Exact Mass: 213.026
Exact Mass Matches: 213.026
Found 500 metabolites which its exact mass value is equals to given mass value 213.026,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Baclofen
Baclofen is a gamma-amino-butyric acid (GABA) derivative used as a skeletal muscle relaxant. Baclofen stimulates GABA-B receptors leading to decreased frequency and amplitude of muscle spasms. It is especially useful in treating muscle spasticity associated with spinal cord injury. It appears to act primarily at the spinal cord level by inhibiting spinal polysynaptic afferent pathways and, to a lesser extent, monosynaptic afferent pathways. M - Musculo-skeletal system > M03 - Muscle relaxants > M03B - Muscle relaxants, centrally acting agents D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018755 - GABA Agonists D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant D002491 - Central Nervous System Agents (R)-Baclofen (Arbaclofen) is a selective GABAB receptor agonist[1]. Baclofen, a lipophilic derivative of γ-aminobutyric acid (GABA), is an orally active, selective metabotropic GABAB receptor (GABABR) agonist. Baclofen mimics the action of GABA and produces slow presynaptic inhibition through the GABAB receptor. Baclofen has high blood brain barrier penetrance. Baclofen has the potential for muscle spasticity research[1][2][3].
OMETHOATE
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor CONFIDENCE standard compound; INTERNAL_ID 3027
Chlorpropham
D006133 - Growth Substances > D010937 - Plant Growth Regulators CONFIDENCE standard compound; INTERNAL_ID 2623 CONFIDENCE standard compound; INTERNAL_ID 8450 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
L-Aspartyl-4-phosphate
L-Aspartyl-4-phosphate belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from a reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. L-Aspartyl-4-phosphate is a very strong basic compound (based on its pKa). L-Aspartyl-4-phosphate is involved in both the lysine biosynthesis I and homoserine biosynthesis pathways. L-Aspartyl-4-phosphate is produced from a reaction between L-aspartate and ATP, with ADP as a byproduct. The reaction is catalyzed by aspartate kinase. L-Aspartyl-4-phosphate reacts with NADPH to produce phosphate, L-aspartate-semialdehyde, and NADP+. Aspartate-semialdehyde dehydrogenase catalyzes this reaction. L-Aspartyl-4-phosphate is involved in both the lysine biosynthesis I and homoserine biosynthesis pathways. D018377 - Neurotransmitter Agents > D018846 - Excitatory Amino Acids
Selenomethionine se-oxide
This compound belongs to the family of Alpha Amino Acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
Carmustine
Carmustine is a cell-cycle phase nonspecific alkylating antineoplastic agent. It is used in the treatment of brain tumors and various other malignant neoplasms. (From Martindale, The Extra Pharmacopoeia, 30th ed, p462) This substance may reasonably be anticipated to be a carcinogen according to the Fourth Annual Report on Carcinogens (NTP 85-002, 1985). (From Merck Index, 11th ed). L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AD - Nitrosoureas C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent Isolated from the common clam Mercenaria mercenaria and from Mercenaria campechiensis D009676 - Noxae > D000477 - Alkylating Agents D000970 - Antineoplastic Agents
2-amino-3-oxo-4-(phosphonooxy)butanoic acid
An alpha-amino acid that consists of 2-amino-3-oxo-4-hydroxybutanoic acid in which the hydrogen of the hydroxy function is substituted by a phospho group.
4-hydroxylamino-2,6-dinitrotoluene
4-hydroxylamino-2,6-dinitrotoluene, also known as 4-hadnt, 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-hydroxylamino-2,6-dinitrotoluene is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4-hydroxylamino-2,6-dinitrotoluene can be found in a number of food items such as elderberry, pigeon pea, tea leaf willow, and tree fern, which makes 4-hydroxylamino-2,6-dinitrotoluene a potential biomarker for the consumption of these food products.
2-hydroxylamino-4,6-dinitrotoluene
2-hydroxylamino-4,6-dinitrotoluene, also known as 2-hadnt or 4,6-dinitro-2-hydroxylaminotoluene, 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-hydroxylamino-4,6-dinitrotoluene is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-hydroxylamino-4,6-dinitrotoluene can be found in a number of food items such as rye, jujube, komatsuna, and allspice, which makes 2-hydroxylamino-4,6-dinitrotoluene a potential biomarker for the consumption of these food products.
Cetoniacytone A
A member of the class of cyclohexenones that is (1R,5S,6R)-4-amino-5-hydroxy-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one in which one of the amino hydrogens is replaced by an acetyl group.
Baclofen
M - Musculo-skeletal system > M03 - Muscle relaxants > M03B - Muscle relaxants, centrally acting agents D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018755 - GABA Agonists D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant D002491 - Central Nervous System Agents Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID B013; [MS2] KO008869 KEIO_ID B013 Baclofen, a lipophilic derivative of γ-aminobutyric acid (GABA), is an orally active, selective metabotropic GABAB receptor (GABABR) agonist. Baclofen mimics the action of GABA and produces slow presynaptic inhibition through the GABAB receptor. Baclofen has high blood brain barrier penetrance. Baclofen has the potential for muscle spasticity research[1][2][3].
3-Indoxyl sulfate
Indoxyl sulfate is a dietary protein metabolite and also a metabolite of the common amino acid tryptophan. It has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821). It is a circulating uremic toxin stimulating glomerular sclerosis and interstitial fibrosis. Indoxyl sulfate is one of the well-known substances of a group of protein-bound uremic retention solutes. Indoxyl sulfate increases the rate of progression of renal failure. In plasma, indoxyl sulfate is a protein-bound uremic solute that induces endothelial dysfunction by inhibiting endothelial proliferation and migration in vitro. Some studies suggest that indoxyl sulfate is also involved in oxidative stress. In hemodialyzed patients, serum levels of indoxyl sulfate are associated with levels of pentosidine, a marker of carbonyl and oxidative stress. In vitro, indoxyl sulfate increases reactive oxygen species (ROS) production in tubular cells and increases NAD(P)H oxidase activity in endothelial cells. Indoxyl sulfate impairs osteoblast function and induces abnormalities of bone turnover. Indoxyl sulfate strongly decreases the levels of glutathione, one of the most active antioxidant systems of the cell (PMID: 10681668 , 14681860 , 17471003 , 17403109). Indoxyl sulfate is a microbial metabolite found in Escherichia (PMID: 19946322). Indoxyl sulfate is a dietary protein metabolite, and also the metabolite of the common amino acid tryptophan. Indoxyl sulfate is a circulating uremic toxin stimulating glomerular sclerosis and interstitial fibrosis. Indoxyl sulfate is one of the well known substances of a group of protein-bound uremic retention solutes. Indoxyl sulfate increases the rate of progression of renal failure. In plasma, indoxyl sulfate is a protein-bound uremic solute that induces endothelial dysfunction by inhibiting endothelial proliferation and migration in vitro. Some studies suggest that indoxyl sulfate is also involved in oxidative stress. In hemodialyzed patients, serum levels of indoxyl sulfate are associated with levels of pentosidine, a marker of carbonyl and oxidative stress; in vitro, indoxyl sulfate increases reactive oxygen species (ROS) production in tubular cells, and increases NAD(P)H oxidase activity in endothelial cells. Indoxyl sulfate impairs osteoblst function and induces abnormalities of bone turnover. Indoxyl sulfate strongly decreases the levels of glutathione, one of the most active antioxidant systems of the cell. (PMID: 10681668, 14681860, 17471003, 17403109) [HMDB]
m-Chlorohippuric acid
m-Chlorohippuric acid is an inactive metabolite of Bupropion. The formation of m-chlorobenzoic acid involves side chain cleavage of bupropion to an acidic metabolite in humans (PMID: 3107223) [HMDB] m-Chlorohippuric acid is an inactive metabolite of Bupropion. The formation of m-chlorobenzoic acid involves side chain cleavage of bupropion to an acidic metabolite in humans (PMID: 3107223).
Droxidopa
Droxidopa is a precursor of noradrenaline that is used in the treatment of Parkinsonism. It is approved for use in Japan and is currently in trials in the U.S. The racaemic form (dl-threo-3,4-dihydroxyphenylserine) has also been used, and has been investigated in the treatment of orthostatic hypotension. There is a deficit of noradrenaline as well as of dopamine in Parkinsons disease and it has been proposed that this underlies the sudden transient freezing seen usually in advanced disease. Droxidopa (L-DOPS; SM5688) is a potent, orally active norepinephrine precursor. Droxidopa increases standing blood pressure, ameliorates symptoms of orthostatic hypotension and improves standing ability. Droxidopa has the potential for the research of neurogenic orthostatic hypotension (nOH) and alternative ADHD (attention deficit hyperactivity disorder)[1][2][3][4].
N-Lactoyl ethanolamine phosphate
N-Lactoyl ethanolamine phosphate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
6-Hydroxyindole sulfate
6-Hydroxyindole sulfate belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group. 6-Hydroxyindole sulfate has been identified in blood (PMID: 31250215).
7-Hydroxyindole sulfate
7-Hydroxyindole sulfate belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group. 7-Hydroxyindole sulfate is a uremic toxin (PMID: 30087103).
Phosphoric acid, mono(4-cyanophenyl) monomethyl ester
Methyl 2-amino-3-(4-chlorophenyl)propanoate
Indoxyl sulfate
Indoxyl sulfate is an aryl sulfate that is indoxyl in which the hydroxyl hydrogen is substituted by a sulfo group. It has a role as a human metabolite. It is a member of indoles and an aryl sulfate. A substance occurring in the urine of mammals and also in blood plasma as the normal metabolite of tryptophan. An increased urinary excretion of indican is seen in Hartnup disease from the bacterial degradation of unabsorbed tryptophan. It is functionally related to an indoxyl. It is a conjugate acid of an indoxyl sulfate(1-). Indoxyl sulfate is a natural product found in Strobilanthes cusia, Calanthe discolor, and other organisms with data available. Indoxyl sulfate is a uremic toxin. Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. Indoxyl sulfate is a dietary protein metabolite, and also the metabolite of the common amino acid tryptophan. Indoxyl sulfate is a circulating uremic toxin stimulating glomerular sclerosis and interstitial fibrosis. Indoxyl sulfate is one of the well known substances of a group of protein-bound uremic retention solutes. Indoxyl sulfate increases the rate of progression of renal failure. In plasma, indoxyl sulfate is a protein-bound uremic solute that induces endothelial dysfunction by inhibiting endothelial proliferation and migration in vitro. Some studies suggest that indoxyl sulfate is also involved in oxidative stress. In hemodialyzed patients, serum levels of indoxyl sulfate are associated with levels of pentosidine, a marker of carbonyl and oxidative stress; in vitro, indoxyl sulfate increases reactive oxygen species (ROS) production in tubular cells, and increases NAD(P)H oxidase activity in endothelial cells. Indoxyl sulfate impairs osteoblst function and induces abnormalities of bone turnover. Indoxyl sulfate strongly decreases the levels of glutathione, one of the most active antioxidant systems of the cell. (A3273, A3274, A3275, A3276).
L-DOPS
Droxidopa (L-DOPS; SM5688) is a potent, orally active norepinephrine precursor. Droxidopa increases standing blood pressure, ameliorates symptoms of orthostatic hypotension and improves standing ability. Droxidopa has the potential for the research of neurogenic orthostatic hypotension (nOH) and alternative ADHD (attention deficit hyperactivity disorder)[1][2][3][4].
5-chloro-2-(3-methoxypropyl)pyridine-4-carbaldehyde
Carbamic acid,(3-chloro-4-methylphenyl)-, ethyl ester (9CI)
ETHYL 6,7-DIHYDRO-4H-PYRANO[4,3-D]-1,3-THIAZOLE-2-CARBOXYLATE
(4-Chloro-Phenyl)-Dimethylamino-Acetic Acid Hydrochloride
2-ACETYLAMINO-4,5-DIMETHYL-THIOPHENE-3-CARBOXYLIC ACID
4-(1-Aminocyclopropyl)benzoic acid hydrochloride (1:1)
1H-Isoindole-1-carboxylic acid, 2,3-dihydro-, Methyl ester, hydrochloride
Methyl 7-chloro-2,3-dihydrobenzo[d]oxazole-2-carboxylate
D-1,2,3,4-TETRAHYDROQUINOLINE-2-CARBOXYLIC ACID HYDROCHLORIDE
N-(3,5-DIMETHYLPHENYL)-N-METHYLTHIOCARBAMOYLCHLORIDE
5-(4-FLUOROPHENYL)-1H-PYRAZOL-3-AMINE HYDROCHLORIDE
3-AMINO-3-(4-CHLORO-3-METHYL-PHENYL)-PROPIONIC ACID
4-Amino-5-chloro-2,3-dihydrobenzofuran-7-carboxylic acid
BENZO[B]THIOPHEN-2-YLMETHYL-METHYL-AMMONIUM CHLORIDE
methyl 4-cyano-5-(methylthio)thiophene-2-carboxylate
(+)-Baclofen
C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant
1-(2-Pyridinyl)-2-piperazinone hydrochloride (1:1)
droxidopa
A serine derivative that is L-serine substituted at the beta-position by a 3,4-dihydroxyphenyl group. A prodrug for noradrenalone, it is used for treatment of neurogenic orthostatic hypotension C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D002491 - Central Nervous System Agents > D018726 - Anti-Dyskinesia Agents > D000978 - Antiparkinson Agents C78272 - Agent Affecting Nervous System > C38149 - Antiparkinsonian Agent Droxidopa (L-DOPS; SM5688) is a potent, orally active norepinephrine precursor. Droxidopa increases standing blood pressure, ameliorates symptoms of orthostatic hypotension and improves standing ability. Droxidopa has the potential for the research of neurogenic orthostatic hypotension (nOH) and alternative ADHD (attention deficit hyperactivity disorder)[1][2][3][4].
5-Pyrimidinecarbonitrile,1,2,3,4-tetrahydro-2,4-dioxo-1-phenyl-
1,2,3,4-TETRAHYDROQUINOLINE-2-CARBOXYLICACIDHYDROCHLORIDE
5-(2-Amino-1-chloro-2-oxoethyl)-1,3-benzodioxole, 2-Chloro-2-[3,4-(methylenedioxy)phenyl]acetamide
4-(3-fluorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride
4-(4-FLUOROPHENYL)-1,2,3,6-TETRAHYDROPYRIDINE HYDROCHLORIDE
Benzeneacetic acid, 5-fluoro-2-nitro-, Methyl ester
2H-Benzimidazol-2-one, 4-chloro-1,3-dihydro-6-nitro-
2-(4-BROMO-3,5-DIMETHYL-1H-PYRAZOL-1-YL)ACETONITRILE
4-[(Methylsulfonyl)methyl]piperidine hydrochloride
4-(1-Aminocyclopropyl)phenylboronic acid hydrochloride
2-O-benzyl 3-O-ethyl (3S,3aS,6aR)-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-2,3-dicarboxylate
(3R)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
Hydrazinecarbothioamide,2-[(4-chlorophenyl)methylene]-
5-amino-2,3-dihydrophthalazine-1,4-dione,hydrochloride
5-Acetyl-2-methyl-4-thiazolecarboxylic acid ethyl ester
3-bromo-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium
1,2,3,4-Tetrahydroisoquinoline-1-carboxylic acid hydrochloride
methyl 3-isothiocyanato-4-methylthiophene-2-carboxylate
3-Amino-6-(aminomethyl)-1,2,4-triazin-5(4H)-one dihydrochloride
L-1,2,3,4-TETRAHYDROQUINOLINE-2-CARBOXYLIC ACID HYDROCHLORIDE
Ethyl 4-amino-2-(methylsulfanyl)pyrimidine-5-carboxylate
3-(CHLOROMETHYL)-5-(3,5-DIMETHYLISOXAZOL-4-YL)-1,2,4-OXADIAZOLE
Methyl 5-isoindolinecarboxylate hydrochloride (1:1)
7-chloro-1,2,3,5-tetrahydro-5-oxoindolizine-8-carboxylic acid
4,4,4-TRIFLUORO-2-HYDROXYLIMINO-3-OXOBUTYRIC ACID ETHYL ESTER
1,2,3,4-TETRAHYDROISOQUINOLINE-7-CARBOXYLIC ACID HYDROCHLORIDE
2-[(3-chloro-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,10-tetraen-5-yl)amino]ethanol
7-METHOXY-2,3-DIHYDROISOQUINOLIN-4(1H)-ONE HYDROCHLORIDE
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-
2-chloromethyl-3-fluoro-5-(trifluoromethyl)-pyridine
2-HYDRAZINO-5-(TRIFLUOROMETHYL)PYRIDINE HYDROCHLORIDE
(2S)-2-(2-CHLORO-6-FLUORO-3-METHYLPHENYL)PYRROLIDINE
(R)-1-(2-Chloro-6-methyl-pyrimidin-4-yl)-pyrrolidin-3-ol
2-(4-methoxycarbonyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetic acid
6-(dimethoxymethyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
(S)-2-amino-3-(4-(chloromethyl)phenyl)propanoic acid
2-(CYCLOPROPYLCARBONYL)-3,3-DI(METHYLTHIO)ACRYLONITRILE
PYRIDINE, 4-[5-(TRIFLUOROMETHYL)-1H-IMIDAZOL-2-YL]-
2-CHLORO-5-ETHYLPYRIDINE-3-CARBOXYLIC ACID ETHYL ESTER
(S)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid hydrochloride
3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
IMIDAZO[1,2-A]PYRIMIDINE-2-ACETIC ACID HYDROCHLORIDE
L-Histidinol dihydrochloride
L-Histidinol dihydrochloride is an endogenous metabolite.
METHYL 5-(2-METHOXY-2-OXOETHYL)-2-METHYLOXAZOLE-4-CARBOXYLATE
Phosphonic acid, (3-(acetylhydroxyamino)-2-hydroxypropyl)-, (R)-
o-(2,3,4,5,6-Pentafluorobenzyl)hydroxylamine
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents
2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
chlorpropham
D006133 - Growth Substances > D010937 - Plant Growth Regulators D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
2-(Dihydroxyamino)-3-(4-hydroxyphenyl)propanoic acid
(2S,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
Methyl 2-({5-nitro-2-furyl}methylene)hydrazinecarboxylate
carmustine
L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AD - Nitrosoureas C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D000477 - Alkylating Agents D000970 - Antineoplastic Agents
Arbaclofen
C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant (R)-Baclofen (Arbaclofen) is a selective GABAB receptor agonist[1].
Aspartyl phosphate
D018377 - Neurotransmitter Agents > D018846 - Excitatory Amino Acids
(2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid
An optically active form of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid having (2S)-configuration.
4-Hydroxylamino-2,6-dinitrotoluene
A member of the class of nitrotoluenes that is 2,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 4.
2-Hydroxylamino-4,6-dinitrotoluene
A member of the class of nitrotoluenes that is 4,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 2.
4-(phosphonatooxy)-L-threonine(2-)
Conjugate base of 4-(phosphonooxy)-L-threonine.
4-O-phosphonato-D-erythronate(3-)
Trianion of 4-phospho-D-erythronic acid arising from deprotonation of phosphate and carboxylic acid functions.
6-hydroxy-L-dopa
An L-alpha-amino acid that is L-dopa carrying an additional hydroxy substituent at position 6.
sulfacetamide(1-)
An organic nitrogen anion that is the conjugate base of sulfacetamide arising from deprotonation of the N-acylsulfonamide function.
