Exact Mass: 330.03653460000004
Exact Mass Matches: 330.03653460000004
Found 461 metabolites which its exact mass value is equals to given mass value 330.03653460000004,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Aurantio-obtusin
Aurantio-obtusin is a trihydroxyanthraquinone that is 1,3,7-trihydroxy-9,10-anthraquinone which is by methoxy groups at positions 2 and 8, and by a methyl group at position 6. Aurantio-obtusin is a natural product found in Senna obtusifolia and Senna tora with data available. Aurantio-obtusin is an anthraquinone isolated from Semen Cassiae, with anti-Inflammatory, anti-oxidative, anti-coagulating and anti-hypertension activities[1][2][3]. Aurantio-obtusin relaxes systemic arteries through endothelial PI3K/AKT/eNOS-dependent signaling pathway in rats, thus acts as a new potential vasodilator[2]. Aurantio-obtusin inhibits allergic responses in IgE-mediated mast cells and anaphylactic models and is potential for treatment for allergy-related diseases[3]. Aurantio-obtusin is an anthraquinone isolated from Semen Cassiae, with anti-Inflammatory, anti-oxidative, anti-coagulating and anti-hypertension activities[1][2][3]. Aurantio-obtusin relaxes systemic arteries through endothelial PI3K/AKT/eNOS-dependent signaling pathway in rats, thus acts as a new potential vasodilator[2]. Aurantio-obtusin inhibits allergic responses in IgE-mediated mast cells and anaphylactic models and is potential for treatment for allergy-related diseases[3].
3,7-Dimethylquercetin
3,4,5-trihydroxy-3,7-dimethoxyflavone is a dimethoxyflavone that the 3,7-di-O-methyl derivative of quercetin. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and a metabolite. It is a trihydroxyflavone and a dimethoxyflavone. It is functionally related to a quercetin. It is a conjugate acid of a 3,4,5-trihydroxy-3,7-dimethoxyflavone(1-). 3,7-Di-O-methylquercetin is a natural product found in Wollastonia biflora, Psiadia viscosa, and other organisms with data available. 3,7-Dimethylquercetin is found in beer. 3,7-Dimethylquercetin is isolated from various plants including many Asteraceae [CCD Isolated from various plants including many Asteraceae [CCD]. 3,7-Dimethylquercetin is found in beer and grape wine. A dimethoxyflavone that the 3,7-di-O-methyl derivative of quercetin.
Aflatoxin G2
Aflatoxin G2 is a minor mycotoxin produced by Aspergillus flavus and Aspergillus parasiticus (Hugo Vanden Bossche, D.W.R. Mackenzie and G. Cauwenbergh. Aspergillus and Aspergillosis, 1987). D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D000348 - Aflatoxins
Furosemide
C12H11ClN2O5S (330.00771860000003)
Furosemide or frusemide is a loop diuretic used in the treatment of congestive heart failure and edema. It is most commonly marketed by Aventis Pharma under the brand name Lasix. It has also been used to prevent thoroughbred race horses from bleeding through the nose during races. An antibiotic isolated from the fermentation broth of Fusidium coccineum. (From Merck Index, 11th ed) It acts by inhibiting translocation during protein synthesis. Potential contaminant in cows milk arising from its use in dairy cattle for the treatment of physiological parturient edema D045283 - Natriuretic Agents > D004232 - Diuretics > D049994 - Sodium Potassium Chloride Symporter Inhibitors C - Cardiovascular system > C03 - Diuretics > C03C - High-ceiling diuretics > C03CA - Sulfonamides, plain C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49184 - Loop Diuretic D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D000890 - Anti-Infective Agents > D013424 - Sulfanilamides D049990 - Membrane Transport Modulators Furosemide is a potent and orally active inhibitor of Na+/K+/2Cl-?(NKCC) cotransporter, NKCC1 and NKCC2[1].?Furosemide is also a GABAA?receptors antagonist and displays 100-fold selectivity for?α6-containing receptors than?α1-containing receptors. Furosemide acts as a loop diuretic and used for the study of congestive heart failure, hypertension and edema[2].
(±)-Fenarimol
CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9386; ORIGINAL_PRECURSOR_SCAN_NO 9383 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4478; ORIGINAL_PRECURSOR_SCAN_NO 4475 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9454; ORIGINAL_PRECURSOR_SCAN_NO 9451 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4990; ORIGINAL_PRECURSOR_SCAN_NO 4987 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4961; ORIGINAL_PRECURSOR_SCAN_NO 4959 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4563; ORIGINAL_PRECURSOR_SCAN_NO 4561 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9431; ORIGINAL_PRECURSOR_SCAN_NO 9426 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4978; ORIGINAL_PRECURSOR_SCAN_NO 4977 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9464; ORIGINAL_PRECURSOR_SCAN_NO 9462 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9492; ORIGINAL_PRECURSOR_SCAN_NO 9490 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9499; ORIGINAL_PRECURSOR_SCAN_NO 9498 (±)-Fenarimol is an Agricultural and horticultural fungicide. Agricultural and horticultural fungicide D016573 - Agrochemicals D010575 - Pesticides
Malathion
Malathion is only found in individuals that have used or taken this drug. It is a wide spectrum aliphatic organophosphate insecticide widely used for both domestic and commercial agricultural purposes. [PubChem]Malathion is a nonsystemic, wide-spectrum organophosphate insecticide. It inhibits acetylcholinesterase activity of most eukaryotes. Malathion is toxic to aquatic organisms, but has a relatively low toxicity for birds and mammals. The major metabolites of malathion are mono- and di-carboxylic acid derivatives, and malaoxon is a minor metabolite. However, it is malaoxon that is the strongest cholinesterase inhibitor. Cholinesterases catalyze the hydrolysis of the neurotransmitter acetylcholine into choline and acetic acid, a reaction necessary to allow a cholinergic neuron to return to its resting state after activation. Because of its essential function, chemicals that interfere with the action of cholinesterase are potent neurotoxins, causing muscle spasms and ultimately death. P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03A - Ectoparasiticides, incl. scabicides D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals
Tricin
[Raw Data] CBA24_Tricin_neg_50eV_1-6_01_1424.txt [Raw Data] CBA24_Tricin_pos_50eV_1-6_01_1397.txt [Raw Data] CBA24_Tricin_neg_10eV_1-6_01_1368.txt [Raw Data] CBA24_Tricin_pos_40eV_1-6_01_1396.txt [Raw Data] CBA24_Tricin_pos_20eV_1-6_01_1394.txt [Raw Data] CBA24_Tricin_neg_30eV_1-6_01_1422.txt [Raw Data] CBA24_Tricin_neg_20eV_1-6_01_1421.txt [Raw Data] CBA24_Tricin_pos_10eV_1-6_01_1357.txt [Raw Data] CBA24_Tricin_pos_30eV_1-6_01_1488.txt [Raw Data] CBA24_Tricin_neg_40eV_1-6_01_1423.txt Tricin is a natural flavonoid present in large amounts in Triticum aestivum. Tricin can inhibit human cytomegalovirus (HCMV) replication by inhibiting CDK9. Tricin inhibits the proliferation and invasion of C6 glioma cells via the upregulation of focal-adhesion-finase (FAK)-targeting microRNA-7[1][2][3]. Tricin is a natural flavonoid present in large amounts in Triticum aestivum. Tricin can inhibit human cytomegalovirus (HCMV) replication by inhibiting CDK9. Tricin inhibits the proliferation and invasion of C6 glioma cells via the upregulation of focal-adhesion-finase (FAK)-targeting microRNA-7[1][2][3].
Pyrroloquinoline quinone
Enzymes containing PQQ are called quinoproteins. PQQ and quinoproteins play a role in the redox metabolism and structural integrity of cells and tissues [PMID:2558842]. It was reported that aminoadipate semialdehyde dehydrogenase (AASDH) might also use PQQ as a cofactor, suggesting a possibility that PQQ is a vitamin in mammals. [PMID:12712191]. Believed to be a mammalian redox-cofactor vitamin (B group). Widely distributed in various foods such as vegetables and meat. Methoxatin is found in animal foods and green vegetables. Pyrroloquinoline quinone (PQQ), a redox co-factor, is an anionic, redox-cycling orthoquinone. Pyrroloquinoline quinone is isolated from cultures of methylotropic bacteria and tissues of mammals. Pyrroloquinoline quinone is an essential nutrient for mammals and is important for immune function[1][2].
3,5-Cyclic IMP
C10H11N4O7P (330.03653460000004)
A 3,5-cyclic purine nucleotide having hypoxanthine as the nucleobase.
Cirsiliol
Cirsiliol, also known as 3,4,5-trihydroxy-6,7-dimethoxyflavone or 6,7-dimethoxy-5,3,4-trihydroxyflavone, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, cirsiliol is considered to be a flavonoid lipid molecule. Cirsiliol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cirsiliol can be found in common sage and lemon verbena, which makes cirsiliol a potential biomarker for the consumption of these food products. Cirsiliol is a potent and selective 5-lipoxygenase inhibitor and a competitive low affinity benzodiazepine receptor ligand. Cirsiliol is a potent and selective 5-lipoxygenase inhibitor and a competitive low affinity benzodiazepine receptor ligand. Cirsiliol is a potent and selective 5-lipoxygenase inhibitor and a competitive low affinity benzodiazepine receptor ligand.
N-(3-(Trifluoromethyl)phenyl)-N'-(2-hydroxy-5-chlorophenyl)urea
Aluminium acetoacetate
A - Alimentary tract and metabolism > A02 - Drugs for acid related disorders > A02A - Antacids > A02AB - Aluminium compounds
almecillin
A penicillin where the side-chain N-acyl group is specified as allylmercaptoacetyl. Antibiotic isolated from Penicillium chrysogenum. C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic
Caryatin
Caryatin is a member of flavonoids and an ether. Caryatin is a natural product found in Aeonium decorum, Aeonium lindleyi, and other organisms with data available. Isolated from pecan nuts Carya pecan. 3,5-Dimethylquercetin is found in pecan nut and nuts. Caryatin is found in nuts. Caryatin is isolated from pecan nuts Carya pecan.
Prudomestin
Prudomestin is a hydroxyflavan. Prudomestin is a natural product found in Zanthoxylum acanthopodium and Prunus domestica with data available. Prudomestin is found in european plum. Prudomestin is isolated from heartwood of Prunus domestica (plum Isolated from heartwood of Prunus domestica (plum). Prudomestin is found in fruits and european plum. Prudomestin, isolated from the heartwood of Prunus domestica, shows potent xanthine oxidase (XO) inhibitory activity (IC50≈6?μM)[1][2].
Aflatoxin M2
Trace mycotoxin of Aspergillus flavus [CCD].Aflatoxins are naturally occurring mycotoxins that are produced by many species of Aspergillus, a fungus, most notably Aspergillus flavus and Aspergillus parasiticus. Aflatoxins are toxic and among the most carcinogenic substances known. Aflatoxin M2 is a metabolite of aflatoxin B2 in milk of cattle fed on contaminated foods. (Wikipedia) D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D000348 - Aflatoxins
Trifolian
Trifolian is found in herbs and spices. Trifolian is isolated from roots of Trifolium pratense (red clover). Isolated from roots of Trifolium pratense (red clover). Trifolian is found in tea and herbs and spices.
3',4'-Di-O-methylquercetin
3,4-Di-O-methylquercetin is found in beverages. 3,4-Di-O-methylquercetin is isolated from Dillenia indica (elephant apple). Isolated from Dillenia indica (elephant apple). 3,4-Dimethylquercetin is found in beverages and fruits.
Demethoxysudachitin
Demethoxysudachitin is found in citrus. Demethoxysudachitin is isolated from Citrus sudachi and Mentha piperit
Pilosin
Pilosin is found in herbs and spices. Pilosin is a constituent of Ocimum americanum var. pilosum and Ocimum x citriodorum (lemon basil). Constituent of Ocimum americanum variety pilosum and Ocimum x citriodorum (lemon basil). Pilosin is found in herbs and spices. Jaceosidin is a flavonoid isolated from Artemisia vestita, induces apoptosis in cancer cells, activates Bax and down-regulates Mcl-1 and c-FLIP expression[1]. Jaceosidin exhibits anti-cancer[2], anti-inflammatory activities, decreases leves of inflammatory markers, and suppresses COX-2 expression and NF-κB activation[3]. Jaceosidin is a flavonoid isolated from Artemisia vestita, induces apoptosis in cancer cells, activates Bax and down-regulates Mcl-1 and c-FLIP expression[1]. Jaceosidin exhibits anti-cancer[2], anti-inflammatory activities, decreases leves of inflammatory markers, and suppresses COX-2 expression and NF-κB activation[3].
1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone
1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone is found in coffee and coffee products. 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone is isolated from roots of Cassia tora (charota). Isolated from roots of Cassia tora (charota). 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone is found in coffee and coffee products, herbs and spices, and pulses.
Cicerin
Cicerin is found in pulses. Cicerin is a constituent of Cicer arietinum (chickpea). Constituent of Cicer arietinum (chickpea). Cicerin is found in pulses.
Aflatoxin B2a
Aflatoxin B2a is a metabolite of Aspergillus flavus and Aspergillus parasiticus (Hugo Vanden Bossche, D.W.R. Mackenzie and G. Cauwenbergh. Aspergillus and Aspergillosis, 1987). Metabolite of Aspergillus flavus
2,3-Di-O-methylellagic acid
2,3-Di-O-methylellagic acid is found in fats and oils. 2,3-Di-O-methylellagic acid is a constituent of the Chinese tallowtree (Sapium sebiferum). Constituent of the Chinese tallowtree (Sapium sebiferum). 2,3-Dimethylellagic acid is found in fats and oils.
3,4-Dihydroxyphenacyl caffeate
3,4-Dihydroxyphenacyl caffeate is found in green vegetables. 3,4-Dihydroxyphenacyl caffeate is a constituent of the rhizomes of Petasites japonicus (sweet coltsfoot)
Inosine 2',3'-cyclic phosphate
C10H11N4O7P (330.03653460000004)
Inosine-2′,3′-cyclic phosphate is a cyclic nucleotide. A cyclic nucleotide is any nucleotide in which the phosphate group is bonded to two of the sugars hydroxyl groups, forming a cyclical or ring structure. 2,3 cyclic IMP is a substrate for 2,3-cyclic-nucleotide 3-phosphodiesterase (EC 3.1.4.37). This enzyme (also called CNP) catalyzes the chemical reaction: nucleoside 2,3-cyclic phosphate + H2O <-> nucleoside 2-phosphate. CNP is a myelin-associated enzyme that makes up 4\\% of total CNS myelin protein, and is thought to undergo significant age-associated changes. The absence of CNP causes axonal swelling and neuronal degeneration. The biological role of cyclic 2,3 monophosphates is not clear, although it is thought to have something to do with neuronal stasis or development.
Blighinone
Blighinone is found in fruits. Quinone from the fruit pulp of Blighia sapida (akee apple
2,8-Di-O-methylellagic acid
2,8-Di-O-methylellagic acid is found in fruits. 2,8-Di-O-methylellagic acid is a constituent of the Java plum (Eugenia jambolana). Constituent of the Java plum (Eugenia jambolana). 2,8-Dimethylellagic acid is found in fruits.
5,7-Dihydroxy-8,4'-dimethoxyisoflavone
5,7-Dihydroxy-8,4-dimethoxyisoflavone is a polyphenol metabolite detected in biological fluids (PMID: 20428313). A polyphenol metabolite detected in biological fluids [PhenolExplorer]
5-Hydroxydantrolene
5-Hydroxydantrolene is a metabolite of dantrolene. Dantrolene sodium is a muscle relaxant that acts by abolishing excitation-contraction coupling in muscle cells, probably by action on the ryanodine receptor. It is the only specific and effective treatment for malignant hyperthermia, a rare, life-threatening disorder triggered by general anesthesia. (Wikipedia)
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
C13H14O10 (330.05869440000004)
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4-dihydroxybenzoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
C13H14O10 (330.05869440000004)
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4-dihydroxybenzoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
C13H14O10 (330.05869440000004)
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,4-dihydroxybenzoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
6-(2-carboxy-5-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
C13H14O10 (330.05869440000004)
6-(2-carboxy-5-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,4-dihydroxybenzoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
6-(3-carboxy-5-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
C13H14O10 (330.05869440000004)
6-(3-carboxy-5-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,5-dihydroxybenzoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
C13H14O10 (330.05869440000004)
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3-dihydroxybenzoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
6-(2-carboxy-6-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
C13H14O10 (330.05869440000004)
6-(2-carboxy-6-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3-dihydroxybenzoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
6-(3-carboxy-4-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
C13H14O10 (330.05869440000004)
6-(3-carboxy-4-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,5-dihydroxybenzoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
6-(2-carboxy-4-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
C13H14O10 (330.05869440000004)
6-(2-carboxy-4-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,5-dihydroxybenzoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
(2r)-(4-Chlorophenyl)[3-(Trifluoromethyl)phenoxy]ethanoic Acid
C15H10ClF3O3 (330.02705360000004)
5-Hydroxy Dantrolene
Almecillin
Mivotilate
C26170 - Protective Agent > C2081 - Hepatoprotective Agent
Pirazolac
C17H12ClFN2O2 (330.05712939999995)
6-Hydroxykaempferol 3,6-dimethylether
6-hydroxykaempferol 3,6-dimethylether, also known as 4,5,7-trihydroxy-3,6-dimethoxyflavone, is a member of the class of compounds known as 6-o-methylated flavonoids. 6-o-methylated flavonoids are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, 6-hydroxykaempferol 3,6-dimethylether is considered to be a flavonoid lipid molecule. 6-hydroxykaempferol 3,6-dimethylether is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-hydroxykaempferol 3,6-dimethylether can be found in sweet cherry, which makes 6-hydroxykaempferol 3,6-dimethylether a potential biomarker for the consumption of this food product.
Frusemide
C12H11ClN2O5S (330.00771860000003)
D045283 - Natriuretic Agents > D004232 - Diuretics > D049994 - Sodium Potassium Chloride Symporter Inhibitors C - Cardiovascular system > C03 - Diuretics > C03C - High-ceiling diuretics > C03CA - Sulfonamides, plain C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49184 - Loop Diuretic D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D000890 - Anti-Infective Agents > D013424 - Sulfanilamides CONFIDENCE standard compound; EAWAG_UCHEM_ID 2600 D049990 - Membrane Transport Modulators Furosemide is a potent and orally active inhibitor of Na+/K+/2Cl-?(NKCC) cotransporter, NKCC1 and NKCC2[1].?Furosemide is also a GABAA?receptors antagonist and displays 100-fold selectivity for?α6-containing receptors than?α1-containing receptors. Furosemide acts as a loop diuretic and used for the study of congestive heart failure, hypertension and edema[2].
Oprea1_264874
3,3-Di-O-methylellagic acid is a natural product found in Kunzea ambigua, Lagerstroemia speciosa, and other organisms with data available.
5U4Y68G678
Jaceosidin is a trihydroxyflavone that is flavone with hydroxy groups at positions 5, 7 and 4 and methoxy groups at positions 3 and 6. Isolated from Salvia tomentosa and Artemisia asiatica, it exhibits anti-allergic, anti-inflammatory and apoptosis inducing activties. It has a role as a metabolite, an anti-inflammatory agent, an apoptosis inducer, an anti-allergic agent and an antineoplastic agent. It is a trihydroxyflavone and a dimethoxyflavone. Jaceosidin is a natural product found in Eupatorium capillifolium, Eupatorium leucolepis, and other organisms with data available. A trihydroxyflavone that is flavone with hydroxy groups at positions 5, 7 and 4 and methoxy groups at positions 3 and 6. Isolated from Salvia tomentosa and Artemisia asiatica, it exhibits anti-allergic, anti-inflammatory and apoptosis inducing activties. Jaceosidin is a flavonoid isolated from Artemisia vestita, induces apoptosis in cancer cells, activates Bax and down-regulates Mcl-1 and c-FLIP expression[1]. Jaceosidin exhibits anti-cancer[2], anti-inflammatory activities, decreases leves of inflammatory markers, and suppresses COX-2 expression and NF-κB activation[3]. Jaceosidin is a flavonoid isolated from Artemisia vestita, induces apoptosis in cancer cells, activates Bax and down-regulates Mcl-1 and c-FLIP expression[1]. Jaceosidin exhibits anti-cancer[2], anti-inflammatory activities, decreases leves of inflammatory markers, and suppresses COX-2 expression and NF-κB activation[3].
Iristectorigenin
Iristectorigenin B is a natural product found in Iris japonica, Sophora tomentosa, and other organisms with data available. Iristectorigenin B (Iristectrigenin B) is a liver X receptor (LXR) modulator. Iristectrigenin B stimulates the transcriptional activity of both LXR-α and LXR-β[1]. Iristectorigenin B (Iristectrigenin B) is a liver X receptor (LXR) modulator. Iristectrigenin B stimulates the transcriptional activity of both LXR-α and LXR-β[1]. Iristectorigenin B (Iristectrigenin B) is a liver X receptor (LXR) modulator. Iristectrigenin B stimulates the transcriptional activity of both LXR-α and LXR-β[1].
5-Methoxypeltogynone
5-Methoxymopanone
6-Hydroxyluteolin 7,3-dimethyl ether
Hypolaetin 8,3-dimethyl ether
6-Hydroxykaempferol 3,6-dimethylether
6-hydroxykaempferol 3,6-dimethylether, also known as 4,5,7-trihydroxy-3,6-dimethoxyflavone, is a member of the class of compounds known as 6-o-methylated flavonoids. 6-o-methylated flavonoids are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, 6-hydroxykaempferol 3,6-dimethylether is considered to be a flavonoid lipid molecule. 6-hydroxykaempferol 3,6-dimethylether is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-hydroxykaempferol 3,6-dimethylether can be found in sweet cherry, which makes 6-hydroxykaempferol 3,6-dimethylether a potential biomarker for the consumption of this food product.
6-Hydroxykaempferol 3,7-dimethyl ether
6-Hydroxykaempferol 5,6-dimethyl ether
3,5,6-Trihydroxy-7,4-dimethoxyflavone
Herbacetin 7,8-dimethyl ether
3,5,2-Trihydroxy-7,5-dimethoxyflavone
Quercetin 3,4-dimethyl ether
A dimethoxyflavone that is the 3,4-dimethyl ether derivative of quercetin. Isolated from Combretum quadrangulare, it exhibits antineoplastic activity.
Quercetin 5,3-dimethyl ether
Rhamnazin
Rhamnacene is a dimethoxyflavone that is quercetin in which the hydroxy groups at the 3 and 7 positions have been replaced by methoxy groups. It has a role as a plant metabolite and an antineoplastic agent. It is a dimethoxyflavone, a trihydroxyflavone, an aromatic ether and a member of phenols. It is functionally related to a quercetin. It is a conjugate acid of a rhamnacene-3-olate. Rhamnazin is a natural product found in Ammi visnaga, Nymphoides indica, and other organisms with data available. A dimethoxyflavone that is quercetin in which the hydroxy groups at the 3 and 7 positions have been replaced by methoxy groups. Rhamnazin, also known as 3,7-dimethylquercetin or 3,5,4-trihydroxy-7,3-dimethoxyflavone, is a member of the class of compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, rhamnazin is considered to be a flavonoid lipid molecule. Rhamnazin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Rhamnazin can be synthesized from quercetin. Rhamnazin can also be synthesized into viscumneoside VII and viscumneoside IV. Rhamnazin can be found in lemon balm, which makes rhamnazin a potential biomarker for the consumption of this food product. Rhamnazin is an O-methylated flavonol, a type of chemical compound. It can be found in Rhamnus petiolaris, a buckthorn plant endemic to Sri Lanka .
Ombuin
Ombuin is a dimethoxyflavone that is quercetin in which the hydroxy groups at positions 7 and 4 are replaced by methoxy groups. Isolated from Cyperus teneriffae, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a trihydroxyflavone, a member of flavonols and a dimethoxyflavone. It is functionally related to a quercetin. It is a conjugate acid of a 7,4-O-dimethylquercetin 3-olate. Ombuin is a natural product found in Chromolaena odorata, Clausena dunniana, and other organisms with data available. A dimethoxyflavone that is quercetin in which the hydroxy groups at positions 7 and 4 are replaced by methoxy groups. Isolated from Cyperus teneriffae, it exhibits anti-inflammatory activity. Ombuin, isolated from Zanthoxylum armatum, displays broad spectrum antibacterial effect with MIC ranges from 125 to 500 μg/mL[1]. Ombuin, isolated from Zanthoxylum armatum, displays broad spectrum antibacterial effect with MIC ranges from 125 to 500 μg/mL[1].
7,8,4-Trihydroxy-3,3-dimethoxyflavone
5,7,2-Trihydroxy-6,8-dimethoxyflavone
Isothymusin
Isothymusin, also known as 6,7-dimethoxy-5,8,4-trihydroxyflavone, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, isothymusin is considered to be a flavonoid lipid molecule. Isothymusin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Isothymusin can be found in sour cherry, which makes isothymusin a potential biomarker for the consumption of this food product. Isothymusin is a natural product found in Prunus cerasus, Ocimum americanum, and other organisms with data available.
5,6,7-Trihydroxy-8,4-dimethoxyflavone
5,4,5-Trihydroxy-6,2-dimethoxyflavone
6,7,4-Trihydroxy-3,5-dimethoxyflavone
6-Hydroxykaempferol 3,4-dimethyl ether
5,7,8-Trihydroxy-3,4-dimethoxyflavone
1,3,5-Trihydroxy-2-methoxy-6-(methoxymethyl)anthraquinone
Jaceosidin
Jaceosidin, also known as 4,5,7-trihydroxy-3,6-dimethoxyflavone, is a member of the class of compounds known as 6-o-methylated flavonoids. 6-o-methylated flavonoids are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, jaceosidin is considered to be a flavonoid lipid molecule. Jaceosidin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Jaceosidin can be found in lemon verbena, which makes jaceosidin a potential biomarker for the consumption of this food product. Jaceosidin is a flavonoid isolated from Artemisia vestita, induces apoptosis in cancer cells, activates Bax and down-regulates Mcl-1 and c-FLIP expression[1]. Jaceosidin exhibits anti-cancer[2], anti-inflammatory activities, decreases leves of inflammatory markers, and suppresses COX-2 expression and NF-κB activation[3]. Jaceosidin is a flavonoid isolated from Artemisia vestita, induces apoptosis in cancer cells, activates Bax and down-regulates Mcl-1 and c-FLIP expression[1]. Jaceosidin exhibits anti-cancer[2], anti-inflammatory activities, decreases leves of inflammatory markers, and suppresses COX-2 expression and NF-κB activation[3].
7,3,4-Trihydroxy-3,8-dimethoxyflavone
A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 7, 3 and 4 and methoxy groups at positions 3 and 8. Isolated from Mimosa diplotricha, it exhibits cytotoxic activity against human cancer cell lines.
Iristectorigenin B
Iristectorigenin A is a natural product found in Iris japonica, Sophora tomentosa, and other organisms with data available. Iristectorigenin A is a natural isoflavone isolated from B. chinensis rhizomes. Iristectorigenin A shows antioxidant activity[1][2]. Iristectorigenin A is a natural isoflavone isolated from B. chinensis rhizomes. Iristectorigenin A shows antioxidant activity[1][2].
Cirsiliol
Cirsiliol is a dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5, 3 and 4 respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a dimethoxyflavone. It is functionally related to a flavone. Cirsiliol is a natural product found in Teucrium montanum, Thymus herba-barona, and other organisms with data available. A dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5, 3 and 4 respectively. Cirsiliol is a potent and selective 5-lipoxygenase inhibitor and a competitive low affinity benzodiazepine receptor ligand. Cirsiliol is a potent and selective 5-lipoxygenase inhibitor and a competitive low affinity benzodiazepine receptor ligand. Cirsiliol is a potent and selective 5-lipoxygenase inhibitor and a competitive low affinity benzodiazepine receptor ligand.
Prudomestin
Prudomestin, isolated from the heartwood of Prunus domestica, shows potent xanthine oxidase (XO) inhibitory activity (IC50≈6?μM)[1][2].
Quercetin 3,7-dimethyl ether
Remerin
Tricin
3,5-di-O-methyltricetin is the 3,5-di-O-methyl ether of tricetin. Known commonly as tricin, it is a constituent of rice bran and has been found to potently inhibit colon cancer cell growth. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a metabolite. It is a trihydroxyflavone, a dimethoxyflavone and a member of 3-methoxyflavones. It is functionally related to a tricetin. It is a conjugate acid of a 3,5-di-O-methyltricetin(1-). Tricin is a natural product found in Carex fraseriana, Smilax bracteata, and other organisms with data available. See also: Arnica montana Flower (part of); Elymus repens root (part of). The 3,5-di-O-methyl ether of tricetin. Known commonly as tricin, it is a constituent of rice bran and has been found to potently inhibit colon cancer cell growth. Isolated from Triticum dicoccum (emmer). Tricin 5-diglucoside is found in wheat and cereals and cereal products. From leaves of Oryza sativa (rice). 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4h-chromen-4-one, also known as 3,5-O-dimethyltricetin or 5,7,4-trihydroxy-3,5-dimethoxy-flavone, is a member of the class of compounds known as 3-o-methylated flavonoids. 3-o-methylated flavonoids are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Thus, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4h-chromen-4-one is considered to be a flavonoid lipid molecule. 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4h-chromen-4-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4h-chromen-4-one can be synthesized from tricetin. 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4h-chromen-4-one is also a parent compound for other transformation products, including but not limited to, tricin 7-O-glucoside, 4-O-beta-glucosyl-7-O-(6-O-sinapoylglucosyl)tricin, and tricin 7-O-(6-O-malonyl)-beta-D-glucopyranoside. 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4h-chromen-4-one can be found in barley, common wheat, oat, and rice, which makes 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4h-chromen-4-one a potential biomarker for the consumption of these food products. Tricin is a natural flavonoid present in large amounts in Triticum aestivum. Tricin can inhibit human cytomegalovirus (HCMV) replication by inhibiting CDK9. Tricin inhibits the proliferation and invasion of C6 glioma cells via the upregulation of focal-adhesion-finase (FAK)-targeting microRNA-7[1][2][3]. Tricin is a natural flavonoid present in large amounts in Triticum aestivum. Tricin can inhibit human cytomegalovirus (HCMV) replication by inhibiting CDK9. Tricin inhibits the proliferation and invasion of C6 glioma cells via the upregulation of focal-adhesion-finase (FAK)-targeting microRNA-7[1][2][3].
4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-benzofuranone
1-(4-Brom-phenyl)-4-phenyl-butan-1,2,4-trion|1-(4-bromo-phenyl)-4-phenyl-butane-1,2,4-trione
1,2,7-trihydroxy-6 ,8-dimethoxy-3-methylanthraqu inone
(+)-(6S,8R,9R)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro<5.5>undec-3-en-2-one|(+)-(6S,8R,9R)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-2-one|(8R,9R)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro<5.5>undec-3-en-2-one|(8R,9R)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-2-one
C15H20BrClO (330.03859600000004)
4,5,8-trihydroxy-3,7-dimethoxyflavone|5,8,4-trihydroxy-7,3-dimethoxyflavone
Hurgadenyne|Hurgadenyne (rel.(1S,3R,4S)-4-(1-bromonona-3,6-cis,cis-dien-8-ynyl)-2-chloro-3-ethyl-1,2,3,4-tetrahydrofuran)|Hurgadenyne [rel.(1S,3R,4S)-4-(1-bromonona-3,6-cis,cis-dien-8-ynyl)-2-chloro-3-ethyl-1,2,3,4-tetrahydrofuran]
C15H20BrClO (330.03859600000004)
4-(4-Brom-phenyl)-1-phenyl-butan-1,2,4-trion|4-(4-bromo-phenyl)-1-phenyl-butane-1,2,4-trione
6-Me ether-3-(3,4-Dihydroxybenzylidene)-5,6,7-trihydroxy-4-chromanone
7-methylcapillarisin|capillartemisin-7-methyl ether
Aflatoxin B2a
2,7-dihydroxy-3-(3-methoxy-4-hydroxy)-5-methoxyisoflavone
9,10-Anthracenedione, 1,3,5-trihydroxy-4,7-dimethoxy-2-methyl-
2,2-Dimethoxy-3,3-dihydroxy-5,5-oxygen-6,6-biphenylformic anhydride
7,8,9-Trimethoxy-10H-1,3-dioxolo[4,5-b]xanthen-10-one
(3R,4S)-3-acetyl-5,7-dihydroxy-4-(3,4-dihydroxyphenyl)-3,4-dihydroisocoumarin|phayomphenol B1
COC1=CC(OC)=C2C(=O)C(=COC2=C1)C1=CC(O)=C(O)C(O)=C1
4,8-Dihydroxy-6-(2-hydroxyethyl)-9-oxo-9H-xanthene-1-carboxylic acid methyl ester
2-(2,3-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one|loasin A
C1=CC(OC)=CC=C1CCC1=CC(=O)C2=CC(O)=CC(Cl)=C2O1
C18H15ClO4 (330.06588200000004)
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-
1-Methyl-3,6,7,8-tetrahydroxy-anthrachinon-2-carbonsaeure (Ceroalbolinsaeure)|Ceroalbolinsaeure
3,5,6,7,8-Pentahydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
1,4,5,7-Tetrahydroxy-2-(1-hydroxypropyl)anthraquinone
7-Me ether-3-(3,4-Dihydroxybenzylidene)-5,7,8-trihydroxy-4-chromanone
1,2-Dimethoxy-3,5,8-trihydroxy-6-methyl-9,10-anthraquinone
3,4,10-trihydroxy-8-methoxy-6,12-dioxab enz[a)anthracen-7(5h,6h,12ah)-one
1,5,7-Trihydroxy-2-methyl-4,6-dimethoxyanthracene-9,10-dione
O=C1C(C=CC=CC(C)=O)=C(O)C(=O)C2=C(O)C(OC)=CC(O)=C21
NCI60_032209
Desmethoxycentaureidin is a natural product found in Centaurea bracteata, Centaurea cineraria, and other organisms with data available.
3,3-Dimethylquercetin
3,3-dimethylquercetin is a dimethoxyflavone that is quercetin in which the hydroxy groups at position 3 and 3 have been replaced by methoxy groups. It has been isolated from several plant species and exhibits anti-bacterial and anti-cancer properties. It has a role as a plant metabolite, an antibacterial agent, an antineoplastic agent and an apoptosis inducer. It is a trihydroxyflavone, a dimethoxyflavone and a member of 3-methoxyflavones. It is functionally related to a quercetin. Quercetin 3,3-dimethyl ether is a natural product found in Psiadia viscosa, Cleome amblyocarpa, and other organisms with data available. A dimethoxyflavone that is quercetin in which the hydroxy groups at position 3 and 3 have been replaced by methoxy groups. It has been isolated from several plant species and exhibits anti-bacterial and anti-cancer properties.
furosemide
C12H11ClN2O5S (330.00771860000003)
D045283 - Natriuretic Agents > D004232 - Diuretics > D049994 - Sodium Potassium Chloride Symporter Inhibitors C - Cardiovascular system > C03 - Diuretics > C03C - High-ceiling diuretics > C03CA - Sulfonamides, plain C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49184 - Loop Diuretic D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D000890 - Anti-Infective Agents > D013424 - Sulfanilamides D049990 - Membrane Transport Modulators CONFIDENCE standard compound; INTERNAL_ID 635; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3731; ORIGINAL_PRECURSOR_SCAN_NO 3727 CONFIDENCE standard compound; INTERNAL_ID 635; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3749; ORIGINAL_PRECURSOR_SCAN_NO 3747 CONFIDENCE standard compound; INTERNAL_ID 635; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3780; ORIGINAL_PRECURSOR_SCAN_NO 3777 CONFIDENCE standard compound; INTERNAL_ID 635; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3741; ORIGINAL_PRECURSOR_SCAN_NO 3739 CONFIDENCE standard compound; INTERNAL_ID 635; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3729; ORIGINAL_PRECURSOR_SCAN_NO 3727 CONFIDENCE standard compound; INTERNAL_ID 635; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3727; ORIGINAL_PRECURSOR_SCAN_NO 3723 CONFIDENCE standard compound; INTERNAL_ID 2692 CONFIDENCE standard compound; INTERNAL_ID 4078 CONFIDENCE standard compound; INTERNAL_ID 8501 Furosemide is a potent and orally active inhibitor of Na+/K+/2Cl-?(NKCC) cotransporter, NKCC1 and NKCC2[1].?Furosemide is also a GABAA?receptors antagonist and displays 100-fold selectivity for?α6-containing receptors than?α1-containing receptors. Furosemide acts as a loop diuretic and used for the study of congestive heart failure, hypertension and edema[2].
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
Aflatoxin G2
Aflatoxin G2 is a natural product found in Aspergillus nomiae, Glycyrrhiza uralensis, and other organisms, and is a very light and fluffy crystalline solid. Exhibits green-blue fluorescence. (NTP, 1992) National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
(2Z)-4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
3-(1,2-dihydroxypropyl)-1,6,8-trihydroxyanthracene-9,10-dione
FENARIMOL
D016573 - Agrochemicals D010575 - Pesticides
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-chromen-4-one
homo-Tienilic Alcohol
C14H12Cl2O3S (329.98841820000007)
AFLATOXIN M2
D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D000348 - Aflatoxins
1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone
pilosin
A dimethoxyflavone that is flavone carrying hydroxy groups at positions 5, 7, and 8, and methoxy groups at positions 4 and 6.
2,3-Di-O-methylellagic acid
2,8-Di-O-methylellagic acid
5,7-Dihydroxy-8,4'-dimethoxyisoflavone
3-(1,2-Dihydroxypropyl)-1,6,8-trihydroxy-9,10-anthraquinone
METHYL 1-TOSYL-1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE
C16H14N2O4S (330.06742440000005)
methyl 1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridine-2-carboxylate
C16H14N2O4S (330.06742440000005)
7-AMINO-4-METHYL-3-COUMARINACETIC ACID N-SUCCINIMIDYL ESTER
3-allyl-5-(4-methoxyphenyl)-2-sulfanylthieno[2,3-d]pyrimidin-4(3h)-one
halauxifen
C13H9Cl2FN2O3 (329.99742359999993)
A pyridinemonocarboxylic acid that is 4-amino-3-chloropyridine-2-carboxylic acid which is substituted by a 4-chloro-2-fluoro-3-methoxyphenyl group at position 6. It is a herbicide used for the control of broad-leaved weeds in cereals and oilseed rape.
SODIUM 4-((2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-2-YL)METHOXY)BUTANE-1-SULFONATE
4-[(2-chloro-5-(trifluoromethyl)phenoxy)methyl]phenylboronic acid
3-((2-Chloro-5-(trifluoromethyl)phenoxy)methyl)phenylboronic acid
4-[(4-CHLOROPHENYL)SULFONYL]-3-METHYLTHIOPHENE-2-CARBOHYDRAZIDE
C12H11ClN2O3S2 (329.98996059999996)
tris(trimethylsiloxy)chlorosilane
C9H27ClO3Si4 (330.07257419999996)
Iron,[N-[2-[bis[(carboxy-kO)methyl]amino-kN]ethyl]-N-[2-(hydroxy-kO)ethyl]glycinato(3-)-kN,kO]-
acetic acid,4-chloro-6-(2-phenyl-1H-pyrazol-3-ylidene)cyclohexa-2,4-dien-1-one
C17H15ClN2O3 (330.07711500000005)
N-[1-(2-HYDROXY-2-PHENYL-ETHYL)-PIPERIDIN-4-YL]-N-PHENYL-PROPIONAMIDE
1-(3-Chlorobenzyl)-1,2,3,4-tetrahydroquinoxaline
C15H17Cl3N2 (330.04572520000005)
4-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-quinoxaline
C15H17Cl3N2 (330.04572520000005)
(7-Bromo-2,3-dihydro-1,4-benzodioxin-6-yl)(4-methylphenyl)methanone
2-(2-(Bromomethyl)-4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
C13H17BBrClO2 (330.01934220000004)
2-(2-Iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Cobalt (1+), bis(1,2-ethanediamine-N,N)bis(nitrito-N)-, (OC-6-12)-, nitrate
ETHYL 1-(PHENYLSULFONYL)-1H-PYRROLO[2,3-B]PYRIDINE-2-CARBOXYLATE
C16H14N2O4S (330.06742440000005)
sodium,[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] sulfate
(5S)-N-[3-(4-BROMO-3-FLUOROPHENYL)-2-OXOOXAZOLIDIN-5-YLMETHYL]ACETAMIDE
1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-nitrophenyl)methoxy]methanimine
C17H15ClN2O3 (330.07711500000005)
Triethoxy(pentafluorophenyl)silane
C12H15F5O3Si (330.07105799999994)
5-[3,5-bis(trifluoromethyl)phenyl]-3-(chloromethyl)-1,2,4-oxadiazole
[(2R,3S,5R)-3-acetyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
1H-Pyrrolo[2,3-b]pyridine-3-carboxylic acid, 1-(phenylsulfonyl)-, ethyl ester
C16H14N2O4S (330.06742440000005)
3-(1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY)-2-NITROPYRIDINE
C13H9Cl2FN2O3 (329.99742359999993)
1-(3,4-DIMETHYLPHENYL)-3-METHYL-3-PYRAZOLIN-5-ONE
C15H8F6N2 (330.05916399999995)
calcium,5-phenyl-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
ETHYL 6,6-DIMETHYL-3-(METHYLSULFONYL)-4-OXO-4,5,6,7-TETRAHYDROBENZO[C]THIOPHENE-1-CARBOXYLATE
2-(2-bromo-5-methoxyphenyl)-4-pyridin-2-yl-1,3-oxazole
C15H11BrN2O2 (330.00038459999996)
6-BROMO-3-PHENYL-IMIDAZO[1,2-A]PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER
C15H11BrN2O2 (330.00038459999996)
ethyl 3-[1-(3-chlorophenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoate
C15H19ClO4S (330.06925240000004)
2-BENZYLAMINO-5-TRIFLUOROMETHYL-BENZENESULFONAMIDE
4-[(2-chlorophenyl)methyl]-2,3-dihydro-1H-quinoxaline
C15H17Cl3N2 (330.04572520000005)
2-(4-Bromo-2-fluoro-5-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Pirazolac
C17H12ClFN2O2 (330.05712939999995)
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
6-Chloro-5-(2-methoxyphenoxy)-2,2-bipyrimidin-4(5H)-one
2,2,3,3,5,5,6,6-Octafluoro-4,4-biphenyldiol
C12H2F8O2 (329.99270479999996)
ethyl 3-[1-(2-chlorophenyl)-2-ethoxy-2-oxoethyl]sulfanylpropanoate
C15H19ClO4S (330.06925240000004)
2-(3-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
(R)-3-(1-(2,6-Dichloro-3-fluorophenyl)ethoxy)-2-nitropyridine
C13H9Cl2FN2O3 (329.99742359999993)
5-[1-methyl-2-(3-methyl-2-thiazolidinylidene)ethylidene]-4-oxo- 2-thioxo-3- thiazolidineacetic acid
2-BROMO-6-TERT-BUTYL-4-(1,1-DIMETHOXYETHYL)ANISOLE
C15H23BrO3 (330.08304680000003)
(6R)-7t-amino-8-oxo-3-[1,3,4]thiadiazol-2-ylsulfanylmethyl-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid
((2-bromo-5-methoxybenzyl)oxy)(tert-butyl)dimethylsilane
METHYL 4-BROMO-6-((TERT-BUTOXYCARBONYL)AMINO)PICOLINATE
2-(6-BROMO-2-FLUORO-3-METHOXYPHENYL)-1,3,2-DIOXABOROLANE
2-(4-(Bromomethyl)-2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
C13H17BBrClO2 (330.01934220000004)
3-(4-Bromophenyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole
C15H11BrN2O2 (330.00038459999996)
3-(4-Bromophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
C15H11BrN2O2 (330.00038459999996)
(2-((2-Chloro-5-(trifluoromethyl)phenoxy)methyl)phenyl)boronic acid
2-BENZYLSULFANYL-7-HYDROXY-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDINE-6-CARBOXYLIC ACID ETHYL ESTER
Kermesic Acid
A tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by methyl and carboxy groups at positions 1 and 2 respectively. It is a natural dye isolated from the insect species Kermes ilices.
4-Chlorophenyl-[3-(trifluoromethyl)phenoxy]acetic acid
C15H10ClF3O3 (330.02705360000004)
cyathusal A
An organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities.
Methyl 2-[4-(methylsulfonyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate
C16H14N2O4S (330.06742440000005)
4-Methoxy-3-nitrobenzoic acid (2-anilino-2-oxoethyl) ester
2-[(3-chlorophenyl)sulfonyl-methylamino]-N-cyclopentylacetamide
C14H19ClN2O3S (330.08048540000004)
4-Chlorobenzoic acid (5-methyl-2-pyridin-4-yl-4-thiazolyl) ester
1-[(2-Chlorophenyl)methyl]-2-oxo-6-(trifluoromethyl)-3-pyridinecarboxamide
2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide
6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one
C17H12ClFN2O2 (330.05712939999995)
Pinacol[[2-amino-alpha-(1-carboxy-1-methylethoxyimino)-4-thiazoleacetyl]amino]methaneboronate
C10H15BN4O6S (330.08053200000006)
5-Chloro-N-{4-[(1r)-1,2-Dihydroxyethyl]phenyl}-1h-Indole-2-Carboxamide
C17H15ClN2O3 (330.07711500000005)
CHEBI:37386
Aurantio-obtusin is an anthraquinone isolated from Semen Cassiae, with anti-Inflammatory, anti-oxidative, anti-coagulating and anti-hypertension activities[1][2][3]. Aurantio-obtusin relaxes systemic arteries through endothelial PI3K/AKT/eNOS-dependent signaling pathway in rats, thus acts as a new potential vasodilator[2]. Aurantio-obtusin inhibits allergic responses in IgE-mediated mast cells and anaphylactic models and is potential for treatment for allergy-related diseases[3]. Aurantio-obtusin is an anthraquinone isolated from Semen Cassiae, with anti-Inflammatory, anti-oxidative, anti-coagulating and anti-hypertension activities[1][2][3]. Aurantio-obtusin relaxes systemic arteries through endothelial PI3K/AKT/eNOS-dependent signaling pathway in rats, thus acts as a new potential vasodilator[2]. Aurantio-obtusin inhibits allergic responses in IgE-mediated mast cells and anaphylactic models and is potential for treatment for allergy-related diseases[3].
5-(benzylsulfonyl)-1-(3-methoxyphenyl)-1H-tetrazole
3,5-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-7-one
1,4,7-Trihydroxy-6,8-dimethoxy-2-methylanthraquinone
3,5-Dihydroxy-1,2,4-trimethoxyanthracene-9,10-dione
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
C13H14O10 (330.05869440000004)
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4-dihydroxybenzoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
(3R)-5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one
2-(3,4-Dihydroxy-5-methoxyphenyl)-3-hydroxy-5-methoxychromen-7-one
4-[(4-chlorobenzyl)amino]-3-nitro-2H-chromen-2-one
(5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
3-amino-4,6-dimethyl-N-(2-thienylmethylene)thieno[2,3-b]pyridine-2-carbohydrazide
N-[4-(6-chloro-5-nitro-1H-benzimidazol-2-yl)phenyl]acetamide
2-(4-fluorophenoxy)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid methyl ester
N-[3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]acetamide
1-(4-Hydroxyphenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
C12H12F6N2O2 (330.08029239999996)
N-propyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-2-thiophenecarboxamide
N-[3-(2-chlorophenyl)-4-oxo-2-thiazolidinylidene]benzamide
3-bromo-4-methoxy-N-(propan-2-ylcarbamothioyl)benzamide
2-[(4-nitrobenzyl)sulfanyl]-N-[(E)-pyridin-3-ylmethylidene]acetohydrazide
5-[(4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]-1H-pyrrole-2-carboxylic acid
C15H10N2O7 (330.04879900000003)
(5-chloropyridin-3-yl) (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
C17H15ClN2O3 (330.07711500000005)
methyl 2-[(3S)-9,10-dihydroxy-7-methoxy-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetate
(R)-(2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol
(S)-(2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol
N-carbamoyl-2-[(2E)-4-oxo-2-[(Z)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
C9H10N6O4S2 (330.02049400000004)
6-(2-Formyl-3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
C13H14O10 (330.05869440000004)
4-amino-N-[2-(4-hydroxyphenyl)pyrazol-3-yl]benzenesulfonamide
[2-Acetyloxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl] acetate
Phosphoric acid bis(2-acetoxy-3-hydroxypropyl) ester
4-Bromo-6-hydroxy-7-methoxy-2-phenylcycloheptimidazole
C15H11BrN2O2 (330.00038459999996)
4-[(3,3-Dimethoxy-4,7-dioxo-1,5-cycloheptadienyl)methyl]cyclohepta-3,6-diene-1,2,5-trione
Aurantio-obtusin
Aurantio-obtusin is a trihydroxyanthraquinone that is 1,3,7-trihydroxy-9,10-anthraquinone which is by methoxy groups at positions 2 and 8, and by a methyl group at position 6. Aurantio-obtusin is a natural product found in Senna obtusifolia and Senna tora with data available. Aurantio-obtusin is an anthraquinone isolated from Semen Cassiae, with anti-Inflammatory, anti-oxidative, anti-coagulating and anti-hypertension activities[1][2][3]. Aurantio-obtusin relaxes systemic arteries through endothelial PI3K/AKT/eNOS-dependent signaling pathway in rats, thus acts as a new potential vasodilator[2]. Aurantio-obtusin inhibits allergic responses in IgE-mediated mast cells and anaphylactic models and is potential for treatment for allergy-related diseases[3]. Aurantio-obtusin is an anthraquinone isolated from Semen Cassiae, with anti-Inflammatory, anti-oxidative, anti-coagulating and anti-hypertension activities[1][2][3]. Aurantio-obtusin relaxes systemic arteries through endothelial PI3K/AKT/eNOS-dependent signaling pathway in rats, thus acts as a new potential vasodilator[2]. Aurantio-obtusin inhibits allergic responses in IgE-mediated mast cells and anaphylactic models and is potential for treatment for allergy-related diseases[3].
malathion
P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03A - Ectoparasiticides, incl. scabicides D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals
pyrroloquinoline quinone
Pyrroloquinoline quinone (PQQ), a redox co-factor, is an anionic, redox-cycling orthoquinone. Pyrroloquinoline quinone is isolated from cultures of methylotropic bacteria and tissues of mammals. Pyrroloquinoline quinone is an essential nutrient for mammals and is important for immune function[1][2].
3,4-Dihydroxybenzoic acid 3-O-beta-D-glucuronide
C13H14O10 (330.05869440000004)
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
C13H14O10 (330.05869440000004)
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
C13H14O10 (330.05869440000004)
6-(3-carboxy-4-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
C13H14O10 (330.05869440000004)
2-Deoxyinosine 5-phosphate(2-)
C10H11N4O7P (330.03653460000004)
A 2-deoxyribonucleoside 5-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2-deoxyinosine 5-monophosphate; major species at pH 7.3.
cacibiocin A
C15H10N2O7 (330.04879900000003)
An aminocoumarin resulting from the formal condensation of one of the carboxy groups of pyrrole-2,5-dicarboxylic acid with the amino group of 3-amino-4,7-dihydroxycoumarin. It is a natural product isolated from Catenulispora acidiphila that doesnt exhibit an antimicrobial activity contrary to most aminocoumarins.