Exact Mass: 206.0328
Exact Mass Matches: 206.0328
Found 500 metabolites which its exact mass value is equals to given mass value 206.0328,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Thioctic acid
Lipoate, also known as lipoic acid or 6,8-thioctate, belongs to lipoic acids and derivatives class of compounds. Those are compounds containing a lipoic acid moiety (or a derivative thereof), which consists of a pentanoic acid (or derivative) attached to the C3 carbon atom of a 1,2-dithiolane ring. Lipoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Lipoate can be synthesized from octanoic acid. Lipoate can also be synthesized into lipoamide and lipoyl-AMP. Lipoate can be found in broccoli and spinach, which makes lipoate a potential biomarker for the consumption of these food products. Lipoate may be a unique E.coli metabolite. Lipoate is a non-carcinogenic (not listed by IARC) potentially toxic compound. A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AX - Various alimentary tract and metabolism products Acquisition and generation of the data is financially supported in part by CREST/JST. D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins Lipoic acid ((R)-(+)-α-Lipoic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. (R)-(+)-α-Lipoic acid is more effective than racemic Lipoic acid. Lipoic acid ((R)-(+)-α-Lipoic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. (R)-(+)-α-Lipoic acid is more effective than racemic Lipoic acid. α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5]. α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5]. α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5].
Scoparone
Scoparone is a member of the class of coumarins that is esculetin in which the two hydroxy groups at positions 6 and 7 are replaced by methoxy groups. It is a major constituent of the Chinese herbal medicine Yin Chen Hao, and exhibits a variety of pharmacological activities such as anti-inflammatory, anti-allergic, and anti-tumor activities. It has a role as a plant metabolite, an anti-inflammatory agent, an antilipemic drug, an immunosuppressive agent, an antihypertensive agent and an anti-allergic agent. It is a member of coumarins and an aromatic ether. It is functionally related to an esculetin. Scoparone is a natural product found in Haplophyllum ramosissimum, Haplophyllum thesioides, and other organisms with data available. A member of the class of coumarins that is esculetin in which the two hydroxy groups at positions 6 and 7 are replaced by methoxy groups. It is a major constituent of the Chinese herbal medicine Yin Chen Hao, and exhibits a variety of pharmacological activities such as anti-inflammatory, anti-allergic, and anti-tumor activities. D005765 - Gastrointestinal Agents > D002756 - Cholagogues and Choleretics Scoparone is found in anise. Scoparone is found in several citrus oil D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Found in several citrus oils Scoparone is isolated from Artemisia capillaris Thunb., has anticoagulant, vasorelaxant antioxidant, anti-inflammatory activities[1]. Scoparone is isolated from Artemisia capillaris Thunb., has anticoagulant, vasorelaxant antioxidant, anti-inflammatory activities[1].
2-Methylcitric acid
Methylcitric acid (MCA) is elevated in body fluids of patients with propionic acidaemia (PA; OMIM 232000, 232050), methylmalonic aciduria (MMA; OMIM 251000, 251120) and multiple carboxylase deficiency (OMIM 253260, 253270), which are inherited disorders. MCA is formed by condensation of accumulated propionyl- CoA and oxalacetate by the enzyme si-citrate synthase (EC 4.1.3.7). MCA molecule has two stereogenic centers so that it can occur in the form of four stereoisomers. Only two stereoisomers of MCA, (2S, 3S) and (2R, 3S), were found in human urine (PMID: 17295121). Methylcitric acid (MCA) is elevated in body fluids of patients with propionic acidaemia (PA; OMIM 232000, 232050), methylmalonic aciduria (MMA; OMIM 251000, 251120) and multiple carboxylase deficiency (OMIM 253260, 253270). MCA is formed by condensation of accumulated propionyl- CoA and oxalacetate by the enzyme si-citrate synthase (EC 4.1.3.7). MCA molecule has two stereogenic centers so that it can occur in the form of four stereoisomers. Only two stereoisomers of MCA, (2S, 3S) and (2R, 3S), were found in human urine. (PMID: 17295121) [HMDB] 2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1]. 2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1]. 2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1].
Homocitric acid
Homocitric acid (CAS: 3562-74-1) is a normal urinary organic acid (PMID: 14708889). Homocitric acid is a citric acid analogue found as a minor metabolite in urine samples from patients with propionic acidaemia. Homocitric acid is formed by citrate synthase due to propionyl-CoA carboxylase deficiency (by the citrate synthase condensation reaction of alpha-ketoglutarate with acetyl coenzyme A and propionyl coenzyme A) (PMID: 7850997). Homocitric acid has been identified in the human placenta (PMID: 32033212). Homocitric acid is a normal urinary organic acid. (PMID: 14708889)
Methylisocitric acid
Methylisocitric acid is a product of bacterial metabolism in the gut. It can be produced by 2-methylisocitrate lyase and by 2-methylisocitrate dehydratase. Methylisocitric acid has also been found to be a metabolite of Candida (https://www.tandfonline.com/doi/pdf/10.1080/00021369.1974.10861293). Methylisocitric acid is a product of bacterial metabolism in the gut. It can be produced by 2-methylisocitrate lyase and by 2-methylisocitrate dehydratase. [HMDB]
cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene
Eugenin
Constituent of Eugenia aromatica (clove). Eugenin is found in many foods, some of which are wild carrot, carrot, herbs and spices, and java plum. Eugenin is found in carrot. Eugenin is a constituent of Eugenia aromatica (clove). Eugenin is a chromone isolated from Peucedanum japonicum, with potent antiplatelet aggregation activity[1]. Eugenin is a chromone isolated from Peucedanum japonicum, with potent antiplatelet aggregation activity[1].
(R)-Lipoic acid
A vitamin-like antioxidant that acts as a free-radical scavenger. Alpha-lipoic acid is also known as thioctic acid. It is a naturally occurring compound that is synthesized by both plants and animals. Lipoic acid contains two thiol groups which may be either oxidized or reduced. The reduced form is known as dihydrolipoic acid (DHLA). Lipoic acid (Delta E= -0.288) is therefore capable of thiol-disulfide exchange, giving it antioxidant activity. Lipoate is a critical cofactor for aerobic metabolism, participating in the transfer of acyl or methylamine groups via the 2-Oxoacid dehydrogenase (2-OADH) or alpha-ketoglutarate dehydrogenase complex. This enzyme catalyzes the conversion of alpha-ketoglutarate to succinyl CoA. This activity results in the catabolism of the branched chain amino acids (leucine, isoleucine and valine). Lipoic acid also participates in the glycine cleavage system(GCV). The glycine cleavage system is a multi-enzyme complex that catalyzes the oxidation of glycine to form 5,10 methylene tetrahydrofolate, an important cofactor in nucleic acid synthesis. Since Lipoic acid is an essential cofactor for many enzyme complexes, it is essential for aerobic life as we know it. This system is used by many organisms and plays a crucial role in the photosynthetic carbon cycle. Lipoic acid was first postulated to be an effective antioxidant when it was found it prevented vitamin C and vitamin E deficiency. It is able to scavenge reactive oxygen species and reduce other metabolites, such as glutathione or vitamins, maintaining a healthy cellular redox state. Lipoic acid has been shown in cell culture experiments to increase cellular uptake of glucose by recruiting the glucose transporter GLUT4 to the cell membrane, suggesting its use in diabetes. Studies of rat aging have suggested that the use of L-carnitine and lipoic acid results in improved memory performance and delayed structural mitochondrial decay. As a result, it may be helpful for people with Alzheimers disease or Parkinsons disease. -- Wikipedia [HMDB] Lipoic acid is a vitamin-like antioxidant that acts as a free-radical scavenger. Alpha-lipoic acid is also known as thioctic acid. It is a naturally occurring compound that is synthesized by both plants and animals. Lipoic acid contains two thiol groups which may be either oxidized or reduced. The reduced form is known as dihydrolipoic acid (DHLA). Lipoic acid (Delta E= -0.288) is therefore capable of thiol-disulfide exchange, giving it antioxidant activity. Lipoate is a critical cofactor for aerobic metabolism, participating in the transfer of acyl or methylamine groups via the 2-Oxoacid dehydrogenase (2-OADH) or alpha-ketoglutarate dehydrogenase complex. This enzyme catalyzes the conversion of alpha-ketoglutarate to succinyl CoA. This activity results in the catabolism of the branched chain amino acids (leucine, isoleucine and valine). Lipoic acid also participates in the glycine cleavage system(GCV). The glycine cleavage system is a multi-enzyme complex that catalyzes the oxidation of glycine to form 5,10 methylene tetrahydrofolate, an important cofactor in nucleic acid synthesis. Since Lipoic acid is an essential cofactor for many enzyme complexes, it is essential for aerobic life as we know it. This system is used by many organisms and plays a crucial role in the photosynthetic carbon cycle. Lipoic acid was first postulated to be an effective antioxidant when it was found it prevented vitamin C and vitamin E deficiency. It is able to scavenge reactive oxygen species and reduce other metabolites, such as glutathione or vitamins, maintaining a healthy cellular redox state. Lipoic acid has been shown in cell culture experiments to increase cellular uptake of glucose by recruiting the glucose transporter GLUT4 to the cell membrane, suggesting its use in diabetes. Studies of rat aging have suggested that the use of L-carnitine and lipoic acid results in improved memory performance and delayed structural mitochondrial decay. As a result, it may be helpful for people with Alzheimers disease or Parkinsons disease. D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins Lipoic acid ((R)-(+)-α-Lipoic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. (R)-(+)-α-Lipoic acid is more effective than racemic Lipoic acid. Lipoic acid ((R)-(+)-α-Lipoic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. (R)-(+)-α-Lipoic acid is more effective than racemic Lipoic acid.
Citropten
5,7-dimethoxy-1-benzopyran-2-one is a member of coumarins. 5,7-Dimethoxycoumarin is a natural product found in Edgeworthia chrysantha, Melicope borbonica, and other organisms with data available. Citropten is found in citrus. Citropten is found in lime and bergamot oils. Found in lime and bergamot oils Citropten (5,7-Dimethoxycoumarin) is a coumarin isolated from bergamot oil. Citropten (5,7-Dimethoxycoumarin) has an antiproliferative activity against A2058 human melanoma cell line[1][2]. Citropten (5,7-Dimethoxycoumarin) is a coumarin isolated from bergamot oil. Citropten (5,7-Dimethoxycoumarin) has an antiproliferative activity against A2058 human melanoma cell line[1][2].
Lipoic_acid
Lipoic acid is a heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position. It has a role as a fundamental metabolite and a geroprotector. It is a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It is functionally related to an octanoic acid. It is a conjugate acid of a lipoate. lipoate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Thioctic acid is a natural product found in Arabidopsis thaliana, Trypanosoma brucei, and other organisms with data available. Alpha-Lipoic Acid is a naturally occurring micronutrient, synthesized in small amounts by plants and animals (including humans), with antioxidant and potential chemopreventive activities. Alpha-lipoic acid acts as a free radical scavenger and assists in repairing oxidative damage and regenerates endogenous antioxidants, including vitamins C and E and glutathione. This agent also promotes glutathione synthesis. In addition, alpha-lipoic acid exerts metal chelating capacities and functions as a cofactor in various mitochondrial enzyme complexes involved in the decarboxylation of alpha-keto acids. An octanoic acid bridged with two sulfurs so that it is sometimes also called a pentanoic acid in some naming schemes. It is biosynthesized by cleavage of LINOLEIC ACID and is a coenzyme of oxoglutarate dehydrogenase (KETOGLUTARATE DEHYDROGENASE COMPLEX). It is used in DIETARY SUPPLEMENTS. A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AX - Various alimentary tract and metabolism products D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5]. α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5]. α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5].
Methyl (Z)-5-(1-propynyl)-2-thienylacrylate
Methyl (Z)-5-(1-propynyl)-2-thienylacrylate is found in herbs and spices. Methyl (Z)-5-(1-propynyl)-2-thienylacrylate is isolated from Tanacetum vulgare (tansy Isolated from Tanacetum vulgare (tansy). Methyl (Z)-5-(1-propynyl)-2-thienylacrylate is found in herbs and spices.
Methyl (Z)-5-(5-methyl-2-thienyl)-2-penten-4-ynoate
Methyl (Z)-5-(5-methyl-2-thienyl)-2-penten-4-ynoate is found in herbs and spices. Methyl (Z)-5-(5-methyl-2-thienyl)-2-penten-4-ynoate is isolated from roots of Artemisia vulgaris (mugwort) and Anthemis nobilis (Roman chamomile). Isolated from roots of Artemisia vulgaris (mugwort) and Anthemis nobilis (Roman chamomile). Methyl (Z)-5-(5-methyl-2-thienyl)-2-penten-4-ynoate is found in herbs and spices.
Vinyl caffeate
Vinyl caffeate is found in fats and oils. Vinyl caffeate is a constituent of Perilla frutescens var. crispa
Isoeugenitol
Isoeugenitol is found in herbs and spices. Isoeugenitol is present in Eugenia caryophyllata (clove
3-Methoxy-4,5-methylenedioxycinnamaldehyde
3-Methoxy-4,5-methylenedioxycinnamaldehyde is found in herbs and spices. 3-Methoxy-4,5-methylenedioxycinnamaldehyde is a constituent of Piper auritum (Veracruz pepper). Constituent of Piper auritum (Veracruz pepper). 3-Methoxy-4,5-methylenedioxycinnamaldehyde is found in herbs and spices.
(S)-Lipoic acid
Lipoic acid (LA), also known as alpha-lipoic acid (ALA) is an organosulfur compound derived from octanoic acid. The carbon atom at C6 is chiral and the molecule exists as two enantiomers (R)-(+)-lipoic acid (RLA) and (S)-(-)-lipoic acid (SLA) and as a racemic mixture (R/S)-lipoic acid (R/S-LA). Only the (R)-(+)-enantiomer exists in nature and is an essential cofactor of four mitochondrial enzyme complexes. Endogenously synthesized RLA is essential for life and aerobic metabolism. The precursor to lipoic acid, octanoic acid, is made via fatty acid biosynthesis in the form of octanoyl-acyl carrier protein. In eukaryotes, a second fatty acid biosynthetic pathway in mitochondria is used for this purpose. The octanoate is transferred from a thioester of acyl carrier protein to an amide of the lipoyl domain by an octanoyltransferase. The sulfur centers are inserted into the 6th and 8th carbons of octanoate via a radical SAM mechanism, by lipoyl synthase. Lipoic acid can be removed whenever proteins are degraded and by the action of the enzyme lipoamidase. Free lipoate can be attached to the lipoyl domain by the enzyme lipoate protein ligase. The ligase activity of this enzyme requires ATP. Lipoate protein ligases proceed via an enzyme-bound lipoyl adenylate intermediate. Both RLA and R/S-LA are available as over-the-counter nutritional supplements and have been used nutritionally and clinically since the 1950s for various diseases and conditions. It is often regarded as a vitamin-like antioxidant. Lipoic acid is generally involved in oxidative decarboxylations of keto acids and is presented as a growth factor for some organisms. Some studies have suggested that the S-enantiomer has an inhibiting effect on the R-enantiomer, reducing its biological activity substantially and adding to oxidative stress rather than reducing it (PMID: 8573188, 7669066). Furthermore, the S-enantiomer has been found to reduce the expression of GLUT-4s in cells, responsible for glucose uptake, and hence reduce insulin sensitivity (PMID: 9252495). D020011 - Protective Agents > D000975 - Antioxidants D018977 - Micronutrients > D014815 - Vitamins
2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers)
2-Methyl-3 or 5 or 6-(furfurylthio)pyrazine (mixture of isomers) is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
2-[(2-Furanylmethyl)thio]-6-methylpyrazine
2-[(2-Furanylmethyl)thio]-6-methylpyrazine is present in aroma of pumpkin seed oil. 2-[(2-Furanylmethyl)thio]-6-methylpyrazine is a flavouring ingredien Present in aroma of pumpkin seed oil. Flavouring ingredient
3-(Carboxymethyl)-3-hydroxypentanedioic acid
3-(Carboxymethyl)-3-hydroxypentanedioic acid belongs to the family of Tricarboxylic Acids and Derivatives. These are organic compounds containing three carboxylic acid groups (or salt/ester derivatives thereof)
2-Hydroxy-4-trifluoromethyl benzoic acid
2-Hydroxy-4-trifluoromethyl benzoic acid is a metabolite of triflusal. Triflusal is a platelet aggregation inhibitor that was discovered and developed in the Uriach Laboratories, and commercialised in Spain since 1981. Currently, it is available in 25 countries in Europe, Asia, Africa and America. It is a drug of the salicylate family but it is not a derivative of acetylsalicylic acid (ASA). Trade names include Disgren, Grendis, Aflen and Triflux (Wikipedia) D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
[(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate
Daphnetin dimethyl ether
7,8-Dimethoxycoumarin is a natural product found in Ayapana triplinervis, Citrus medica, and other organisms with data available.
Thioctic acid
CONFIDENCE standard compound; INTERNAL_ID 1015; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3996; ORIGINAL_PRECURSOR_SCAN_NO 3992 A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AX - Various alimentary tract and metabolism products D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins CONFIDENCE standard compound; INTERNAL_ID 1015; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4005; ORIGINAL_PRECURSOR_SCAN_NO 4002 CONFIDENCE standard compound; INTERNAL_ID 1015; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3980; ORIGINAL_PRECURSOR_SCAN_NO 3976 CONFIDENCE standard compound; INTERNAL_ID 1015; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3993; ORIGINAL_PRECURSOR_SCAN_NO 3989 CONFIDENCE standard compound; INTERNAL_ID 1015; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4012; ORIGINAL_PRECURSOR_SCAN_NO 4010 CONFIDENCE standard compound; INTERNAL_ID 1015; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3990; ORIGINAL_PRECURSOR_SCAN_NO 3988 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.890 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.888 α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5]. α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5]. α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5].
6-(4-Methylmercapto-penten-(3)-in-(1)-yl)-alpha-pyron|6-<4-Methylmercapto-penten-(3)-in-(1)-yl>-alpha-pyron
LEPTORUMOL
A member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8 respectively. It has been isolated from Pisonia aculeata.
trans,trans-4-(3-Methylmercapto-hexen-(2)-in-(4)-yliden)-butenolid|trans,trans-4-<3-Methylmercapto-hexen-(2)-in-(4)-yliden>-butenolid
5-<(Z)-5-Methylmercapto-hex-4c-en-2-in-yliden>-5H-furan-2-on|trans-4-(5-Methylmercapto-hexen-cis-(4)-in-(2)-yliden)-butenolid|trans-4-<5-Methylmercapto-hexen-cis-(4)-in-(2)-yliden>-butenolid
7-Hydroxy-2-oxo-2H-chromen-8-carbonsaeure|7-hydroxy-2-oxo-2H-chromene-8-carboxylic acid|7-Hydroxy-8-carboxy-cumarin|8-carboxy-7-hydroxycoumarin
6-(2,4-Dihydroxyphenyl)-5,6-dihydro-2H-pyran-2-one
6-[4-(Methylthio)-1,2,3-pentatrienyl]-2H-pyran-2-one
2H-1-Benzopyran-2-one, 8-hydroxy-4-methoxy-5-methyl-
8,9-Epoxide,Me ester-(Z,Z)-10-Hydroxy-2,8-decadiene-4,6-diynoic acid|methyl 2(Z)-10-hydroxy-8,9-epoxydecen-4,6-diynoate
Methyl citrate
2-Hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid is a carbonyl compound. 2-Hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid is a natural product found in Opuntia ficus-indica with data available. Methyl citrate is a Monoamine oxidase B (MAO-B) inhibitor (IC50=0.23 mM). Methyl citrate is isolated from the fruits of Opuntia ficus-indica var. saboten Makino[1].
Scoparone
Annotation level-1 D005765 - Gastrointestinal Agents > D002756 - Cholagogues and Choleretics D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Scoparone is isolated from Artemisia capillaris Thunb., has anticoagulant, vasorelaxant antioxidant, anti-inflammatory activities[1]. Scoparone is isolated from Artemisia capillaris Thunb., has anticoagulant, vasorelaxant antioxidant, anti-inflammatory activities[1].
Lip(S2)
α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5]. α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5]. α-Lipoic Acid (Thioctic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. α-Lipoic Acid inhibits NF-κB-dependent HIV-1 LTR activation[1][2][3]. α-Lipoic Acid induces endoplasmic reticulum (ER) stress-mediated apoptosis in hepatoma cells[4]. α-Lipoic Acid can be used with CPUL1 (HY-151802) to construct the self-assembled nanoaggregate CPUL1-LA NA, which has improved antitumor efficacy than CPUL1[5].
7-hydroxy-3-(hydroxymethyl)-5-methylisochromen-1-one
2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid
Lipoic Acid
A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position. The (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties. D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D018977 - Micronutrients > D014815 - Vitamins Lipoic acid ((R)-(+)-α-Lipoic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. (R)-(+)-α-Lipoic acid is more effective than racemic Lipoic acid. Lipoic acid ((R)-(+)-α-Lipoic acid) is an antioxidant, which is an essential cofactor of mitochondrial enzyme complexes. (R)-(+)-α-Lipoic acid is more effective than racemic Lipoic acid.
(S)-Lipoic acid
The (S)-enantiomer of lipoic acid. Not found in nature, it may exert detrimental effects on biosystems. D020011 - Protective Agents > D000975 - Antioxidants D018977 - Micronutrients > D014815 - Vitamins
(4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
Citropten
Citropten (5,7-Dimethoxycoumarin) is a coumarin isolated from bergamot oil. Citropten (5,7-Dimethoxycoumarin) has an antiproliferative activity against A2058 human melanoma cell line[1][2]. Citropten (5,7-Dimethoxycoumarin) is a coumarin isolated from bergamot oil. Citropten (5,7-Dimethoxycoumarin) has an antiproliferative activity against A2058 human melanoma cell line[1][2].
2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid [IIN-based on: CCMSLIB00000848116]
2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid [IIN-based: Match]
5,7-Dimethoxycoumarin
CONFIDENCE standard compound; INTERNAL_ID 1077; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8327; ORIGINAL_PRECURSOR_SCAN_NO 8325 CONFIDENCE standard compound; INTERNAL_ID 1077; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8344; ORIGINAL_PRECURSOR_SCAN_NO 8342 CONFIDENCE standard compound; INTERNAL_ID 1077; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8375; ORIGINAL_PRECURSOR_SCAN_NO 8374 CONFIDENCE standard compound; INTERNAL_ID 1077; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8402; ORIGINAL_PRECURSOR_SCAN_NO 8400 CONFIDENCE standard compound; INTERNAL_ID 1077; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8420; ORIGINAL_PRECURSOR_SCAN_NO 8415 CONFIDENCE standard compound; INTERNAL_ID 1077; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8233; ORIGINAL_PRECURSOR_SCAN_NO 8230 Citropten (5,7-Dimethoxycoumarin) is a coumarin isolated from bergamot oil. Citropten (5,7-Dimethoxycoumarin) has an antiproliferative activity against A2058 human melanoma cell line[1][2]. Citropten (5,7-Dimethoxycoumarin) is a coumarin isolated from bergamot oil. Citropten (5,7-Dimethoxycoumarin) has an antiproliferative activity against A2058 human melanoma cell line[1][2].
Methyl (Z)-5-(5-methyl-2-thienyl)-2-penten-4-ynoate
Methyl (Z)-5-(1-propynyl)-2-thienylacrylate
Eugenin
A member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata. Eugenin is a chromone isolated from Peucedanum japonicum, with potent antiplatelet aggregation activity[1]. Eugenin is a chromone isolated from Peucedanum japonicum, with potent antiplatelet aggregation activity[1].
[6-amino-5-(trifluoromethyl)Pyridin-3-yl]boronic acid
Pyrido[2,3-d]pyrimidine-6-carboxylic acid, 2-amino-1,4-dihydro-4-oxo- (9CI)
5-METHYL-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
Methyl 4-oxo-3,4-dihydro-2H-chroMene-8-carboxylate
1,3-Bis(methoxycarbonyl)-2-methyl-2-thiopseudoeura
1,2,3,4-TETRAHYDRO-2,7-NAPHTHYRIDINE DIHYDROCHLORIDE
Pyrido[3,2-d]pyrimidine-6-carboxylic acid, 2-amino-1,4-dihydro-4-oxo- (9CI)
5-chloro-2-methyl-6-phenyl-2,3-dihydropyridazin-3-one
(2R,3S)-1-CARBOXY-4-ETHYL-2,3-DIHYDROXY-CYCLOHEXA-4,6-DIENE, SODIUM SALT, 85
1-methyl-3-propyl-1,2-dihydroimidazol-1-ium,bromide
1H-Indol-6-amine,2,3-dihydro-, hydrochloride (1:2)
2,4-DIOXO-1,2,3,4-TETRAHYDROQUINAZOLINE-5-CARBOXYLIC ACID
2-TRIFLUOROMETHYL-PYRIMIDINE-5-CARBOXYLIC ACID METHYL ESTER
METHYL 4-(TRIFLUOROMETHYL)PYRIMIDINE-2-CARBOXYLATE
2,2,2-trifluoro-1-(5-fluoro-2-methylphenyl)ethanone
5-amino-2-(trifluoromethyl)pyridine-4-carboxylic acid
1H-1,2,4-Triazole-3-carboxylicacid,5-[(2-furanylmethylene)amino]-(9CI)
6-AMINO-3-HYDROXY-PYRIDO[2,3-B]PYRAZINE-2-CARBOXYLIC ACID
(6-Hydroxybenzofuran-3-yl)acetic acid methyl ester
(4-Methyl-2-(pyridin-4-yl)thiazol-5-yl)methanol
6-Quinoxalinecarboxylicacid, 1,2,3,4-tetrahydro-2,3-dioxo-
3-(DIMETHYLAMINO)-2-(THIOPHENE-2-CARBONYL)ACRYLONITRILE
5,6,7,8-TETRAHYDRO-1,7-NAPHTHYRIDINE DIHYDROCHLORIDE
2-Methyl-4-trifluoromethyl-pyrimidine-5-carboxylic acid
4-(3-chloro-1H-pyridazin-6-ylidene)cyclohexa-2,5-dien-1-one
5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
1,3,5-Triazin-2-amine, 4,6-dichloro-N-(1-methylethyl)-
2,3-dioxo-1,4-dihydroquinoxaline-5-carboxylic acid
Benzo[b]thiophene-2-carboxylicacid, 3-methyl-, methyl ester
2,2,2-trifluoro-1-(3-fluoro-2-methylphenyl)ethanone
POLY(TETRAFLUOROETHYLENE-CO-VINYLIDENE F LUORIDE-CO-PROPYLENE)
WR-1065
Amifostine thiol (WR-1065) dihydrochloride can protect normal tissues from the toxic effects of certain cancer agents and activate p53 through a JNK-dependent signaling pathway.
2-Butenedioic acid,2-chloro-, diethyl ester, (2Z)- (9CI)
7-AMINO-6-CYANO-2-(METHYLTHIO)-1,2,4-TRIAZOLO(1,5-A)PYRIMIDINE
7-METHYL-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
3-(Trifluoromethyl)-6,7-dihydro[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one
icoduline
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
2,4,5-TRIFLUORO-3-HYDROXYBENZOIC ACID METHYL ESTER
1,3-DICHLORO-1,3-DIETHYLDIALUMINOXANE, 1 0 WT. SOLUTION IN TOLUENE
3-Ethylsulfanyl-imidazo[1,5-a]pyridine-5-carbaldehyde
4-Methyl-2-trifluoromethyl-pyrimidine-5-carboxylic acid
(R)-2-AMINO-5,5,5-TRIFLUOROPENTANAMIDE HYDROCHLORIDE
Pyrido[2,3-d]pyrimidine-6-carboxylic acid, 2-amino-1,5-dihydro-5-oxo- (9CI)
OPANAMIDE, 2-AMINO-N-(2,2,2-TRIFLUOROETHYL)-, HYDROCHLORIDE (1:1), (2S)-
4-AMINO-2-(METHYLTHIO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
2-METHYL-6-(TRIFLUOROMETHYL)IMIDAZO[2,1-B]THIAZOLE
2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone
6-chloro-5,6-dihydroimidazo[1,5-a]pyrido[3,2-e]pyrazine
4,6-dioxo-1,5-dihydro-1,5-naphthyridine-3-carboxylic acid
1-(5-CHLORO-2-PYRIDINYL)-1H-PYRROLE-2-CARBALDEHYDE
5,6,7,8-TETRAHYDRO-10H-PYRIDO[1,2-A]THIENO[3,2-D]PYRIMIDIN-10-ONE
1,4-dioxo-1,2,3,4-tetrahydrophthalazine-6-carboxylic acid
2-(Trifluoromethoxy)benzoic acid
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
[(5-methyl-1,3-dithiolan-4-ylidene)amino] N-methylcarbamate
3,4-Dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-3-ol
4-(2-Aminophenyl)-2,4-dioxobutanoate
The conjugate base of 4-(2-aminophenyl)-2,4-dioxobutanoic acid; major species at pH 7.3.
(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid
A 3-hydroxybutane-1,2,3-tricarboxylic acid which has (2S,3R) configuration.
(2S,3S)-2-methylcitric acid
The (2S,3S)-diastereomer of 2-methylcitric acid.
2-Methylcitric acid
2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1]. 2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1]. 2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1].
4-Trifluoromethylsalicylic acid
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
[5-(ammoniomethyl)-3-furyl]methyl phosphate(1-)
An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl phosphate; major species at pH 7.3.
6-chloro-4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
3-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxypropanoic acid
2- hydroxy- 1, 2, 3- propane tricarboxylic acid- 2- me ester
{"Ingredient_id": "HBIN005714","Ingredient_name": "2- hydroxy- 1, 2, 3- propane tricarboxylic acid- 2- me ester","Alias": "NA","Ingredient_formula": "C7H10O7","Ingredient_Smile": "COC(=O)C(CC(=O)O)(CC(=O)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "41862","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
