Exact Mass: 248.0215
Exact Mass Matches: 248.0215
Found 500 metabolites which its exact mass value is equals to given mass value 248.0215,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
2,2':5',2'-Terthiophene
2,2:5,2-terthiophene is a terthiophene. 2,2:5,2-Terthiophene is a natural product found in Schoenia cassiniana, Lawrencella rosea, and other organisms with data available. D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D010575 - Pesticides > D007306 - Insecticides D003879 - Dermatologic Agents D016573 - Agrochemicals 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene. 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene.
Linuron
CONFIDENCE standard compound; INTERNAL_ID 48; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4724; ORIGINAL_PRECURSOR_SCAN_NO 4722 CONFIDENCE standard compound; INTERNAL_ID 48; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4711; ORIGINAL_PRECURSOR_SCAN_NO 4707 CONFIDENCE standard compound; INTERNAL_ID 48; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4718; ORIGINAL_PRECURSOR_SCAN_NO 4717 CONFIDENCE standard compound; INTERNAL_ID 48; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4709; ORIGINAL_PRECURSOR_SCAN_NO 4707 CONFIDENCE standard compound; INTERNAL_ID 48; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4732; ORIGINAL_PRECURSOR_SCAN_NO 4729 CONFIDENCE standard compound; INTERNAL_ID 48; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4811; ORIGINAL_PRECURSOR_SCAN_NO 4807 CONFIDENCE standard compound; EAWAG_UCHEM_ID 160 CONFIDENCE standard compound; INTERNAL_ID 8412 CONFIDENCE standard compound; INTERNAL_ID 4031 CONFIDENCE standard compound; INTERNAL_ID 2323 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
Pyridoxamine 5'-phosphate
Pyridoxamine 5-phosphate belongs to the class of organic compounds known as pyridoxamine 5-phosphates. These are heterocyclic aromatic compounds containing a pyridoxamine that carries a phosphate group at the 5-position. Vitamin B6 is a water-soluble compound that was discovered in 1930s during nutrition studies on rats. The vitamin was named pyridoxine to indicate its structural homology to pyridine. Later it was shown that vitamin B6 could exist in two other, slightly different, chemical forms, termed pyridoxal and pyridoxamine. All three forms of vitamin B6 are precursors of an activated compound known as pyridoxal 5-phosphate (PLP), which plays a vital role as the cofactor of a large number of essential enzymes in the human body. Vitamin B6 is a water-soluble vitamin. The three major forms of vitamin B6 are pyridoxine (also known as pyridoxol), pyridoxal, and pyridoxamine, which are all converted in the liver to pyridoxal 5-phosphate (PLP) a cofactor in many reactions of amino acid metabolism. PLP also is necessary for the enzymatic reaction governing the release of glucose from glycogen. Vitamin B6 is a water-soluble compound that was discovered in 1930s during nutrition studies on rats. The vitamin was named pyridoxine to indicate its structural homology to pyridine. Later it was shown that vitamin B6 could exist in two other, slightly different, chemical forms, termed pyridoxal and pyridoxamine. All three forms of vitamin B6 are precursors of an activated compound known as pyridoxal 5-phosphate (PLP), which plays a vital role as the cofactor of a large number of essential enzymes in the human body. KEIO_ID P113; [MS3] KO009146 KEIO_ID P113; [MS2] KO009143 KEIO_ID P113
Dapsone
A sulfone active against a wide range of bacteria but mainly employed for its actions against mycobacterium leprae. Its mechanism of action is probably similar to that of the sulfonamides which involves inhibition of folic acid synthesis in susceptible organisms. It is also used with pyrimethamine in the treatment of malaria. (From Martindale, The Extra Pharmacopoeia, 30th ed, p157-8) CONFIDENCE standard compound; INTERNAL_ID 857; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5725; ORIGINAL_PRECURSOR_SCAN_NO 5723 CONFIDENCE standard compound; INTERNAL_ID 857; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5706; ORIGINAL_PRECURSOR_SCAN_NO 5704 CONFIDENCE standard compound; INTERNAL_ID 857; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5675; ORIGINAL_PRECURSOR_SCAN_NO 5671 CONFIDENCE standard compound; INTERNAL_ID 857; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5709; ORIGINAL_PRECURSOR_SCAN_NO 5707 CONFIDENCE standard compound; INTERNAL_ID 857; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5694; ORIGINAL_PRECURSOR_SCAN_NO 5692 CONFIDENCE standard compound; INTERNAL_ID 857; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5720; ORIGINAL_PRECURSOR_SCAN_NO 5718 J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04B - Drugs for treatment of lepra > J04BA - Drugs for treatment of lepra D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007917 - Leprostatic Agents COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C254 - Anti-Infective Agent > C849 - Sulfone Anti-Infective Agent D004791 - Enzyme Inhibitors > D005493 - Folic Acid Antagonists CONFIDENCE standard compound; EAWAG_UCHEM_ID 3644 CONFIDENCE standard compound; INTERNAL_ID 1024 KEIO_ID A220; [MS2] KO008829 KEIO_ID A220 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Fludioxonil
CONFIDENCE standard compound; INTERNAL_ID 49; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4715; ORIGINAL_PRECURSOR_SCAN_NO 4711 CONFIDENCE standard compound; INTERNAL_ID 49; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4759; ORIGINAL_PRECURSOR_SCAN_NO 4755 CONFIDENCE standard compound; INTERNAL_ID 49; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4745; ORIGINAL_PRECURSOR_SCAN_NO 4740 CONFIDENCE standard compound; INTERNAL_ID 49; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4750; ORIGINAL_PRECURSOR_SCAN_NO 4747 CONFIDENCE standard compound; INTERNAL_ID 49; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4753; ORIGINAL_PRECURSOR_SCAN_NO 4751 CONFIDENCE standard compound; INTERNAL_ID 49; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4731; ORIGINAL_PRECURSOR_SCAN_NO 4728
Indolo[2,1-b]quinazoline-6,12-dione
Tryptanthrin is an indole quinazoline that could be an alkaloid from indigo-bearing plants. Tryptanthrin is a potent and orally active cellular Leukotriene (LT) biosynthesis inhibitor. Tryptanthrin has anticancer activity. Tryptanthrin suppresses the expression levels of NOS1, COX-2, and NF-κB and regulates the expression levels of IL-2, IL-10, and TNF-α[1][2]. Tryptanthrin is an indole quinazoline that could be an alkaloid from indigo-bearing plants. Tryptanthrin is a potent and orally active cellular Leukotriene (LT) biosynthesis inhibitor. Tryptanthrin has anticancer activity. Tryptanthrin suppresses the expression levels of NOS1, COX-2, and NF-κB and regulates the expression levels of IL-2, IL-10, and TNF-α[1][2].
L-beta-aspartyl-L-aspartic acid
L-beta-aspartyl-l-aspartic acid is a proteolytic breakdown product of larger proteins. It belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. It is found in urine (PMID: 3782411). A dipeptide found in urine (PMID: 3782411). This is a proteolytic breakdown product of larger proteins. [HMDB] β-Aspartylaspartic acid is a natural compound found in Asparagus (Asparagus officinalis) Shoots[1].
Coriandrone E
Constituent of Coriandrum sativum (coriander) (Umbelliferae). Coriandrone E is found in coriander and herbs and spices. Coriandrone E is found in coriander. Coriandrone E is a constituent of Coriandrum sativum (coriander) (Umbelliferae)
Aspartyl-Aspartate
Aspartyl-Aspartate is a dipeptied compoosed of two aspartate residues. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.
Enoximone
Enoximone is a selective phosphodiesterase inhibitor with vasodilating and positive inotropic activity that does not cause changes in myocardial oxygen consumption. It is used in patients with congestive heart failure. Trials were halted in the U.S., but the drug is used in various countries. 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 D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor D020011 - Protective Agents > D002316 - Cardiotonic Agents
Vanillic acid 4-O-sulfate
Vanillic acid 4-O-sulfate is a polyphenol metabolite detected in biological fluids (PMID: 20428313). Vanillic acid 4-O-sulfate was found to be elevated in rat urine after whole rye consumption which makes this compound a potential urinary biomarker of whole grain intake (PMID: 26862900).
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid
2-[4-hydroxy-3-(sulfooxy)phenyl]acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(3,4-dihydroxyphenyl)acetic acid. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.
4-methoxy-3-(sulfooxy)benzoic acid
4-methoxy-3-(sulfooxy)benzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-hydroxy-4-methoxybenzoic acid. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.
Triflusal
B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AC - Platelet aggregation inhibitors excl. heparin D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates C78275 - Agent Affecting Blood or Body Fluid > C1327 - Antiplatelet Agent D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors
Arctic acid
Arctic acid, also known as arctate, is a member of the class of compounds known as bi- and oligothiophenes. Bi- and oligothiophenes are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. Arctic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Arctic acid can be found in burdock, which makes arctic acid a potential biomarker for the consumption of this food product.
Sodium glucoheptonate
It is used as a food additive .
Calcium galactarate
Potential cause of turbidity in mucic acid rich wines. Calcium galactarate is found in alcoholic beverages.
1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea
3,5,9-trihydroxy-7,8-dihydrocyclopenta[g]chromene-2,6-dione|rubusin A
Naphtho[2,3-c]furan-1,4-dione, 3,3a,9,9a-tetrahydro-6-hydroxy-7-methoxy-
1-Chloro-4-[5-(1, 3-pentadiynyl)-2-thienyl]-3-butyn-2-ol, 9CI
6-Ethyl-2,5,7-trihydroxy-3-methyl-1,4-naphthoquinone
5-(1-propynyl)-2,2-bithienyl-5-carboxylic acid|Arctic acid
(10Z)-10-bromo-3-chloro-alpha-myrcene|(E)-10-Bromo-3-chloro-alpha-myrcen|6-(Z)-bromomethylene-3-chloro-2-methyl-octa-1,7-diene
2,3-Didehydro,Me ether-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid
3-(Z)-bromomethylene-2-chloro-7-methyl-octa-1,6-diene
1-chloro-4-[5-(penta-1,3-diyn-1-yl)-2-thienyl]-but-3-yn-2-ol|2-(4-Chloro-3-hydroxybut-1-ynyl)-5-(penta-1,3-diynyl) thiophene
2-Naphthalenecarboxylic acid, 5-hydroxy-4,6-dimethoxy-
Couropitin A|Couroupitin A|Couroupitine A|indolo[1,2-h][1,7]naphthyridine-6,12-dione
2-Naphthalenecarboxylic acid, 6-hydroxy-5,7-dimethoxy-
2-(1-propynyl)-5-(6-chloro-5-hydroxyhex-3-yn-1-ynyl)-thiophene|5--6-chloro-5-hydroxyhexa-3,5-diyne
2-(1-propynyl)-5-(5-chloro-6-hydroxyhex-3-yn-1-ynl)-thiophene
5-hydroxy-3,6-dimethoxy-2-methylnaphthalene-1,4-dione
2-Methoxy-3,4-dihydroxy-1,2,3,4-tetrahydrodibenzofuran-1-one
lawsonaphthoate A|methyl 1,6-dihydroxy-4-methoxynaphthalene-2-carboxylate
2-Methyl-3,5-dimethoxy-6-hydroxy-1,4-naphthoquinone
Epoxide,Ac,Me ester-(Z,Z)-10-Hydroxy-2,8-decadiene-4,6-diynoic acid|methyl 2(Z)-10-acetoxy-8,9-epoxydecen-4,6-diynoate
2--5-<3-chlor-4-hydroxy-butin-(1)-yl>-thiophen|2-chloro-4-(5-penta-1,3-diynyl-thiophen-2-yl)-but-3-yn-1-ol|2-Chloro-4-[5-(1,3-Pentadiynyl)-2-thienyl]-3-butyn-1-ol|2-chloro-4-[5-(penta-1,3-diyn-1-yl)-2-thienyl]-but-3-yn-1-ol
2-Naphthalenecarboxylic acid, 6-hydroxy-4,5-dimethoxy-
Indigoidine
A member of the class of pyridone that is a dimeric blue pigment biosynthesised from L-glutamine.
2-Deoxy-4-[5-Methyl-[2,2-bithiophen]-5-yl]-3-butyne-1,2-diol|5-methyl-[5-(4-hydroxy-1-butynyl)]-2,2-bithiophene
2-Acetyl-3,5,8-trihydroxy-1,4-naphthochinon|2-acetyl-3,5,8-trihydroxy-1,4-naphthoquinone|2-Hydroxy-3-acetyl-naphthazarin|3-Acetyl-2-hydroxy-naphthazarin
Asp-Asp
A dipeptide formed from two L-aspartic acid units. Beta-Aspartylaspartic acid is an aspartic acid derivative. β-Aspartylaspartic acid is a natural compound found in Asparagus (Asparagus officinalis) Shoots[1].
4Y6E3F2U66
Tryptanthrine is an organonitrogen heterocyclic compound, an organic heterotetracyclic compound and an alkaloid antibiotic. Indolo[2,1-b]quinazoline-6,12-dione is a natural product found in Isatis tinctoria, Cissus discolor, and other organisms with data available. Tryptanthrin is an indole quinazoline that could be an alkaloid from indigo-bearing plants. Tryptanthrin is a potent and orally active cellular Leukotriene (LT) biosynthesis inhibitor. Tryptanthrin has anticancer activity. Tryptanthrin suppresses the expression levels of NOS1, COX-2, and NF-κB and regulates the expression levels of IL-2, IL-10, and TNF-α[1][2]. Tryptanthrin is an indole quinazoline that could be an alkaloid from indigo-bearing plants. Tryptanthrin is a potent and orally active cellular Leukotriene (LT) biosynthesis inhibitor. Tryptanthrin has anticancer activity. Tryptanthrin suppresses the expression levels of NOS1, COX-2, and NF-κB and regulates the expression levels of IL-2, IL-10, and TNF-α[1][2].
Fludioxonil
CONFIDENCE standard compound; EAWAG_UCHEM_ID 162
LINURON
D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
dapsone
J - Antiinfectives for systemic use > J04 - Antimycobacterials > J04B - Drugs for treatment of lepra > J04BA - Drugs for treatment of lepra D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007917 - Leprostatic Agents COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C254 - Anti-Infective Agent > C849 - Sulfone Anti-Infective Agent D004791 - Enzyme Inhibitors > D005493 - Folic Acid Antagonists Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
3,3-Sulfonyldianiline
CONFIDENCE standard compound; INTERNAL_ID 984; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5699; ORIGINAL_PRECURSOR_SCAN_NO 5698 CONFIDENCE standard compound; INTERNAL_ID 984; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5698; ORIGINAL_PRECURSOR_SCAN_NO 5694 CONFIDENCE standard compound; INTERNAL_ID 984; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5724; ORIGINAL_PRECURSOR_SCAN_NO 5723 CONFIDENCE standard compound; INTERNAL_ID 984; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5733; ORIGINAL_PRECURSOR_SCAN_NO 5730 CONFIDENCE standard compound; INTERNAL_ID 984; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5745; ORIGINAL_PRECURSOR_SCAN_NO 5744 CONFIDENCE standard compound; INTERNAL_ID 984; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5735; ORIGINAL_PRECURSOR_SCAN_NO 5733
Enoximone
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 D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents C471 - Enzyme Inhibitor > C744 - Phosphodiesterase Inhibitor D020011 - Protective Agents > D002316 - Cardiotonic Agents
1-chloro-4-(5-(penta-1,3-diyn-1-yl)thiophen-2-yl)but-3-yn-2-ol
ETHYL 3-METHYL-5,6-DIHYDROIMIDAZO[2,1-B][1,3]THIAZOLE-2-CARBOXYLATE HYDROCHLORIDE
1H-1,2,4-Triazole-3-carboxamide,N-(4,7-dihydro-2,1,3-benzothiadiazol-4-yl)-
5-METHYL-1-(4-NITROPHENYL)-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID
2-[(4-CHLOROPHENYL)SULFONYL]-N-HYDROXYETHANIMIDAMIDE
Sulfabenz
C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
2-THIAZOLECARBOXYLICACID,4-(4-AMINOPHENYL)-,ETHYLESTER
4,5-Dichloro-2-(tetrahydro-pyran-2-yl)-2H-pyridazin-3-one
2,6-Dihydroxypyrrolo(3,4-f)isoindole-1,3,5,7(2H,6H)-tetrone
(4-CHLORO-PHENYL)-[2-(3-FLUORO-PHENYL)-ETHYL]-AMINE
Ethyl 4-methyl-2-(3-pyridinyl)-1,3-thiazole-5-carboxylate
3-(2-METHYL-PROPANE-2-SULFONYL)-THIOPHENE-2-CARBOXYLIC ACID
2-(3-METHYL-4-NITRO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID
8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbaldehyde
2,4-dihydroxy-3-propyl-1,1,1-trifluoroacetophenone
Nimazone
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
3-Quinolinecarbonitrile,4-hydroxy-8-(methylsulfonyl)-
3-CHLORO-2-HYDROXY-[1,1-BIPHENYL]-4-CARBOXYLIC ACID
3,4-DIFLUORO-3-METHYL-[1,1-BIPHENYL]-4-CARBOXYLIC ACID
4,4-DIFLUORO-3-METHYL-[1,1-BIPHENYL]-3-CARBOXYLIC ACID
4,6-DIFLUORO-3-METHYL-[1,1-BIPHENYL]-3-CARBOXYLIC ACID
4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-sulfonyl chloride
ethyl 2-(3-aminophenyl)-1,3-thiazole-4-carboxylate
5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
2-(4-CHLOROPHENYL)-3,5-DIOXO-2,3,4,5-TETRAHYDRO-1,2,4-TRIAZINE-6-CARBONITRILE
4,6(1H,5H)-Pyrimidinedione,5-ethyldihydro-5-phenyl-2-thioxo-
(Z)-METHYL 2-(2-AMINOTHIAZOL-4-YL)PENT-2-ENOATE HYDROCHLORIDE
2-chloro-5-(4-chlorophenyl)pyridine-3-carbonitrile
3-ANILINO-2-CYANO-3-MERCAPTOACRYLIC ACID ETHYL ESTER
Methyl 5-(2-nitrophenyl)-1,2-oxazole-3-carboxylate
ALPHA-(TRIFLUOROMETHYL)-3-PYRIDINEMETHANAMINEHYDROCHLORIDE
4-CHLORO-3-HYDROXY-[1,1-BIPHENYL]-4-CARBOXYLIC ACID
3-(4-Chloro-phenyl)-pyrazine-2-carboxylic acid Methyl ester
2-(3-Bromopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylic acid dianhydride
THIENO[3,4-B]-1,4-DIOXIN, 2,3-DIHYDRO-5-(4-METHOXYPHENYL)-
5-(4-methoxy-2-methylphenyl)thiophene-2-carboxylic acid
2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetic acid
2-[(5-Amino-3-methyl-1,2-oxazol-4-yl)sulfanyl]-1-phenylethanone
2-(Methoxycarbonyl)-4-(trifluoromethyl)phenylboronic acid
7-Chloro-6-nitro-1,2,3,4-tetrahydroisoquinoline hydrochloride
methyl N-(6-thiocyanato-1H-benzimidazol-2-yl)carbamate
METHYL 8-NITRO-4-OXO-1,4-DIHYDROQUINOLINE-2-CARBOXYLATE
(4-(TRIFLUOROMETHYL)PYRIDIN-2-YL)METHANAMINE DIHYDROCHLORIDE
4-(3,3-Difluoroazetidin-1-yl)piperidine dihydrochloride
4,5,6,7-tetrafluoro-2-methyl-1-benzofuran-3-carboxylic acid
methyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
5-(bis(methylthio)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
ETHYL 4-METHYL-2-(PYRIDIN-2-YL)THIAZOLE-5-CARBOXYLATE
ethyl 2-hydroxypyrimidine-5-carboxylate hydrochloride
1-[6-(Trifluoromethyl)-2-pyridinyl]methanamine dihydrochloride
2-amino-3-Methyl-3-sulfino-4-(1H-1,2,3-triazol-1-yl)butyric acid
Ethyl 4,5,6,7-Tetrahydrothiazolo[5,4-c]pyridine-2-carboxylate Hydrochloride
2-((2-Hydroxyethyl)thio)-3-methylnaphthalene-1,4-dione
6-(thiophen-2-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
ethyl 2-amino-4-(4-pyridinyl)-3-thiophenecarboxylate
METHYL 4-(ISOPROPYLSULFONYL)THIOPHENE-2-CARBOXYLATE
1-BENZYL-2-(METHYLSULFANYL)-1H-IMIDAZOLE-5-CARBOXYLIC ACID
2-(4-AMINO-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
2,3,5,6-TETRAFLUORO-4-(TRIFLUOROMETHYL)BENZYL ALCOHOL
1-(3-Chloropropyl)-4-methylpiperazine dihydrochloride
CalciuM Saccharate
C471 - Enzyme Inhibitor > C1017 - Glucuronidase Inhibitor
3,4-dihydro-2h-1,5-benzodioxepine-7-sulfonyl chloride
1-[2-(methylsulfonyl)pyridin-4-yl[cyclopropan-1-amine hydrochloride
4-amino-2-chloro-5-((trimethylsilyl)ethynyl)benzonitrile
4-chloro-1-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine
5-Fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2,4(1H,3H)-pyrimidinedione
4-Chloro-2-fluoro-3-(2-methoxyethoxy)phenylboronic acid
[3-(thiophen-2-ylmethoxymethyl)phenyl]boronic acid
[2-(thiophen-2-ylmethoxymethyl)phenyl]boronic acid
3-methyl-5-nitro-6-pyridin-4-yl-1H-pyrimidine-2,4-dione
5-AMINO-1-(4-NITRO-PHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID
[2-(2-CHLORO-ACETYLAMINO)-THIAZOL-5-YL]-ACETIC ACID METHYL ESTER
Potassium bisaccharate
D-Glucaric acid potassium (Potassium D-glucarate) is an endogenous metabolite.
2-chloro-3-[(2R)-2-methylpiperazin-1-yl]pyrazine,hydrochloride
Ethyl 2-(3-chloro-2-methylphenyl)-2,2-difluoroacetate
2-(4-(Dimethylamino)phenyl)thiazole-4-carboxylic acid
(3,4-DIFLUOROPHENYL)(4-(HYDROXYMETHYL)PHENYL)METHANONE
methyl 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate,hydrochloride
2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carbaldehyde
3-TRIFLUOROMETHANESULFONYLOXY-BUT-2-ENOIC ACID METHYL ESTER
(2-(METHOXYCARBONYL)-3-(TRIFLUOROMETHYL)PHENYL)BORONIC ACID
(2-(METHOXYCARBONYL)-5-(TRIFLUOROMETHYL)PHENYL)BORONIC ACID
ETHYL 4-METHYL-2-(PYRIDIN-4-YL)THIAZOLE-5-CARBOXYLATE
1-(2,4-Dihydroxy-3-(trifluoromethyl)phenyl)-2-methylpropan-1-one
N-[3-(2-amino-1-hydroxyethyl)-4-fluorophenyl]methanesulfonamide
N-(4-fluorophenyl)carbamic acid (2-oxo-1H-pyridin-3-yl) ester
(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
Triflusal
B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AC - Platelet aggregation inhibitors excl. heparin D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates C78275 - Agent Affecting Blood or Body Fluid > C1327 - Antiplatelet Agent D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors
Tryptanthrin
Tryptanthrin is an indole quinazoline that could be an alkaloid from indigo-bearing plants. Tryptanthrin is a potent and orally active cellular Leukotriene (LT) biosynthesis inhibitor. Tryptanthrin has anticancer activity. Tryptanthrin suppresses the expression levels of NOS1, COX-2, and NF-κB and regulates the expression levels of IL-2, IL-10, and TNF-α[1][2]. Tryptanthrin is an indole quinazoline that could be an alkaloid from indigo-bearing plants. Tryptanthrin is a potent and orally active cellular Leukotriene (LT) biosynthesis inhibitor. Tryptanthrin has anticancer activity. Tryptanthrin suppresses the expression levels of NOS1, COX-2, and NF-κB and regulates the expression levels of IL-2, IL-10, and TNF-α[1][2].
terthiophene
D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D010575 - Pesticides > D007306 - Insecticides D003879 - Dermatologic Agents D016573 - Agrochemicals 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene. 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene.
(4-Amino-1-hydroxy-1-phosphono-butyl)phosphonic acid
4-(2,3-Dioxo-3-hydroxypropyl)-4-carboxytetrahydro-2H-thiopyran 1-oxide
[(2S,3R,4S,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate
Alendronate(1-)
D050071 - Bone Density Conservation Agents > D004164 - Diphosphonates
2,4-dihydroxyacetophenone-5-O-sulfate
An acetophenone substituted by hydroxy groups at positions 2 and 4, and by a sulfooxy group at position 5. It is a metabolite of the Chinese medicine Shuangdan granule.
N-(6-methoxy-3-pyridinyl)-3-methyl-2-thiophenecarboxamide
Mesylmethyl(benzyl)sulfone
A member of the class of benzenes that is benzene substituted by a [(methanesulfonyl)methanesulfonyl]methyl group.
2-[fluoro(trifluoromethoxy)methyl]-6-methyl-1H-benzimidazole
5-(Dimethylaminomethylidene)-3-phenyl-1,3-thiazolidine-2,4-dione
cis-4-(3-Hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid
4-(3-Hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid
3-(1,1-Dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one
(4-Ethyl-2-hydroxy-6-methoxyphenyl) hydrogen sulate
Terthiophene
2,2:5,2-terthiophene is a terthiophene. 2,2:5,2-Terthiophene is a natural product found in Schoenia cassiniana, Lawrencella rosea, and other organisms with data available. D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D010575 - Pesticides > D007306 - Insecticides D003879 - Dermatologic Agents D016573 - Agrochemicals 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene. 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene.
pyridoxamine phosphate
A vitamin B6 phosphate that is the phosphoric ester derivative of pyridoxamine.
β-Aspartylaspartic acid
β-Aspartylaspartic acid is a natural compound found in Asparagus (Asparagus officinalis) Shoots[1].
