysis, and are more widely accessible. Lithium reduces brain inositol levels by inhibiting IMPase, suggesting that IMPases inhibition is a key mechanism of Lis therapeutic action and that design of new IMPase inhibitors may be a practical strategy to create new compounds with Li-like therapeutic effects. (PMID: 17688381, 17316163, 8110911, 17288494). N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AN - Lithium Same as: D08133

N-Deacetylcolchicine

C20H23NO5 (357.1576)

Deacetylcolchicine is a carbotricyclic compound, an alkaloid and a member of acetamides.N-Deacetylcolchicine has been reported in Apis cerana

3beta-Hydroxypregn-5-en-20-one sulfate

C21H32O5S (396.197)

3beta-Hydroxypregn-5-en-20-one sulfate is a metabolite of pregnenolone. Pregnenolone, also known as 3α,5β-tetrahydroprogesterone (3α,5β-THP), is an endogenous steroid hormone involved in the steroidogenesis of progestogens, mineralocorticoids, glucocorticoids, androgens, and estrogens, as well as the neuroactive steroids. As such it is a prohormone, though it also has biological effects of its own, behaving namely as a neuroactive steroid in its own right with potent anxiolytic effects. (Wikipedia) D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Pregnenolone monosulfate (3β-Hydroxy-5-pregnen-20-one monosulfate) is a powerful neurosteroid, the main precursor of various steroid hormones including steroid ketones. Pregnenolone monosulfate acts as a signaling-specific inhibitor of cannabinoid CB1 receptor, inhibits the effects of tetrahydrocannabinol (THC) that are mediated by the CB1 receptors. Pregnenolone monosulfate can protect the brain from cannabis intoxication[1][2]. Pregnenolone monosulfate is also a TRPM3 channel activator, and also can weakly activate TRPM1 channels[3]. Pregnenolone monosulfate (3β-Hydroxy-5-pregnen-20-one monosulfate) is a powerful neurosteroid, the main precursor of various steroid hormones including steroid ketones. Pregnenolone monosulfate acts as a signaling-specific inhibitor of cannabinoid CB1 receptor, inhibits the effects of tetrahydrocannabinol (THC) that are mediated by the CB1 receptors. Pregnenolone monosulfate can protect the brain from cannabis intoxication[1][2]. Pregnenolone monosulfate is also a TRPM3 channel activator, and also can weakly activate TRPM1 channels[3].

7a-Hydroxydehydroepiandrosterone

C19H28O3 (304.2038)

7a-Hydroxydehydroepiandrosterone is a major metabolite of dehydroepiandrosterone (DHEA), which is is 7alpha-hydroxylated by the cytochrome P450 7B1 (EC 1.14.13.100, 25-hydroxycholesterol 7alpha-hydroxylase, CYP7B1) in the human brain and liver microsomes. Exposure to the proinflammatory cytokines TNFalpha, IL-1alpha, IL-1beta, and IL-17 increases CYP7B activity in synovial tissue. Increased CYP7B activity leads to higher levels of the DHEA metabolite 7alpha-OH-DHEA in synovial fluid, which may contribute to the maintenance of the chronic inflammation observed in rheumatoid arthritis patients. The glucocorticoid dhydrocorticosterone inhibits the conversion of DHEA to 7a-Hydroxydehydroepiandrosterone. The total levels of 7a-Hydroxydehydroepiandrosterone are increased in serum of patients with Alzheimers disease. (PMID: 17467270, 15751070, 12667489, 9520908) [HMDB] 7a-Hydroxydehydroepiandrosterone is a major metabolite of dehydroepiandrosterone (DHEA), which is is 7alpha-hydroxylated by the cytochrome P450 7B1 (EC 1.14.13.100, 25-hydroxycholesterol 7alpha-hydroxylase, CYP7B1) in the human brain and liver microsomes. Exposure to the proinflammatory cytokines TNFalpha, IL-1alpha, IL-1beta, and IL-17 increases CYP7B activity in synovial tissue. Increased CYP7B activity leads to higher levels of the DHEA metabolite 7alpha-OH-DHEA in synovial fluid, which may contribute to the maintenance of the chronic inflammation observed in rheumatoid arthritis patients. The glucocorticoid dhydrocorticosterone inhibits the conversion of DHEA to 7a-Hydroxydehydroepiandrosterone. The total levels of 7a-Hydroxydehydroepiandrosterone are increased in serum of patients with Alzheimers disease. (PMID: 17467270, 15751070, 12667489, 9520908). D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

Melibiose

C12H22O11 (342.1162)

A glycosylglucose formed by an alpha-(1->6)-linkage between D-galactose and D-glucose. relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.051 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.050 COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS D-Melibiose is a disaccharide which is composed of one galactose and one glucose moiety in an alpha (1-6) glycosidic linkage. D-Melibiose is a disaccharide which is composed of one galactose and one glucose moiety in an alpha (1-6) glycosidic linkage. Isomaltose is composed of two glucose units and suitable as a non-cariogenic sucrose replacement and is favorable in products for diabetics and prediabetic dispositions. Isomaltose is composed of two glucose units and suitable as a non-cariogenic sucrose replacement and is favorable in products for diabetics and prediabetic dispositions.

Permethrin

C21H20Cl2O3 (390.0789)

P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03A - Ectoparasiticides, incl. scabicides > P03AC - Pyrethrines, incl. synthetic compounds D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D004791 - Enzyme Inhibitors D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 3074

N-Acetylglucosamine 6-sulfate

C8H15NO9S (301.0468)

N-acetylglucosamine 6-sulfate is a physiological intermediate during the degradation of keratan sulfate and it is usually hydrolyzed intralysosomally by N-acetylglucosamine-6-sulfate sulfatase. (PMID 3161730) [HMDB] N-acetylglucosamine 6-sulfate is a physiological intermediate during the degradation of keratan sulfate and it is usually hydrolyzed intralysosomally by N-acetylglucosamine-6-sulfate sulfatase. (PMID 3161730).

14R,15S-EpETrE

C20H32O3 (320.2351)

14R,15S-EpETrE is the dominant extracellular metabolite of epoxygenase products of arachidonic acid released from human luteinised granulosa cells. Epoxyeicosatrienoic acids (EpETrEs) have been reported recently having vasodilatory effects and a role of P-450-dependent arachidonic acid monooxygenase metabolites is suggested in vasoregulation. The physiological role of this compound has not been totally established, although in other tissues EpETrEs are mainly involved in hormone production and in the vascular and renal systems. Some studies have implicated epoxygenase metabolites of arachidonic acid in the control of steroidogenesis in luteinised granulosa cells. (PMID: 12749593, 12361727, 1650001) [HMDB] 14R,15S-EpETrE is the dominant extracellular metabolite of epoxygenase products of arachidonic acid released from human luteinised granulosa cells. Epoxyeicosatrienoic acids (EpETrEs) have been reported recently having vasodilatory effects and a role of P-450-dependent arachidonic acid monooxygenase metabolites is suggested in vasoregulation. The physiological role of this compound has not been totally established, although in other tissues EpETrEs are mainly involved in hormone production and in the vascular and renal systems. Some studies have implicated epoxygenase metabolites of arachidonic acid in the control of steroidogenesis in luteinised granulosa cells. (PMID: 12749593, 12361727, 1650001). D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

Octreotide

C49H66N10O10S2 (1018.4405)

Octreotide is only found in individuals that have used or taken this drug. It is the acetate salt of a cyclic octapeptide. It is a long-acting octapeptide with pharmacologic properties mimicking those of the natural hormone somatostatin.Octreotide binds to somatostatin receptors. These receptors are coupled via pertussis toxin sensitive G proteins which lead to inhibition of adenylyl cyclase. Octreotide binding to these receptors also stimulates phosphotyrosine phosphatase and activation of the Na(+)/H(+) exchanger via pertussis toxin insensitive G proteins. H - Systemic hormonal preparations, excl. sex hormones and insulins > H01 - Pituitary and hypothalamic hormones and analogues > H01C - Hypothalamic hormones > H01CB - Somatostatin and analogues D005765 - Gastrointestinal Agents D000970 - Antineoplastic Agents Octreotide (SMS 201-995) is a somatostatin receptor agonist and synthetic octapeptide endogenous somatostatin analogue. Octreotide (SMS 201-995) can bind to the somatostatin receptor and mainly subtypes 2, 3, and 5, increases Gi activity, and reduces intracellular cAMP production. Octreotide (SMS 201-995) has antitumor activity, mediates apoptosis and may also be used in disease studies in acromegaly[1][2].

Pregnenolone sulfate

C21H32O5S (396.197)

Pregnenolone sulfate is a sulfated version of the steroid hormone known as pregnenolone. Pregnenolone sulfate belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Pregnenolone sulfate is a neurosteroid found in the brain and central nervous system. Pregnenolone sulfate is a metabolite synthesized from pregnenolone via sulfation. It is known to have cognitive and memory-enhancing, antidepressant, anxiogenic, and proconvulsant effects (PMID: 21094889). As a neurosteroid, pregnenolone sulfate modulates a variety of ion channels, transporters, and enzymes. Interestingly, as a sulfated steroid, pregnenolone sulfate is not the final- or waste-product of pregnenolone being sulfated via a phase II metabolism reaction and renally excreted, as one would presume from pharmacology textbook knowledge. Pregnenolone sulfate is also the source and thereby the starting point for subsequent steroid synthesis pathways. Recently, pregnenolone sulfate has been shown to not only be a modulator of ion channels, but it is also an activating ion channel ligand (PMID: 24084011). Pregnenolone sulfate, a neurosteroid, is a metabolite of Pregnenolone. It is found in the brain and central nervous system. [HMDB] D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Pregnenolone monosulfate (3β-Hydroxy-5-pregnen-20-one monosulfate) is a powerful neurosteroid, the main precursor of various steroid hormones including steroid ketones. Pregnenolone monosulfate acts as a signaling-specific inhibitor of cannabinoid CB1 receptor, inhibits the effects of tetrahydrocannabinol (THC) that are mediated by the CB1 receptors. Pregnenolone monosulfate can protect the brain from cannabis intoxication[1][2]. Pregnenolone monosulfate is also a TRPM3 channel activator, and also can weakly activate TRPM1 channels[3]. Pregnenolone monosulfate (3β-Hydroxy-5-pregnen-20-one monosulfate) is a powerful neurosteroid, the main precursor of various steroid hormones including steroid ketones. Pregnenolone monosulfate acts as a signaling-specific inhibitor of cannabinoid CB1 receptor, inhibits the effects of tetrahydrocannabinol (THC) that are mediated by the CB1 receptors. Pregnenolone monosulfate can protect the brain from cannabis intoxication[1][2]. Pregnenolone monosulfate is also a TRPM3 channel activator, and also can weakly activate TRPM1 channels[3].

NeuNGc

C11H19NO10 (325.1009)

NeuNGc, also known as N-Glycolylneuraminic acid or Neu5GC, is classified as a member of the N-acylneuraminic acids. N-acylneuraminic acids are neuraminic acids carrying an N-acyl substituent. NeuNGc is considered to be soluble (in water) and acidic

Celestone

C22H29FO5 (392.1999)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D000893 - Anti-Inflammatory Agents

pyridine-3,4-diol

C5H5NO2 (111.032)

Creatinine

C4H7N3O (113.0589)

COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles. Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles.

1ST14177

C18H23NO5 (333.1576)

Seneciphylline is a white powder. (NTP, 1992) LSM-2853 is a citraconoyl group. Seneciphylline is a natural product found in Senecio bollei, Tussilago farfara, and other organisms with data available. Seneciphylline is a toxic pyrrolizidine alkaloid in Gynura japonica[1]. Seneciphylline significantly increases the activities of epoxide hydrase and glutathione-S-transferase but causes reduction of cytochrome P-450 and related monooxygenase activities[2].

N-Acetylneuraminic acid

C11H19NO9 (309.106)

An N-acylneuraminic acid where the N-acyl group is specified as acetyl. N-Acetylneuraminic acid with alpha configuration at the anomeric centre. N-Acetylneuraminic acid with beta configuration at the anomeric centre. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; SQVRNKJHWKZAKO-PFQGKNLYSA-N_STSL_0228_N-Acetylneuraminic acid_2000fmol_190114_S2_LC02MS02_081; 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. N-Acetylneuraminic acid is a sialic acid monosaccharide ubiquitous on cell membrane glycoproteins and glycolipids of mammalian cell ganglioglycerides, which plays a biological role in neurotransmission, leukocyte vasodilation, and viral or bacterial infection.

Axillarin

C17H14O8 (346.0689)

A dimethoxyflavone that is the 3,6-dimethyl ether derivative of quercetagetin. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4h-chromen-4-one, also known as 3,4,5,7-tetrahydroxy-3,6-dimethoxyflavone or 3,6-dimethoxyquercetagetin, is a member of the class of compounds known as 6-o-methylated flavonoids. 6-o-methylated flavonoids are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4h-chromen-4-one is considered to be a flavonoid lipid molecule. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4h-chromen-4-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4h-chromen-4-one can be found in german camomile, which makes 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4h-chromen-4-one a potential biomarker for the consumption of this food product.

N-Acetylhexosamine

C8H15NO6 (221.0899)

N-Acetyl-D-Glucosamine (N-Acetyl-2-amino-2-deoxy-D-glucose) is a monosaccharide derivative of glucose.

Renardin

C19H27NO6 (365.1838)

Senkirkine is a macrolide. Senkirkine is a natural product found in Tussilago farfara, Senecio gallicus, and other organisms with data available. See also: Petasites hybridus root (part of); Tussilago farfara flower (part of); Tussilago farfara leaf (part of).

methimazole

C4H6N2S (114.0252)

H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BB - Sulfur-containing imidazole derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent CONFIDENCE standard compound; INTERNAL_ID 1167

propylthiouracil

C7H10N2OS (170.0514)

H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BA - Thiouracils D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent D009676 - Noxae > D000963 - Antimetabolites CONFIDENCE standard compound; INTERNAL_ID 324; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2811; ORIGINAL_PRECURSOR_SCAN_NO 2809 CONFIDENCE standard compound; INTERNAL_ID 324; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2808; ORIGINAL_PRECURSOR_SCAN_NO 2807 CONFIDENCE standard compound; INTERNAL_ID 324; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2807; ORIGINAL_PRECURSOR_SCAN_NO 2805 CONFIDENCE standard compound; INTERNAL_ID 324; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2876; ORIGINAL_PRECURSOR_SCAN_NO 2874 INTERNAL_ID 324; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2811; ORIGINAL_PRECURSOR_SCAN_NO 2808 CONFIDENCE standard compound; INTERNAL_ID 324; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2811; ORIGINAL_PRECURSOR_SCAN_NO 2808 CONFIDENCE standard compound; INTERNAL_ID 2385 CONFIDENCE standard compound; INTERNAL_ID 1224 CONFIDENCE standard compound; INTERNAL_ID 1166 Propylthiouracil (6-n-Propylthiouracil), a thioamide antithyroid agent, is an orally active thyroperoxidase and type-1 deiodinase (DIO1) inhibitor. Propylthiouracil can be used for the Graves disease and hyperthyroidism research[1].

EDDP

C20H23N (277.183)

CONFIDENCE standard compound; INTERNAL_ID 1615

Ioxynil

C7H3I2NO (370.8304)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 87

3-Phenoxybenzylalcohol

C13H12O2 (200.0837)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 325

cyclophosphamide

C7H15Cl2N2O2P (260.0248)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AA - Nitrogen mustard analogues D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents > D019653 - Myeloablative Agonists D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents C308 - Immunotherapeutic Agent > C574 - Immunosuppressant D009676 - Noxae > D000477 - Alkylating Agents D009676 - Noxae > D009153 - Mutagens D018501 - Antirheumatic Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 2579

Mycophenolic acid

C17H20O6 (320.126)

A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. L - Antineoplastic and immunomodulating agents > L04 - Immunosuppressants > L04A - Immunosuppressants > L04AA - Selective immunosuppressants D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C471 - Enzyme Inhibitor > C2087 - Inosine Monophosphate Dehydrogenase Inhibitor C308 - Immunotherapeutic Agent > C574 - Immunosuppressant COVID info from COVID-19 Disease Map D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE isolated standard relative retention time with respect to 9-anthracene Carboxylic Acid is 1.096 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.098 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2808 Mycophenolic acid is a potent uncompetitive inosine monophosphate dehydrogenase (IMPDH) inhibitor with an EC50 of 0.24 μM.?Mycophenolic acid demonstrates antiviral effects against a wide range of RNA viruses including influenza. Mycophenolic acid is an immunosuppressive agent. Antiangiogenic and antitumor effects[1][2].

Propoxyphene

C22H29NO2 (339.2198)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AC - Diphenylpropylamine derivatives D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; EAWAG_UCHEM_ID 3344

Dicloxacillin

C19H17Cl2N3O5S (469.0266)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01C - Beta-lactam antibacterials, penicillins > J01CF - Beta-lactamase resistant penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D010406 - Penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic CONFIDENCE standard compound; EAWAG_UCHEM_ID 3665

alpha-Hydroxyisobutyric acid

C4H8O3 (104.0473)

A 2-hydroxy monocarboxylic acid that is isobutyric acid bearing a hydroxy substituent at position 2. It is a metabolite of methyl tertiary-butyl ether. Acquisition and generation of the data is financially supported in part by CREST/JST. 2-Hydroxyisobutyric acid is an endogenous metabolite.

prednisolone

C21H28O5 (360.1937)

A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07E - Intestinal antiinflammatory agents > A07EA - Corticosteroids acting locally H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AB - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01C - Antiinflammatory agents and antiinfectives in combination > S01CB - Corticosteroids/antiinfectives/mydriatics in combination A glucocorticoid that is prednisone in which the oxo group at position 11 has been reduced to the corresponding beta-hydroxy group. It is a drug metabolite of prednisone. D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07X - Corticosteroids, other combinations > D07XA - Corticosteroids, weak, other combinations A - Alimentary tract and metabolism > A01 - Stomatological preparations > A01A - Stomatological preparations > A01AC - Corticosteroids for local oral treatment C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AA - Corticosteroids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AA - Corticosteroids, weak (group i) R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids S - Sensory organs > S03 - Ophthalmological and otological preparations > S03B - Corticosteroids > S03BA - Corticosteroids D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BA - Corticosteroids, plain C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid S - Sensory organs > S02 - Otologicals > S02B - Corticosteroids > S02BA - Corticosteroids COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000893 - Anti-Inflammatory Agents D000970 - Antineoplastic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Prednisolone is a potent, orally active corticosteroid and a glucocorticoid. Prednisolone possesses about four times the anti-inflammatory activity of hydrocortisone while causing less salt and water retention. Prednisolone can be used for ocular, anti-inflammatory research[1][2].

Prednisone

C21H26O5 (358.178)

A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07E - Intestinal antiinflammatory agents > A07EA - Corticosteroids acting locally H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AB - Glucocorticoids D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000893 - Anti-Inflammatory Agents D000970 - Antineoplastic Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 2196 CONFIDENCE standard compound; INTERNAL_ID 8744

DL-Leucine

C6H13NO2 (131.0946)

relative retention time with respect to 9-anthracene Carboxylic Acid is 0.062 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.057 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.055

busulfan

C6H14O6S2 (246.0232)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AB - Alkyl sulfonates C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents > D019653 - Myeloablative Agonists D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D009676 - Noxae > D000477 - Alkylating Agents

Hydrocortisone hemisuccinate

C25H34O8 (462.2254)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000893 - Anti-Inflammatory Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

leflunomide

C12H9F3N2O2 (270.0616)

L - Antineoplastic and immunomodulating agents > L04 - Immunosuppressants > L04A - Immunosuppressants > L04AA - Selective immunosuppressants C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor > C1971 - Angiogenesis Activator Inhibitor C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C471 - Enzyme Inhibitor > C2169 - Dihydroorotate Dehydrogenase Inhibitor D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

azathioprine

C9H7N7O2S (277.0382)

L - Antineoplastic and immunomodulating agents > L04 - Immunosuppressants > L04A - Immunosuppressants C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents C308 - Immunotherapeutic Agent > C574 - Immunosuppressant D009676 - Noxae > D000963 - Antimetabolites D000970 - Antineoplastic Agents D018501 - Antirheumatic Agents CONFIDENCE standard compound; INTERNAL_ID 1262; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2581; ORIGINAL_PRECURSOR_SCAN_NO 2579 CONFIDENCE standard compound; INTERNAL_ID 1262; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2599; ORIGINAL_PRECURSOR_SCAN_NO 2597 CONFIDENCE standard compound; INTERNAL_ID 1262; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2587; ORIGINAL_PRECURSOR_SCAN_NO 2585 CONFIDENCE standard compound; INTERNAL_ID 1262; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2583; ORIGINAL_PRECURSOR_SCAN_NO 2581 CONFIDENCE standard compound; INTERNAL_ID 1262; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2606; ORIGINAL_PRECURSOR_SCAN_NO 2603 CONFIDENCE standard compound; INTERNAL_ID 1262; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2606; ORIGINAL_PRECURSOR_SCAN_NO 2604 CONFIDENCE standard compound; INTERNAL_ID 1262; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5597; ORIGINAL_PRECURSOR_SCAN_NO 5595 CONFIDENCE standard compound; INTERNAL_ID 1262; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5599; ORIGINAL_PRECURSOR_SCAN_NO 5597 CONFIDENCE standard compound; INTERNAL_ID 1262; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5624; ORIGINAL_PRECURSOR_SCAN_NO 5622 CONFIDENCE standard compound; INTERNAL_ID 1262; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5605; ORIGINAL_PRECURSOR_SCAN_NO 5603 CONFIDENCE standard compound; INTERNAL_ID 1262; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5625; ORIGINAL_PRECURSOR_SCAN_NO 5623 CONFIDENCE standard compound; INTERNAL_ID 1262; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5634; ORIGINAL_PRECURSOR_SCAN_NO 5633 CONFIDENCE standard compound; INTERNAL_ID 8328 Azathioprine (BW 57-322) is an orally active immunosuppressive agent. Azathioprine can be converted in vivo to the active metabolite 6-mercaptopurine (6-MP). Azathioprine has myelosuppressive effects and induces apoptosis[1][3].

Carbimazole

C7H10N2O2S (186.0463)

H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BB - Sulfur-containing imidazole derivatives D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent CONFIDENCE standard compound; INTERNAL_ID 719; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6042; ORIGINAL_PRECURSOR_SCAN_NO 6040 CONFIDENCE standard compound; INTERNAL_ID 719; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6076; ORIGINAL_PRECURSOR_SCAN_NO 6074 CONFIDENCE standard compound; INTERNAL_ID 719; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6075; ORIGINAL_PRECURSOR_SCAN_NO 6072 CONFIDENCE standard compound; INTERNAL_ID 719; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6087; ORIGINAL_PRECURSOR_SCAN_NO 6085 CONFIDENCE standard compound; INTERNAL_ID 719; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6102; ORIGINAL_PRECURSOR_SCAN_NO 6100

Tacrolimus

C44H69NO12 (803.482)

Tacrolimus (anhydrous) is a macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has a role as an immunosuppressive agent and a bacterial metabolite. Tacrolimus (also FK-506 or Fujimycin) is an immunosuppressive drug whose main use is after organ transplant to reduce the activity of the patients immune system and so the risk of organ rejection. It is also used in a topical preparation in the treatment of severe atopic dermatitis, severe refractory uveitis after bone marrow transplants, and the skin condition vitiligo. It was discovered in 1984 from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. Tacrolimus is chemically known as a macrolide. It reduces peptidyl-prolyl isomerase activity by binding to the immunophilin FKBP-12 (FK506 binding protein) creating a new complex. This FKBP12-FK506 complex inhibits calcineurin which inhibits T-lymphocyte signal transduction and IL-2 transcription. Tacrolimus anhydrous is a Calcineurin Inhibitor Immunosuppressant. The mechanism of action of tacrolimus anhydrous is as a Calcineurin Inhibitor. Tacrolimus is a calcineurin inhibitor and potent immunosuppressive agent used largely as a means of prophylaxis against cellular rejection after transplantation. Tacrolimus therapy can be associated with mild serum enzyme elevations, and it has been linked to rare instances of clinically apparent cholestatic liver injury. Tacrolimus is a natural product found in Streptomyces clavuligerus, Streptomyces hygroscopicus, and other organisms with data available. Tacrolimus is a macrolide isolated from Streptomyces tsukubaensis. Tacrolimus binds to the FKBP-12 protein and forms a complex with calcium-dependent proteins, thereby inhibiting calcineurin phosphatase activity and resulting in decreased cytokine production. This agent exhibits potent immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation. Tacrolimus possesses similar immunosuppressive properties to cyclosporine, but is more potent. Tacrolimus Anhydrous is anhydrous from of tacrolimus, a macrolide isolated from Streptomyces tsukubaensis. Tacrolimus binds to the FKBP-12 protein and forms a complex with calcium-dependent proteins, thereby inhibiting calcineurin phosphatase activity and resulting in decreased cytokine production. This agent exhibits potent immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation. Tacrolimus possesses similar immunosuppressive properties to cyclosporine, but is more potent. A macrolide isolated from the culture broth of a strain of Streptomyces tsukubaensis that has strong immunosuppressive activity in vivo and prevents the activation of T-lymphocytes in response to antigenic or mitogenic stimulation in vitro. A macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. D - Dermatologicals > D11 - Other dermatological preparations > D11A - Other dermatological preparations > D11AH - Agents for dermatitis, excluding corticosteroids L - Antineoplastic and immunomodulating agents > L04 - Immunosuppressants > L04A - Immunosuppressants > L04AD - Calcineurin inhibitors C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C146638 - Calcineurin Inhibitor D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents > D016559 - Tacrolimus COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D004791 - Enzyme Inhibitors > D065095 - Calcineurin Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Creatinine

C4H7N3O (113.0589)

A lactam obtained by formal cyclocondensation of creatine. It is a metabolite of creatine. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; DDRJAANPRJIHGJ-UHFFFAOYSA-N_STSL_0026_Creatinine_2000fmol_180410_S2_LC02_MS02_34; 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. Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles. Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles.

Selenomethionine

C5H11NO2Se (196.9955)

A selenoamino acid that is the selenium analogue of methionine. C26170 - Protective Agent > C275 - Antioxidant Selenomethionine, also known as (2s)-2-amino-4-(methylseleno)butanoate or 2-amino-4-(methylselenyl)butyric acid, is a member of the class of compounds known as alpha amino acids. Alpha amino acids are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Selenomethionine is soluble (in water) and a moderately acidic compound (based on its pKa). Selenomethionine can be found in a number of food items such as shiitake, canada blueberry, sesbania flower, and spearmint, which makes selenomethionine a potential biomarker for the consumption of these food products. Selenomethionine can be found primarily in blood and urine, as well as throughout most human tissues. Selenomethionine exists in all eukaryotes, ranging from yeast to humans. In humans, selenomethionine is involved in the selenoamino acid metabolism. Moreover, selenomethionine is found to be associated with prostate cancer. Selenomethionine is a naturally occurring amino acid. The L-selenomethionine enantiomer is the main form of selenium found in Brazil nuts, cereal grains, soybeans, and grassland legumes, while Se-methylselenocysteine, or its γ-glutamyl derivative, is the major form of selenium found in Astragalus, Allium, and Brassica species. In vivo, selenomethionine is randomly incorporated instead of methionine. Selenomethionine is readily oxidized . L-SelenoMethionine, an L-isomer of Selenomethionine, is a major natural food-form of selenium. L-SelenoMethionin is a cancer chemopreventive agent that can reduce cancer incidence by dietary supplementation and induce apoptosis of cancer cells. L-SelenoMethionine also can increase expression of glutathione peroxidase[1][2][3]. Selenomethionine is a naturally occurring amino acid containing selenium and is a common natural food source.

N-acetylputrescine

C6H14N2O (130.1106)

An N-monoacetylalkane-alpha,omega-diamine that is the N-monoacetyl derivative of putrescine.

N-Acetyl-D-glucosamine

C8H15NO6 (221.0899)

The D isomer of N-acetylglucosamine. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; OVRNDRQMDRJTHS-RTRLPJTCSA-N_STSL_0234_N-Acetyl-D-glucosamine_1000fmol_190403_S2_LC02MS02_033; 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. N-Acetyl-D-Glucosamine (N-Acetyl-2-amino-2-deoxy-D-glucose) is a monosaccharide derivative of glucose.

3,5-Dibromo-L-tyrosine

C9H9Br2NO3 (336.8949)

H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations A bromoamino acid that is L-tyrosine carrying bromo- substituents at positions C-3 and C-5 of the benzyl group.

DIETHYL PHTHALATE

C12H14O4 (222.0892)

Same as: D03804 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4163; ORIGINAL_PRECURSOR_SCAN_NO 4159 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4172; ORIGINAL_PRECURSOR_SCAN_NO 4171 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4139; ORIGINAL_PRECURSOR_SCAN_NO 4136 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4166; ORIGINAL_PRECURSOR_SCAN_NO 4161 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3826; ORIGINAL_PRECURSOR_SCAN_NO 3822 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4186; ORIGINAL_PRECURSOR_SCAN_NO 4185 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8711; ORIGINAL_PRECURSOR_SCAN_NO 8708 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8697; ORIGINAL_PRECURSOR_SCAN_NO 8692 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8731; ORIGINAL_PRECURSOR_SCAN_NO 8728 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8759; ORIGINAL_PRECURSOR_SCAN_NO 8755 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8651; ORIGINAL_PRECURSOR_SCAN_NO 8648 CONFIDENCE standard compound; INTERNAL_ID 1014; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8671; ORIGINAL_PRECURSOR_SCAN_NO 8667 CONFIDENCE standard compound; INTERNAL_ID 8353

ISOPROTURON

C12H18N2O (206.1419)

D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

Dehydroepiandrosterone sulfate

C19H28O5S (368.1657)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones A steroid sulfate that is the 3-sulfooxy derivative of dehydroepiandrosterone.

Prostaglandin B2

C20H30O4 (334.2144)

liothyronine

C15H12I3NO4 (650.7901)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1553 - Thyroid Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Liothyronine is an active form of thyroid hormone. Liothyronine is a potent thyroid hormone receptors TRα and TRβ agonist with Kis of 2.33 nM for hTRα and hTRβ, respectively[1][2][3].

phenylethanolamine

C8H11NO (137.0841)

The simplest member of the class of phenylethanolamines that is 2-aminoethanol bearing a phenyl substituent at the 1-position. The parent of the phenylethanolamine class. 2-Amino-1-phenylethanol is an analogue of noradrenaline.

N-acetyllactosamine

C14H25NO11 (383.1428)

A beta-D-galactopyranosyl-(1->4)-N-acetyl-D-glucosamine having beta-configuration at the reducing end anomeric centre. N-Acetyllactosamine (LacNAc), a nitrogen-containing disaccharide, is an important component of various oligosaccharides such as glycoproteins and sialyl Lewis X. N-Acetyllactosamine can be used as the starting material for the synthesis of various oligosaccharides. N-Acetyllactosamine has prebiotic effects[1][2].

1-Acetylimidazole

C5H6N2O (110.048)

amiodarone

C25H29I2NO3 (645.0237)

C - Cardiovascular system > C01 - Cardiac therapy > C01B - Antiarrhythmics, class i and iii > C01BD - Antiarrhythmics, class iii D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065609 - Cytochrome P-450 CYP1A2 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065688 - Cytochrome P-450 CYP2C9 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065690 - Cytochrome P-450 CYP2D6 Inhibitors D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065692 - Cytochrome P-450 CYP3A Inhibitors C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Biuret

C2H5N3O2 (103.0382)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents

Cortodoxone

C21H30O4 (346.2144)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Cortodoxone is a glucocorticoid that can be oxidized to cortisone (Hydrocortisone).

Fluphenazine (oxide)

C22H26F3N3OS (437.1749)

N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AB - Phenothiazines with piperazine structure D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent

mesoridazine

C21H26N2OS2 (386.1486)

N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AC - Phenothiazines with piperidine structure D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C66883 - Dopamine Antagonist C78272 - Agent Affecting Nervous System > C29710 - Antipsychotic Agent

N8-Acetylspermidine

C9H21N3O (187.1685)

3,4-DICHLOROANILINE

C6H5Cl2N (160.9799)

CONFIDENCE standard compound; INTERNAL_ID 4004

Diethylphthalate

C12H14O4 (222.0892)

CONFIDENCE standard compound; INTERNAL_ID 200

acebutolol

C18H28N2O4 (336.2049)

C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AB - Beta blocking agents, selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents

trimeprazine

C18H22N2S (298.1504)

R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AD - Phenothiazine derivatives C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic D003879 - Dermatologic Agents > D000982 - Antipruritics

Perfluorooctanesulfonic acid

C8HF17O3S (499.9375)

Perfluorooctanesulfonic acid or perfluorooctane sulfonate (PFOS), is a man-made fluorosurfactant and global pollutant. PFOS was the key ingredient in Scotchgard, a fabric protector made by 3M, and numerous stain repellents. It was added to Annex B of the Stockholm Convention on Persistent Organic Pollutants in May 2009. PFOS can form from the degradation of precursors in addition to industrial production. The PFOS levels that have been detected in wildlife are considered high enough to affect health parameters, and recently higher serum levels of PFOS were found to be associated with increased risk of chronic kidney disease in the general US population, consistent with earlier animal studies. This association was independent of confounders such as age, sex, race/ethnicity, body mass index, diabetes, hypertension, and serum cholesterol level. Perfluorooctanesulfonic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=1763-23-1 (retrieved 2024-09-27) (CAS RN: 1763-23-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Protirelin

C16H22N6O4 (362.1702)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C76367 - Thyrotropin-Releasing Hormone Analogue V - Various > V04 - Diagnostic agents > V04C - Other diagnostic agents > V04CJ - Tests for thyreoidea function A tripeptide composed of L-pyroglutamyl, L-histidyl and L-prolinamide residues joined in sequence. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Protirelin is a highly conserved neuropeptide that exerts the hormonal control of thyroid-stimulating hormone (TSH) levels as well as neuromodulatory functions.

phenothrin

C23H26O3 (350.1882)

P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03A - Ectoparasiticides, incl. scabicides > P03AC - Pyrethrines, incl. synthetic compounds D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D016573 - Agrochemicals CONFIDENCE standard compound; INTERNAL_ID 672; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5809; ORIGINAL_PRECURSOR_SCAN_NO 5806 CONFIDENCE standard compound; INTERNAL_ID 672; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5831; ORIGINAL_PRECURSOR_SCAN_NO 5829 CONFIDENCE standard compound; INTERNAL_ID 672; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5837; ORIGINAL_PRECURSOR_SCAN_NO 5834 CONFIDENCE standard compound; INTERNAL_ID 672; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5839; ORIGINAL_PRECURSOR_SCAN_NO 5837 CONFIDENCE standard compound; INTERNAL_ID 672; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10868; ORIGINAL_PRECURSOR_SCAN_NO 10863 CONFIDENCE standard compound; INTERNAL_ID 672; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10984; ORIGINAL_PRECURSOR_SCAN_NO 10980

pregnenolone sulfate

C21H32O5S (396.197)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Pregnenolone monosulfate (3β-Hydroxy-5-pregnen-20-one monosulfate) is a powerful neurosteroid, the main precursor of various steroid hormones including steroid ketones. Pregnenolone monosulfate acts as a signaling-specific inhibitor of cannabinoid CB1 receptor, inhibits the effects of tetrahydrocannabinol (THC) that are mediated by the CB1 receptors. Pregnenolone monosulfate can protect the brain from cannabis intoxication[1][2]. Pregnenolone monosulfate is also a TRPM3 channel activator, and also can weakly activate TRPM1 channels[3]. Pregnenolone monosulfate (3β-Hydroxy-5-pregnen-20-one monosulfate) is a powerful neurosteroid, the main precursor of various steroid hormones including steroid ketones. Pregnenolone monosulfate acts as a signaling-specific inhibitor of cannabinoid CB1 receptor, inhibits the effects of tetrahydrocannabinol (THC) that are mediated by the CB1 receptors. Pregnenolone monosulfate can protect the brain from cannabis intoxication[1][2]. Pregnenolone monosulfate is also a TRPM3 channel activator, and also can weakly activate TRPM1 channels[3].

Guanosine diphosphate mannose

C16H25N5O16P2 (605.0772)

THIOUREA

CH4N2S (76.0095)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents

3,3,5-triiodothyronine

C15H12I3NO4 (650.7901)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

N-Glycolylneuraminic acid

C11H19NO10 (325.1009)

Estrone glucuronide

C24H30O8 (446.1941)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones The 3-beta-D-glucuronide of estrone.

carob galactomannan

C18H32O16 (504.169)

FA 20:5;O

C20H30O3 (318.2195)

A 17(18)-EpETE in which the epoxy group has (17R,18S)-configuration. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

FA 20:3;O2

C20H34O4 (338.2457)

PROSTAGLANDIN A2

C20H30O4 (334.2144)

8,9-DHET

C20H34O4 (338.2457)

Lithium

Li (7.016)

Same as: D08133 N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AN - Lithium

2-NAPHTHOL

C10H8O (144.0575)

C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent A naphthol carrying a hydroxy group at position 2. 2-Naphthol is a metabolite of naphthalene, catalyzed by cytochrome P450 (CYP) isozymes (CYP 1A1, CYP 1A2, CYP 2A1, CYP 2E1 and CYP 2F2).

Amitrole

C2H4N4 (84.0436)

D004791 - Enzyme Inhibitors

resmethrin

C22H26O3 (338.1882)

D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D016573 - Agrochemicals

PENDIMETHALIN

C13H19N3O4 (281.1375)

D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

8-Anilino-1-naphthalenesulfonic acid

C16H13NO3S (299.0616)

Estradiol dipropionate

C24H32O4 (384.23)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

Elaol

C16H22O4 (278.1518)

P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents D010968 - Plasticizers

Anozol

C12H14O4 (222.0892)

Guajol

C7H8O2 (124.0524)

R - Respiratory system > R05 - Cough and cold preparations > R05C - Expectorants, excl. combinations with cough suppressants > R05CA - Expectorants C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent C78273 - Agent Affecting Respiratory System > C29767 - Expectorant Guaiacol, a phenolic compound, inhibits LPS-stimulated COX-2 expression and NF-κB activation[1]. Anti-inflammatory activity[1]. Guaiacol, a phenolic compound, inhibits LPS-stimulated COX-2 expression and NF-κB activation[1]. Anti-inflammatory activity[1].

Krebiozen

C4H7N3O (113.0589)

COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles. Creatinine (NSC13123) is a breakdown product of creatine phosphate in muscles.

Galactomannan

C18H32O16 (504.169)

COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

FR-0229

C20H30O4 (334.2144)

CHEBI:42717

C6H10O7 (194.0427)

Levothyroxine

C15H11I4NO4 (776.6867)

H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03A - Thyroid preparations > H03AA - Thyroid hormones D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1553 - Thyroid Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS The thyronamines function via some unknown mechanism to inhibit neuronal activity; this plays an important role in the hibernation cycles of mammals. One effect of administering the thyronamines is a severe drop in body temperature.; Iodide is actively absorbed from the bloodstream and concentrated in the thyroid follicles. (If there is a deficiency of dietary iodine, the thyroid enlarges in an attempt to trap more iodine, resulting in goitre.) Via a reaction with the enzyme thyroperoxidase, iodine is covalently bound to tyrosine residues in the thyroglobulin molecules, forming monoiodotyrosine (MIT) and diiodotyrosine (DIT). Linking two moieties of DIT produces thyroxine. Combining one particle of MIT and one particle of DIT produces triiodothyronine.; Both T3 and T4 are used to treat thyroid hormone deficiency (hypothyroidism). They are both absorbed well by the gut, so can be given orally. Levothyroxine, the most commonly used synthetic thyroxine form, is a stereoisomer of physiological thyroxine, which is metabolized more slowly and hence usually only needs once-daily administration. Natural desiccated thyroid hormones, which are derived from pig thyroid glands, are a "natural" hypothyroid treatment containing 20\\\% T3 and traces of T2, T1 and calcitonin.; this plays an important role in the hibernation cycles of mammals. One effect of administering the thyronamines is a severe drop in body temperature.; The major hormone derived from the thyroid gland. Thyroxine is synthesized via the iodination of tyrosines (monoiodotyrosine) and the coupling of iodotyrosines (diiodotyrosine) in the thyroglobulin. Thyroxine is released from thyroglobulin by proteolysis and secreted into the blood. Thyroxine is peripherally deiodinated to form triiodothyronine which exerts a broad spectrum of stimulatory effects on cell metabolism.; The thyronamines function via some unknown mechanism to inhibit neuronal activity [HMDB] L-Thyroxine (Levothyroxine; T4) is a synthetic hormone for the research of hypothyroidism. DIO enzymes convert biologically active thyroid hormone (Triiodothyronine,T3) from L-Thyroxine (T4)[1].

N-Deacetylcolchicine

C20H23NO5 (357.1576)

Iodine

I2 (253.809)

D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AG - Iodine products D018977 - Micronutrients > D014131 - Trace Elements D000890 - Anti-Infective Agents

mercaptoethanol

C2H6OS (78.0139)

ganciclovir

C9H13N5O4 (255.0967)

An oxopurine that is guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AB - Nucleosides and nucleotides excl. reverse transcriptase inhibitors S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives > S01AD - Antivirals D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C471 - Enzyme Inhibitor > C29575 - DNA Polymerase Inhibitor C254 - Anti-Infective Agent > C281 - Antiviral Agent Ganciclovir (BW 759), a nucleoside analogue, is an orally active antiviral agent with activity against CMV. Ganciclovir also has activity in vitro against members of the herpes group and some other DNA viruses. Ganciclovir inhibits the in vitro replication of human herpes viruses (HSV 1 and 2, CMV) and adenovirus serotypes 1, 2, 4, 6, 8, 10, 19, 22 and 28. Ganciclovir has an IC50 of 5.2 μM for feline herpesvirus type-1 (FHV-1) and can diffuse into the brain[1][2][3].

thiouracil

C4H4N2OS (128.0044)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents A nucleobase analogue that is uracil in which the oxo group at C-2 is replaced by a thioxo group. C471 - Enzyme Inhibitor > C29574 - Nitric Oxide Synthase Inhibitor D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents 2-Thiouracil (Thiouracil) is an antithyroid compound. 2-Thiouracil can function as a highly specific melanoma seeker. 2-Thiouracil is a selective inhibitor of neuronal nitric oxide synthase (nNOS) with a Ki of 20 μM[1][2].

Potassium iodide

IK (165.8682)

R - Respiratory system > R05 - Cough and cold preparations > R05C - Expectorants, excl. combinations with cough suppressants > R05CA - Expectorants V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AB - Antidotes C26170 - Protective Agent > C797 - Radioprotective Agent S - Sensory organs > S01 - Ophthalmologicals

melphalan

C13H18Cl2N2O2 (304.0745)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AA - Nitrogen mustard analogues A phenylalanine derivative comprising L-phenylalanine having [bis(2-chloroethyl)amino group at the 4-position on the phenyl ring. D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000970 - Antineoplastic Agents > D019653 - Myeloablative Agonists D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D009676 - Noxae > D000477 - Alkylating Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

SULFANILIC ACID

C6H7NO3S (173.0147)

An aminobenzenesulfonic acid that is aniline sulfonated at the para-position.

Methylbenzylalcohol

C8H10O (122.0732)

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

p,p-DDE

C14H8Cl4 (315.938)

D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

Selenium

Se (79.9165)

D020011 - Protective Agents > D000975 - Antioxidants D018977 - Micronutrients > D014131 - Trace Elements

ethionamide

C8H10N2S (166.0565)

J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04A - Drugs for treatment of tuberculosis > J04AD - Thiocarbamide derivatives D000963 - Antimetabolites > D000960 - Hypolipidemic Agents > D054872 - Fatty Acid Synthesis Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C254 - Anti-Infective Agent > C52588 - Antibacterial Agent > C280 - Antitubercular Agent D057847 - Lipid Regulating Agents > D000960 - Hypolipidemic Agents D009676 - Noxae > D000963 - Antimetabolites Ethionamide (2-ethylthioisonicotinamide) is a second-line anti-tuberculosis antibiotic.

2,5-dichlorophenol

C6H4Cl2O (161.9639)

A dichlorophenol with the chloro substituents at positions 2 and 5.

thiotepa

C6H12N3PS (189.049)

L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AC - Ethylene imines C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents > D019653 - Myeloablative Agonists D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D009676 - Noxae > D000477 - Alkylating Agents

methylthiouracil

C5H6N2OS (142.0201)

H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations > H03BA - Thiouracils D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D013956 - Antithyroid Agents C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C885 - Antithyroid Agent Methylthiouracil is an antithyroid agent. Methylthiouracil suppresses the production TNF-α and IL-6, and the activation of NF-κB and ERK1/2. Methylthiouracil is an antithyroid agent. Methylthiouracil suppresses the production TNF-α and IL-6, and the activation of NF-κB and ERK1/2.

glutethimide

C13H15NO2 (217.1103)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CE - Piperidinedione derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic

trihexyphenidyl

C20H31NO (301.2406)

D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents N - Nervous system > N04 - Anti-parkinson drugs > N04A - Anticholinergic agents > N04AA - Tertiary amines C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists C78272 - Agent Affecting Nervous System > C38149 - Antiparkinsonian Agent

Succimer

C4H6O4S2 (181.9708)

D064449 - Sequestering Agents > D002614 - Chelating Agents D020011 - Protective Agents > D000931 - Antidotes

foscarnet

CH3O5P (125.9718)

J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AD - Phosphonic acid derivatives C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97453 - Non-nucleoside Reverse Transcriptase Inhibitor D000890 - Anti-Infective Agents > D000998 - Antiviral Agents > D018894 - Reverse Transcriptase Inhibitors D004791 - Enzyme Inhibitors > D019384 - Nucleic Acid Synthesis Inhibitors C254 - Anti-Infective Agent > C281 - Antiviral Agent

tetrahydrozoline

C13H16N2 (200.1313)

R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AB - Sympathomimetics, combinations excl. corticosteroids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AA - Sympathomimetics, plain S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics > S01GA - Sympathomimetics used as decongestants D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D019999 - Pharmaceutical Solutions > D009883 - Ophthalmic Solutions D019141 - Respiratory System Agents > D014663 - Nasal Decongestants D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents Tetrahydrozoline (Tetryzoline), a derivative of imidazoline, is an α-adrenergic agonist that causes vasoconstriction. Tetrahydrozoline is widely used for the research of nasal congestion and conjunctival congestion[1][2].

Cogentin

C21H25NO (307.1936)

N - Nervous system > N04 - Anti-parkinson drugs > N04A - Anticholinergic agents > N04AC - Ethers of tropine or tropine derivatives D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018765 - Dopamine Uptake Inhibitors D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents D049990 - Membrane Transport Modulators

NITROUS ACID

HNO2 (47.0007)

Mycophenolate Mofetil

C23H31NO7 (433.21)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C471 - Enzyme Inhibitor > C2087 - Inosine Monophosphate Dehydrogenase Inhibitor C308 - Immunotherapeutic Agent > C574 - Immunosuppressant D000970 - Antineoplastic Agents D004791 - Enzyme Inhibitors

9-fluorenol

C13H10O (182.0732)

A member of the class of hydroxyfluorenes that is 9H-fluorene substituted by a hydroxy group at position 9 (the non-aromatic carbon). 9-Fluorenol (9-Hydroxyfluorene; compound 3) is a dopamine (DAT) inhibitor with IC50 value of 9 μM. 9-Fluorenol is a major metabolite of compound developed as a wake promoting agent. 9-Fluorenol shows wake promotion activity in vivo[1].

3,5-Diiodo-L-tyrosine

C9H9I2NO3 (432.8672)

A diiodotyrosine that is L-tyrosine carrying iodo-substituents at positions C-3 and C-5 of the benzyl group. It is an intermediate in the thyroid hormone synthesis. H - Systemic hormonal preparations, excl. sex hormones and insulins > H03 - Thyroid therapy > H03B - Antithyroid preparations D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

(3-Phenoxyphenyl)methanol

C13H12O2 (200.0837)

A member of the class of benzyl alcohols that is benzyl alcohol bearing a phenoxy substituent at C-3. It is a metbaolite of the insecticide permethrin.

Halofantrine

C26H30Cl2F3NO (499.1656)

P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent

Levacetylmethadol

C23H31NO2 (353.2355)

N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BC - Drugs used in opioid dependence D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics

Edrophonium

C10H16NO+ (166.1232)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D020011 - Protective Agents > D000931 - Antidotes V - Various > V04 - Diagnostic agents D004791 - Enzyme Inhibitors

3-Iodo-L-tyrosine

C9H10INO3 (306.9705)

The monoiodotyrosine that is L-tyrosine carrying an iodo-substituent at position C-3 of the benzyl group. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones H-Tyr(3-I)-OH is a potent and effective tyrosine hydroxylase inhibitor. H-Tyr(3-I)-OH is an intermediate in the production of thyroid hormones and has a role as a human or mouse metabolite[1][2].

Methyl β-D-galactopyranoside

C7H14O6 (194.079)

Methyl β-D-Galactopyranoside is an endogenous metabolite.

N1-Acetylspermidine

C9H21N3O (187.1685)

15-Oxo-ETE

C20H30O3 (318.2195)

An oxoicosatetraenoic acid having (5Z,8Z,11Z,13E) double bond stereochemistry, and an oxo group in position 15.

iodide

I- (126.9045)

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

N-Acetylglucosaminylasparagine

C12H21N3O8 (335.1329)

An N(4)-glycosyl-L-asparagine having (beta-N-acetyl-D-glucosaminyl as the glycosyl component.

2Deoxy-thymidine-5-diphospho-alpha-D-glucose

C16H26N2O16P2 (564.0758)

H-Tyr-OMe

C10H13NO3 (195.0895)

H-Tyr-OMe, an amino acid, is an endogenous metabolite[1].

7alpha-Hydroxydehydroepiandrosterone

C19H28O3 (304.2038)

An androstanoid that is dehydroepiandrosterone carrying an additional hydroxy substituent at the 7alpha-position. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

N-Acetylglucosamine-1-phosphate

C8H16NO9P (301.0563)

A N-acetyl-D-glucosamine 1-phosphate that is 2-deoxy-D-glucopyranose 1-(dihydrogen phosphate) substituted by an acetamido group at position 2. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

dehydroalanine

C3H5NO2 (87.032)

Galbeta1,3GlcNAc

C14H25NO11 (383.1428)

An amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine.

Azactam

C13H17N5O8S2 (435.0519)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

beta-Alanyl-L-lysine

C9H19N3O3 (217.1426)

Cyfluthrin

C22H18Cl2FNO3 (433.0648)

P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents > P03BA - Pyrethrines D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D016573 - Agrochemicals Same as: D07761

Bromoform

CHBr3 (249.7628)

D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D013723 - Teratogens

O-PHENYLENEDIAMINE

C6H8N2 (108.0687)

Metoxuran

C10H13ClN2O2 (228.0666)

Anatabine

C10H12N2 (160.1)

alpha-D-Glucopyranuronic acid

C6H10O7 (194.0427)

HEXACHLOROBENZENE

C6Cl6 (281.8131)

D016573 - Agrochemicals D010575 - Pesticides

heptachlor

C10H5Cl7 (369.8211)

D004785 - Environmental Pollutants > D012989 - Soil Pollutants D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

phosalone

C12H15ClNO4PS2 (366.9869)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

Ethlenethiourea

C3H6N2S (102.0252)

Benzo[k]fluoranthene

C20H12 (252.0939)

DIHEXYL PHTHALATE

C20H30O4 (334.2144)

BROMODICHLOROMETHANE

CHBrCl2 (161.8639)

D009676 - Noxae > D002273 - Carcinogens

DIBROMOCHLOROMETHANE

CHBr2Cl (205.8133)

Fluvalinate

C26H22ClF3N2O3 (502.1271)

D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins D016573 - Agrochemicals

PCB-153

C12H4Cl6 (357.8444)

D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls

1-HYDROXYPYRENE

C16H10O (218.0732)

D009676 - Noxae > D009153 - Mutagens 1-Hydroxypyrene, a biomarker of exposure to polycyclic aromatic hydrocarbons (PAHs), is analyzed in urine samples. 1-Hydroxypyrene is the major biomarker of exposure to pyrenes[1].

Bisphenol S

C12H10O4S (250.03)

A sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by hydroxy groups.

Fluoren-2-ol

C13H10O (182.0732)

m-3-g hydrate

C23H27NO9 (461.1686)

D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants

6-O-alpha-D-Galactopyranosyl-alpha-D-glucopyranose

C12H22O11 (342.1162)

Celestone

C22H29FO5 (392.1999)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D000893 - Anti-Inflammatory Agents

Rathyronine

C15H12I3NO4 (650.7901)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1553 - Thyroid Agent

EMDP

C19H21N (263.1674)

2-aminoacridone

C13H10N2O (210.0793)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes

N-[(2S,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

C14H25NO11 (383.1428)

Pyrrolidine, 1,5-dimethyl-3,3-diphenyl-2-ethylidene-

C20H23N (277.183)