Exact Mass: 211.0433734
Exact Mass Matches: 211.0433734
Found 500 metabolites which its exact mass value is equals to given mass value 211.0433734,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Milrinone
Milrinone is a member of the class of bipyridines that is 2-pyridone which is substituted at positions 3, 5, and 6 by cyano, pyrid-4-yl, and methyl groups, respectively. It is used (particularly intravenously, as the lactate) for the short-term management of severe heart failure. It has a role as an EC 3.1.4.17 (3,5-cyclic-nucleotide phosphodiesterase) inhibitor, a platelet aggregation inhibitor, a vasodilator agent and a cardiotonic drug. It is a pyridone, a nitrile and a member of bipyridines. Heart failure is a multifactorial condition that affects roughly 1-2\\% of the adult population. Often the result of long-term myocardial ischemia, cardiomyopathy, or other cardiac insults, heart failure results from an inability of the heart to perfuse peripheral tissues with sufficient oxygen and metabolites, resulting in complex systemic pathologies. Heart failure is underpinned by numerous physiological changes, including alteration in β-adrenergic signalling and cyclic adenosine monophosphate (cAMP) production, which affects the hearts contractile function and cardiac output. Milrinone is a second-generation bipyridine phosphodiesterase (PDE) inhibitor created through chemical modification of [amrinone]. As a PDE-III inhibitor, milrinone results in increased cAMP levels and improves cardiac function and peripheral vasodilation in acute decongested heart failure. Milrinone was originally synthesized at the Sterling Winthrop Research Institute in the 1980s. It was approved by the FDA on December 31, 1987, and was marketed under the trademark PRIMACOR® by Sanofi-Aventis US before being discontinued. Milrinone is a Phosphodiesterase 3 Inhibitor. The mechanism of action of milrinone is as a Phosphodiesterase 3 Inhibitor. Milrinone is a cardiovascular bipyridine agent and phosphodiesterase (PDE) III inhibitor, with positive inotropic and vasodilator activities. Upon administration, milrinone selectively inhibits PDE-mediated degradation of cyclic adenosine monophosphate (cAMP) in the heart and vascular muscles, thereby increasing cAMP and activates protein kinase A (PKA). This leads to phosphorylation of calcium ion channels and improve myocardium contractile force. Milrinone also causes vasodilation in arteriolar and venous vascular smooth muscle. A positive inotropic cardiotonic agent with vasodilator properties. It inhibits cAMP phosphodiesterase type 3 activity in myocardium and vascular smooth muscle. Milrinone is a derivative of amrinone and has 20-30 times the inotropic potency of amrinone. See also: Milrinone Lactate (active moiety of). Milrinone is only found in individuals that have used or taken this drug. It is a positive inotropic cardiotonic agent with vasodilator properties. Milrinone inhibits erythrocyte phosphodiesterase, resulting in an increase in erythrocyte cAMP activity. Subsequently, the erythrocyte membrane becomes more resistant to deformity. Along with erythrocyte activity, Milrinone also decreases blood viscosity by reducing plasma fibrinogen concentrations and increasing fibrinolytic activity. It also inhibits cAMP phosphodiesterase activity in myocardium and vascular smooth muscle. Milrinone is a derivative of amrinone and has 20-30 times the ionotropic potency of amrinone. [PubChem] C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CE - Phosphodiesterase inhibitors D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors > D058987 - Phosphodiesterase 3 Inhibitors C78274 - Agent Affecting Cardiovascular System > C78322 - Cardiotonic Agent D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor D020011 - Protective Agents > D002316 - Cardiotonic Agents KEIO_ID M037; [MS2] KO009062 KEIO_ID M037
2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one
DIMBOA is a lactol that is DIBOA in which the hydrogen at position 7 is replaced by a methoxy group. It has been isolated from the maize plants. It has a role as a plant metabolite and an allelochemical. It is a lactol, a benzoxazine, an aromatic ether and a cyclic hydroxamic acid. It is functionally related to a DIBOA. 2,4-Dihydroxy-7-methoxy-1,4-benzoxazin-3-one is a natural product found in Trichoderma virens with data available. 2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one is found in cereals and cereal products. 2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one is isolated from wheat, in which it is present mainly as glucoside. Appears to be a natural aphicide, insecticide and fungicide. Involved in the in vivo detoxification of herbicides , e.g. Simazin Isolated from wheat, in which it is present mainly as glucoside. Appears to be a natural aphicide, insecticide and fungicide. Involved in the in vivo detoxification of herbicides , e.g. Simazine. (R)-2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one is found in cereals and cereal products and corn. A lactol that is DIBOA in which the hydrogen at position 7 is replaced by a methoxy group. It has been isolated from the maize plants. DIMBOA, an antibiotic, is a benzoxazinoid, part of the chemical defense system of graminaceous plants such as maize, wheat, and rye. DIMBOA possess growth inhibitory properties against many strains of studied bacteria and fungi, such as Staphylococcus aureus, Escherichia coli as well as against Saccharomyces cerevisiae. DIMBOA exhibits a potent free-radical scavenging activity and a weaker iron (III) ions reducing activity. Antioxidant activity[1][2].
propachlor
D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 708 CONFIDENCE standard compound; INTERNAL_ID 3622 CONFIDENCE standard compound; INTERNAL_ID 8397
Phosphocreatine
Phosphocreatine, also known as creatine phosphate (CP) or PCr (Pcr), is a phosphorylated creatine molecule that serves as a rapidly mobilizable reserve of high-energy phosphates in skeletal muscle, myocardium and the brain to recycle adenosine triphosphate, the energy currency of the cell. Phosphocreatine undergoes irreversible cyclization and dehydration to form creatinine at a fractional rate of 0.026 per day, thus forming approximately 2 g creatinine/day in an adult male. This is the amount of creatine that must be provided either from dietary sources or by endogenous synthesis to maintain the body pool of (creatine and) phosphocreatine. Creatine is an amino acid that plays a vital role as phosphocreatine in regenerating adenosine triphosphate in skeletal muscle to energize muscle contraction. Creatine is phosphorylated to phosphocreatine in muscle in a reaction that is catalyzed by the enzyme creatine kinase. This enzyme is in highest concentration in muscle and nerve. Oral administration increases muscle stores. During the past decade, creatine has assumed prominence as an ergogenic (and legal) aid for professional and elite athletes. Most (~ 95\\%) of the total body creatine-phosphocreatine pool is in muscle (more in skeletal muscle than in smooth muscle) and amounts to 120 g (or 925 mmol) in a 70 kg adult male. Approximately 60-67\\% of the content in resting muscle is in the phosphorylated form. This generates enough ATP at the myofibrillar apparatus to power about 4 seconds of muscle contraction in exercise. Phosphocreatine reacts with ADP to yield ATP and creatine; the reversible reaction is catalyzed by creatine kinase. phosphocreatine is the chief store of high-energy phosphates in muscle. Thus, this reaction, which permits the rephosphorylation of ADP to ATP, is the immediate source of energy in muscle contraction. During rest, metabolic processes regenerate phosphocreatine stores. In normal muscle, ATP that is broken down to ADP is immediately rephosphorylated to ATP. Thus, phosphocreatine serves as a reservoir of ATP-synthesizing potential. phosphocreatine is the only fuel available to precipitously regenerate ATP during episodes of rapid fluctuations in demand. The availability of phosphocreatine likely limits muscle performance during brief, high-power exercise, i.e., maximal exercise of short duration. With near maximal isometric contraction, the rate of utilization of phosphocreatine declines after 1-2 seconds of contraction, prior to the glycolysis peak at approximately 3 seconds (PMID:10079702). Phosphocreatine undergoes irreversible cyclization and dehydration to form creatinine at a fractional rate of 0.026 per day, thus forming approximately 2 g creatinine/day in an adult male. This is the amount of creatine that must be provided either from dietary sources or by endogenous synthesis to maintain the body pool of (creatine and) phosphocreatine. Creatine is an amino acid that plays a vital role as phosphocreatine in regenerating adenosine triphosphate in skeletal muscle to energize muscle contraction. Creatine is phosphorylated to phosphocreatine in muscle in a reaction that is catalyzed by the enzyme creatine kinase. This enzyme is in highest concentration in muscle and nerve. Oral administration increases muscle stores. During the past decade, creatine has assumed prominence as an ergogenic (and legal) aid for professional and elite athletes. Most (~ 95\\%) of the total body creatine-phosphocreatine pool is in muscle (more in skeletal muscle than in smooth muscle) and amounts to 120 g (or 925 mmol) in a 70 kg adult male. Approximately 60-67\\% of the content in resting muscle is in the phosphorylated form. This generates enough ATP at the myofibrillar apparatus to power about 4 seconds of muscle contraction in exercise. Phosphocreatine reacts with ADP to yield ATP and creatine; the reversible reaction is catalyzed by creatine kinase. phosphocreatine is the chief store of high-energy phosphates in muscle. Thus, this reaction, which permits the rephosphorylation of ADP to ATP, is the immediate source of energy in muscle contraction. During rest, metabolic processes regenerate phosphocreatine stores. In normal muscle, ATP that is broken down to ADP is immediately rephosphorylated to ATP. Thus, phosphocreatine serves as a reservoir of ATP-synthesizing potential. phosphocreatine is the only fuel available to precipitously regenerate ATP during episodes of rapid fluctuations in demand. The availability of phosphocreatine likely limits muscle performance during brief, high-power exercise, i.e., maximal exercise of short duration. With near maximal isometric contraction, the rate of utilization of phosphocreatine declines after 1-2 seconds of contraction, prior to the glycolysis peak at approximately 3 seconds. (PMID: 10079702, Nutr Rev. 1999 Feb;57(2):45-50.) [HMDB] D020011 - Protective Agents > D002316 - Cardiotonic Agents C - Cardiovascular system > C01 - Cardiac therapy D002317 - Cardiovascular Agents KEIO_ID P084; [MS2] KO009218 KEIO_ID P084
Nicorandil
C - Cardiovascular system > C01 - Cardiac therapy > C01D - Vasodilators used in cardiac diseases COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D018977 - Micronutrients > D014815 - Vitamins Same as: D01810 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Betalamic acid
Betalamic acid is found in common beet. Betalamic acid is a precursor of betalains pigments in plants of the Centrospermae. Betalamic acid is detected in Beta vulgaris (beetroot Precursor of betalains pigments in plants of the Centrospermae. Detected in Beta vulgaris (beetroot). Betalamic acid is found in red beetroot, common beet, and root vegetables. D004396 - Coloring Agents > D050858 - Betalains
2-Nitrofluorene
D004785 - Environmental Pollutants > D000393 - Air Pollutants D009676 - Noxae > D009153 - Mutagens
m-Chlorophenylbiguanide
C8H10ClN5 (211.06246900000002)
D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D007004 - Hypoglycemic Agents > D001645 - Biguanides
6-Carboxy-5,6,7,8-tetrahydropterin
This compound belongs to the family of Pterin Carboxylates. These are heterocyclic aromatic compounds containing a pterin moeity, in which one ring is substituted by one or more carboxylic acid groups.
4-(4-chlorophenyl)-4-hydroxypiperidine
4-(4-chlorophenyl)-4-hydroxypiperidine is a metabolite of haloperidol. Haloperidol is a typical antipsychotic. It is in the butyrophenone class of antipsychotic medications and has pharmacological effects similar to the phenothiazines. Haloperidol is an older antipsychotic used in the treatment of schizophrenia and acute psychotic states and delirium. (Wikipedia)
Mukonal
Mukonal is found in herbs and spices. Mukonal is an alkaloid from the stem bark of Murraya koenigii (curryleaf tree
Topaquinone
Topaquinone (TPQ), is the quinone of 2,4,5-trihydroxyphenylalanine. TPQ is the cofactor in most copper-containing amine oxidases. It is produced by post-translational modification of a strictly conserved active-site tyrosine residue with the participation of the copper ion at the active site. Once formed, TPQ acts as a switch between the heterolytic transformation of amine substrates to aldehydes, via a pyridoxal phosphate-like Schiff base complex, and one electron chemistry involving reduction of molecular oxygen (PMID: 12686122) [HMDB] Topaquinone (TPQ), is the quinone of 2,4,5-trihydroxyphenylalanine. TPQ is the cofactor in most copper-containing amine oxidases. It is produced by post-translational modification of a strictly conserved active-site tyrosine residue with the participation of the copper ion at the active site. Once formed, TPQ acts as a switch between the heterolytic transformation of amine substrates to aldehydes, via a pyridoxal phosphate-like Schiff base complex, and one electron chemistry involving reduction of molecular oxygen (PMID: 12686122).
Gentisuric acid
Gentisuric acid is a metabolite of aspirin in man. Gentisuric acid was synthesized from gentisic acid and glycine ethyl ester. (PMID: 417892) D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
1-Hydroxylorcaserin
1-Hydroxylorcaserin is a metabolite of lorcaserin. Lorcaserin (APD-356, trade name Lorqess) is a weight-loss drug developed by Arena Pharmaceuticals. It has serotonergic properties and acts as an anorectic. On 22 December 2009 a New Drug Application (NDA) was submitted to the Food and Drug Administration (FDA) in the United States. On 16 September 2010, an FDA advisory panel voted to recommend against approval of the drug based on concerns over both safety and efficacy. (Wikipedia)
5-Hydroxylorcaserin
5-Hydroxylorcaserin is a metabolite of lorcaserin. Lorcaserin (APD-356, trade name Lorqess) is a weight-loss drug developed by Arena Pharmaceuticals. It has serotonergic properties and acts as an anorectic. On 22 December 2009 a New Drug Application (NDA) was submitted to the Food and Drug Administration (FDA) in the United States. On 16 September 2010, an FDA advisory panel voted to recommend against approval of the drug based on concerns over both safety and efficacy. (Wikipedia)
7-Hydroxylorcaserin
7-Hydroxylorcaserin is a metabolite of lorcaserin. Lorcaserin (APD-356, trade name Lorqess) is a weight-loss drug developed by Arena Pharmaceuticals. It has serotonergic properties and acts as an anorectic. On 22 December 2009 a New Drug Application (NDA) was submitted to the Food and Drug Administration (FDA) in the United States. On 16 September 2010, an FDA advisory panel voted to recommend against approval of the drug based on concerns over both safety and efficacy. (Wikipedia)
N-Hydroxylorcaserin
N-Hydroxylorcaserin is a metabolite of lorcaserin. Lorcaserin (APD-356, trade name Lorqess) is a weight-loss drug developed by Arena Pharmaceuticals. It has serotonergic properties and acts as an anorectic. On 22 December 2009 a New Drug Application (NDA) was submitted to the Food and Drug Administration (FDA) in the United States. On 16 September 2010, an FDA advisory panel voted to recommend against approval of the drug based on concerns over both safety and efficacy. (Wikipedia)
3,5-Dinitrobenzamide
C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent
4-Chlorophenylbiguanide
C8H10ClN5 (211.06246900000002)
D007004 - Hypoglycemic Agents > D001645 - Biguanides
Avenin
C6H14NO5P (211.06095639999998)
Avenin, also known as prolamin protein, plant or prolamins, is a member of the class of compounds known as phosphate esters. Phosphate esters are organic compounds containing phosphoric acid ester functional group, with the general structure R1P(=O)(R2)OR3. R1,R2 = O,N, or halogen atom; R3 = organyl group. Avenin is soluble (in water) and a moderately acidic compound (based on its pKa). Avenin can be found in oat, which makes avenin a potential biomarker for the consumption of this food product. The oat (Avena sativa), sometimes called the common oat, is a species of cereal grain grown for its seed, which is known by the same name (usually in the plural, unlike other cereals and pseudocereals). While oats are suitable for human consumption as oatmeal and rolled oats, one of the most common uses is as livestock feed. Oats are a nutrient-rich food associated with lower blood cholesterol when consumed regularly .
3-(1H-Imidazol-5-ylmethylene)-1,3-dihydro-2H-indol-2-one
2-Amino-3-(2,4,5-trihydroxyphenyl)prop-2-enoic acid
2-[Carbamimidoyl(phosphonomethyl)amino]acetic acid
2-methyl-1,5-dinitro-3-nitrosobenzene
2-methyl-1,5-dinitro-3-nitrosobenzene, also known as 2-nitroso-4,6-dinitrotoluene, is a member of the class of compounds known as dinitrotoluenes. Dinitrotoluenes are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups. 2-methyl-1,5-dinitro-3-nitrosobenzene is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 2-methyl-1,5-dinitro-3-nitrosobenzene can be found in a number of food items such as cereals and cereal products, fox grape, buffalo currant, and chicory roots, which makes 2-methyl-1,5-dinitro-3-nitrosobenzene a potential biomarker for the consumption of these food products.
4-nitroso-2,6-dinitrotoluene
4-nitroso-2,6-dinitrotoluene is a member of the class of compounds known as dinitrotoluenes. Dinitrotoluenes are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups. 4-nitroso-2,6-dinitrotoluene is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4-nitroso-2,6-dinitrotoluene can be found in a number of food items such as mixed nuts, rocket salad, nance, and yautia, which makes 4-nitroso-2,6-dinitrotoluene a potential biomarker for the consumption of these food products.
O-demethylmurrayanine
A natural product found in Clausena harmandiana.
imidacloprid-urea
A imidazolidinone that is imidazolidin-2-one substituted by a (6-chloropyridin-3-yl)methyl group at position 1. It is a metabolite of the insecticide imidacloprid. CONFIDENCE standard compound; INTERNAL_ID 2591 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2956 CONFIDENCE standard compound; INTERNAL_ID 2049
4-(2-Fluoroanilino)-4-oxobutanoic acid
C10H10FNO3 (211.06446820000002)
4-Chlorophenylbiguanide
C8H10ClN5 (211.06246900000002)
D007004 - Hypoglycemic Agents > D001645 - Biguanides
6-Ethoxy-2-mercaptobenzothiazole
CONFIDENCE standard compound; INTERNAL_ID 8217
Methyl-N(p-methoxybenzyl)thiocarbamat
C10H13NO2S (211.06669580000002)
Pyridin-2-carbonsaeuremethylester-6-monothiocarbonsaeure-S-methylester|pyridine-2-carboxylic acid methyl ester 6-carbothioic acid S-methyl ester
4-methoxy-2,2-bipyridyl-6-carboxamidoxime|4-methoxy-6-cyano-2,2-bipyridyl|4-methoxy-[2,2]bipyridinyl-6-carbonitrile|Caeraloncyanonitril A|Caerulomycinonitril|caerulomycinonitrile
7-imino-7H,11H-pyrido[1,2-b][2,7]naphthyridin-6-one
4-formyl-2,3-dihydro-1H-azepine-2,7-dicarboxylic acid|Muscaflavin
7-hydroxy-5-hydroxymethyl-2h-benzo[1,4]thiazin-3-one
A benzothiazine that is 2H-1,4-benzothiazin-3(4H)-one substituted by a hydroxy and a hydroxymethyl group at positions 7 and 5 respectively. It is an antibacterial agent from Ampelomyces.
NICORANDIL
C - Cardiovascular system > C01 - Cardiac therapy > C01D - Vasodilators used in cardiac diseases COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D018977 - Micronutrients > D014815 - Vitamins Same as: D01810 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Phosphocreatine
D020011 - Protective Agents > D002316 - Cardiotonic Agents C - Cardiovascular system > C01 - Cardiac therapy D002317 - Cardiovascular Agents
Milrinone
CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 869; ORIGINAL_PRECURSOR_SCAN_NO 865 C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CE - Phosphodiesterase inhibitors D004791 - Enzyme Inhibitors > D010726 - Phosphodiesterase Inhibitors > D058987 - Phosphodiesterase 3 Inhibitors C78274 - Agent Affecting Cardiovascular System > C78322 - Cardiotonic Agent D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor D020011 - Protective Agents > D002316 - Cardiotonic Agents CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 859; ORIGINAL_PRECURSOR_SCAN_NO 857 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 857; ORIGINAL_PRECURSOR_SCAN_NO 854 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 861; ORIGINAL_PRECURSOR_SCAN_NO 858 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 861; ORIGINAL_PRECURSOR_SCAN_NO 859 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 863; ORIGINAL_PRECURSOR_SCAN_NO 859 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1584; ORIGINAL_PRECURSOR_SCAN_NO 1582 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1580; ORIGINAL_PRECURSOR_SCAN_NO 1578 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1589; ORIGINAL_PRECURSOR_SCAN_NO 1588 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1605; ORIGINAL_PRECURSOR_SCAN_NO 1603 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1600; ORIGINAL_PRECURSOR_SCAN_NO 1599 CONFIDENCE standard compound; INTERNAL_ID 1122; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1581; ORIGINAL_PRECURSOR_SCAN_NO 1580
5-Nitroisophthalic acid
CONFIDENCE standard compound; INTERNAL_ID 678; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3618; ORIGINAL_PRECURSOR_SCAN_NO 3614 CONFIDENCE standard compound; INTERNAL_ID 678; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3635; ORIGINAL_PRECURSOR_SCAN_NO 3634 CONFIDENCE standard compound; INTERNAL_ID 678; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3648; ORIGINAL_PRECURSOR_SCAN_NO 3647 CONFIDENCE standard compound; INTERNAL_ID 678; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3625; ORIGINAL_PRECURSOR_SCAN_NO 3621 CONFIDENCE standard compound; INTERNAL_ID 678; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3614; ORIGINAL_PRECURSOR_SCAN_NO 3612 CONFIDENCE standard compound; INTERNAL_ID 678; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3609; ORIGINAL_PRECURSOR_SCAN_NO 3604
(4-Chlorophenyl)biguanide
C8H10ClN5 (211.06246900000002)
3-(6-CHLORO-PYRIDIN-3-YL)-ACRYLIC ACID ETHYL ESTER
3-(2-amino-4-chlorophenyl)-2H-1,2,4-oxadiazol-5-one
4-(1,2,3,6-TETRAHYDROPYRIDIN-4-YL)PHENOL HYDROCHLORIDE
3-Amino-3-[4-(methylsulfanyl)phenyl]propanoic acid
C10H13NO2S (211.06669580000002)
3-[(2-fluorobenzoyl)amino]propanoic acid
C10H10FNO3 (211.06446820000002)
1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carbonitrile
N-Cyclopropyl-4-methylbenzenesulfonamide
C10H13NO2S (211.06669580000002)
Benzoyl chloride, 4-[(dimethylamino)carbonyl]- (9CI)
N-(1H-benzoimidazol-2-yl)methanesulfonamide
C8H9N3O2S (211.04154540000002)
4-(3,4-Methylenedioxyphenyl)-3-thiosemicarbazide
C8H9N3O2S (211.04154540000002)
3H-Pyrazolo[4,3-c]pyridin-3-one, 1,2,4,5,6,7-hexahydro-, hydrochloride (1:2)
3-(5-METHYL-1H-IMIDAZOL-2-YL)PROPAN-1-AMINE DIHYDROCHLORIDE
C7H15Cl2N3 (211.06429699999998)
4-(4-Carboxyphenyl)-3-thiosemicarbazide
C8H9N3O2S (211.04154540000002)
3-Chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
6,11-DIHYDRO-5H-BENZO[B]PYRIDO[2,3-E][1,4]DIAZEPIN-5-ONE
5-(4-Hydroxypiperidino)-2-thiophenecarbaldehyde
C10H13NO2S (211.06669580000002)
5,6-Dihydro-6-oxo-11H-pyrido[2,3-b][1,4]benzodiazepine
n-acetyl-2-(4-fluoro-phenyl)-d-glycine
C10H10FNO3 (211.06446820000002)
Chlorthenoxazine
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
(4-ethylsulfanylphenyl) N-methylcarbamate
C10H13NO2S (211.06669580000002)
1-(6-CHLORO-3-PYRIDAZINYL)TETRAHYDRO-4(1H)-PYRIDINONE
(2R)-2-(5-amino-1,3,4-oxadiazol-2-yl)-1,1,1-trifluorobutan-2-ol
(E)-1-(4-Chlorophenyl)-N-(trimethylsilyl)methanimine
C10H14ClNSi (211.05839939999998)
ethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylate
C10H13NO2S (211.06669580000002)
ETHYL 5-HYDROXY-3-METHYL-4-ISOXAZOLE-CAR BOXYLATE, SODIUM SALT H2O
C7H10NNaO5 (211.04566499999999)
5-FORMYL-2-(4-METHYL-1H-IMIDAZOL-1-YL)BENZONITRILE
4-methyl-N-prop-2-enyl-benzenesulfonamide
C10H13NO2S (211.06669580000002)
2-amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester
C10H13NO2S (211.06669580000002)
Ethyl 2-(4-fluoroanilino)-2-oxoacetate
C10H10FNO3 (211.06446820000002)
1-(1,2,3,4-Tetrahydroisoquinolin-6-yl)ethanone hydrochloride
METHYL 3-AMINO-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-2-CARBOXYLATE
C10H13NO2S (211.06669580000002)
5-(morpholinomethyl)thiophene-2-carbaldehyde
C10H13NO2S (211.06669580000002)
1-methyl-3-(4-nitrophenyl)thiourea
C8H9N3O2S (211.04154540000002)
N-(1,1-DIOXIDOTETRAHYDROTHIEN-3-YL)-N-PHENYLAMINE
C10H13NO2S (211.06669580000002)
Thiomorpholine,4-phenyl-, 1,1-dioxide
C10H13NO2S (211.06669580000002)
(S)-2,2,2-Trifluoro-1-phenylethylamine hydrochloride
C8H9ClF3N (211.03755800000002)
2,2,2-Trifluoro-1-phenylethanamine hydrochloride
C8H9ClF3N (211.03755800000002)
2-(3-CHLOROPROPYL)-1,2,4-TRIAZOL-[4,3-A]PYRIDINE-3 (2H)-ONE
N-(3,4-DIMETHOXYPHENYL)THIOACETAMIDE
C10H13NO2S (211.06669580000002)
(S)-3-BOC-AMINO-1-DIAZO-3-(4-BENZYLOXY)PHENYL-2-BUTANONE
3-(2-CHLORO-PYRIDIN-4-YL)-ACRYLIC ACID ETHYL ESTER
3-(3-Aminophenyl)-1H-pyrazol-5(4H)-one hydrochloride
(3R)-3-(benzenesulfonyl)pyrrolidine
C10H13NO2S (211.06669580000002)
((3S,4R)-4-(4-chlorophenyl)pyrrolidin-3-yl)methanol
2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine
3-(3-CHLORO-PHENYL)-PROPIONIMIDIC ACID ETHYL ESTER
1H-Imidazole-4-methanol, 5-nitro-alpha-(trifluoromethyl)- (9CI)
1H-Imidazole-2-methanol, 4-nitro-alpha-(trifluoromethyl)- (9CI)
(2S,3R)-2-AMINO-3-(PHENYLTHIO)BUTANOIC ACID
C10H13NO2S (211.06669580000002)
4-ACETYL-3-METHYL-5-(METHYLTHIO)THIOPHENE-2-CARBONITRILE
4-METHYL-5-(THIEN-2-YLMETHYL)-4H-1,2,4-TRIAZOLE-3-THIOL
methyl 6-chloroimidazo[1,2-b]pyridazine-2-carboxylate
(5S)-3-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
C10H10FNO3 (211.06446820000002)
Acetamido(4-fluorophenyl)acetic acid
C10H10FNO3 (211.06446820000002)
3-(2-chloro-pyridin-3-yl)-acrylic acid ethyl ester
1-(1-Azepanyl)-2-chloro-2,2-difluoroethanone
C8H12ClF2NO (211.05754359999997)
4-METHYL-5-(5-METHYLTHIEN-3-YL)-4H-1,2,4-TRIAZOLE-3-THIOL
4-CHLORO-6,7-DIHYDRO-5H-CYCLOPENTA[B]PYRIDIN-7-YLACETATE
(2-ETHOXY-BENZOYLAMINO)-ACETICACID
C10H10FNO3 (211.06446820000002)
6-Chloro-4-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine
6-Methyl-4-thiochromanamine 1,1-dioxide
C10H13NO2S (211.06669580000002)
methyl 8-chloroimidazo[1,2-a]pyrazine-2-carboxylate
METHYL3-CHLOROIMIDAZO[1,2-B]PYRIDAZINE-2-CARBOXYLATE
1-(3-(trifluoromethyl)phenyl)cyclopropanecarbonitrile
1H-Indol-7-ol, 1-(chloroacetyl)-2,3-dihydro- (9CI)
1-(2-TRIFLUOROMETHYL-PHENYL)-CYCLOPROPANECARBONITRILE
6-Chloro-2-methylimidazo[1,2-b]pyridazine-3-carboxylic acid
3-Pyridinecarbonitrile,2-chloro-4,6-dimethyl-5-nitro-
(S)-(-)-2-(2-CARBOMETHOXYETHYL)-2-METHYLCYCLOHEXANONE
C6H4F3NO4 (211.00924199999997)
Methyl4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
2-chloro-N-(dimethylaminomethylidene)pyridine-4-carboxamide
4-METHYL-5-(3-THIENYLMETHYL)-4H-1,2,4-TRIAZOLE-3-THIOL
4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl chloride
Thiomorpholine-3-carboxylic acid ethyl ester hydrochloride
4-Chloro-1-Methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
4-HYDROXY-6-METHYL-2-PHENYLPYRIMIDINE-5-CARBONITRILE
1-(5-Morpholinothiophen-2-Yl)Ethanone
C10H13NO2S (211.06669580000002)
2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)ethanol
2-(7-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)ethanol
2-(8-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)ethanol
2-(ETHYLAMINO)THIAZOLO[4,5-B]PYRIDINE-5,7-DIOL
C8H9N3O2S (211.04154540000002)
2-AMINO-4-CYCLOPROPYL-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER
C10H13NO2S (211.06669580000002)
7-CHLORO-2,3-DIHYDRO-5-METHOXYBENZO[F][1,4]OXAZEPINE
Aminosalicylate Sodium
C7H10NNaO5 (211.04566499999999)
J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04A - Drugs for treatment of tuberculosis > J04AA - Aminosalicylic acid and derivatives D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D000995 - Antitubercular Agents C254 - Anti-Infective Agent > C52588 - Antibacterial Agent > C280 - Antitubercular Agent
1-methyl-1-(4-nitrophenyl)thiourea
C8H9N3O2S (211.04154540000002)
4-(imidazole-1-yl)-butylamine dihydrochloride
C7H15Cl2N3 (211.06429699999998)
ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
C10H13NO2S (211.06669580000002)
2-(6-chloro-1,2,3,4-tetrahydroisoquinolin-4-yl)ethanol
Urea, 1-allyl-3-(3-ethyl-4-thiazolin-2-ylidene)- (8CI)
CREATININE HEMISULFATE CRYSTALLINE
C4H9N3O5S (211.02629040000002)
Benzenemethanamine, 2,3,4,5,6-pentafluoro-a-methyl-, (aS)
(6-Methoxy-pyridin-3-yl)-hydrazine dihydrochloride
2-amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Ethyl 4-Fluoropiperidine-4-carboxylate Hydrochloride
C8H15ClFNO2 (211.07752920000001)
Lithium (2-chloro-5-methoxypyridin-4-yl)trihydroxyborate
(R)-2,2,2-TRIFLUORO-1-PHENYLETHANAMINE HYDROCHLORIDE
C8H9ClF3N (211.03755800000002)
3-TERT-BUTYLTHIO-2-CARBOXYPYRIDINE
C10H13NO2S (211.06669580000002)
N-(3-cyanopyridin-2-yl)-N-methylmethanesulfonamide
C8H9N3O2S (211.04154540000002)
3-(Cyclopropylmethanesulfonyl)aniline
C10H13NO2S (211.06669580000002)
N-{2-[(4-Hydroxyphenyl)sulfanyl]ethyl}acetamide
C10H13NO2S (211.06669580000002)
2-(4-Methylpiperazino)-1,3-thiazole-5-carbaldehyde
2H-1,4-Benzoxazine, 4-(chloroacetyl)-3,4-dihydro- (8CI,9CI)
(RS)-4-CARBOXY-3-HYDROXYPHENYLGLYCINE
D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D020011 - Protective Agents
3-(4-CHLORO-PHENYL)-PROPIONIMIDIC ACID ETHYL ESTER
(R)-3-(3-Fluorophenyl)-5-(hydroxymethyl)oxazolidin-2-one
C10H10FNO3 (211.06446820000002)
4-AMINO-6-FLUOROCHROMAN-4-CARBOXYLIC ACID
C10H10FNO3 (211.06446820000002)
2-AMINO-6-METHYL-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID AMIDE
3-(Dimethylphosphono)-N-methylolpropionamide
C6H14NO5P (211.06095639999998)
N-(2-AMINO-4,5,6,7-TETRAHYDROBENZO[D]THIAZOL-6-YL)ACETAMIDE
(2S)-2-acetamido-2-(4-fluorophenyl)acetic acid
C10H10FNO3 (211.06446820000002)
1-(4-(METHYLSULFONYL)PHENYL)CYCLOPROPANAMINE
C10H13NO2S (211.06669580000002)
3-[(Cyclopropylcarbonyl)amino]-2-thiophenecarboxylic acid
Caerulomycinonitrile
A pyridine alkaloid that is 2,2-bipyridine-6-carbonitrile substituted by a methoxy group at position 4. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity.
4-(3-Fluoroanilino)-4-oxobutanoic acid
C10H10FNO3 (211.06446820000002)
8-(dimethylamino)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
2,4-Dihydroxy-7-(methyloxy)-2H-1,4-benzoxazin-3(4H)-one
4-formyl-2,3-dihydro-1H-azepine-2,7-dicarboxylic acid
4,6-Dihydroxy-2-(hydroxymethyl)-3,5-dimethylbenzoate
(2S)-2-azaniumyl-3-benzylsulfanylpropanoate
C10H13NO2S (211.06669580000002)
(Z)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxyprop-2-enoic acid
4-[(Z)-3-carboxy-3-oxoprop-1-enyl]-2,3-dihydro-1H-pyrrole-2-carboxylic acid
2-Amino-3-(2,4,5-trihydroxyphenyl)prop-2-enoic acid
2-Amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid
(2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]propanoic acid
3,4,5-Trimethoxybenzoate
The conjugate base of 3,4,5-trimethoxybenzoic acid.
2-Azaniumyl-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate
m-Chlorophenylbiguanide
C8H10ClN5 (211.06246900000002)
D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D007004 - Hypoglycemic Agents > D001645 - Biguanides
2-Nitrofluorene
D004785 - Environmental Pollutants > D000393 - Air Pollutants D009676 - Noxae > D009153 - Mutagens
Gentisuric acid
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
topaquinone zwitterion
An amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of topaquinone; major structure at pH 7.3.
N-Phosphocreatine
A phosphoamino acid consisting of creatine having a phospho group attached at the primary nitrogen of the guanidino group.
Kynurenic acid (sodium)
Kynurenic acid sodium, an endogenous tryptophan metabolite, is a broad-spectrum antagonist targeting NMDA, glutamate, α7 nicotinic acetylcholine receptor. Kynurenic acid sodium is also an agonist of GPR35/CXCR8.
(2e)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)-c-hydroxycarbonimidoyl]prop-2-enoic acid
5-[(s)-amino(carboxy)methyl]-2-hydroxybenzoic acid
(2r)-2,4-dihydroxy-7-methoxy-2h-1,4-benzoxazin-3-one
4-(2-oxoethylidene)-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid
1-carbamoyl-beta-carboline
{"Ingredient_id": "HBIN002433","Ingredient_name": "1-carbamoyl-beta-carboline","Alias": "NA","Ingredient_formula": "C12H9N3O","Ingredient_Smile": "NA","Ingredient_weight": "211.22","OB_score": "NA","CAS_id": "38940-60-2","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "9233","PubChem_id": "NA","DrugBank_id": "NA"}
βetalamicacid
{"Ingredient_id": "HBIN018101","Ingredient_name": "\u03b2etalamicacid","Alias": "NA","Ingredient_formula": "C9H9NO5","Ingredient_Smile": "C1C(NC(=CC1=CC=O)C(=O)O)C(=O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT14464","TCMID_id": "2319","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(2s)-2,4-dihydroxy-7-methoxy-2h-1,4-benzoxazin-3-one
(2r)-4-formyl-2,3-dihydro-1h-azepine-2,7-dicarboxylic acid
(2s,4z)-4-(2-oxoethylidene)-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid
(6s)-6-acetyl-2h,3h,4h,6h-cyclopenta[b][1,4]thiazine-5,7-dione
methyl n-[(4-methoxyphenyl)methyl]-1-sulfanylmethanimidate
C10H13NO2S (211.06669580000002)
n-(dimethoxyphosphoryl)isopropoxycarboximidic acid
C6H14NO5P (211.06095639999998)