Exact Mass: 278.057906
Exact Mass Matches: 278.057906
Found 443 metabolites which its exact mass value is equals to given mass value 278.057906,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Sulfamethazine
Sulfamethazine is only found in individuals that have used or taken this drug. It is a sulfanilamide anti-infective agent. It has a spectrum of antimicrobial action similar to other sulfonamides. [PubChem]Sulfonamides inhibit the enzymatic conversion of pteridine and p-aminobenzoic acid (PABA) to dihydropteroic acid by competing with PABA for binding to dihydrofolate synthetase, an intermediate of tetrahydrofolic acid (THF) synthesis. THF is required for the synthesis of purines and dTMP and inhibition of its synthesis inhibits bacterial growth. Pyrimethamine and trimethoprim inhibit dihydrofolate reductase, another step in THF synthesis, and therefore act synergistically with the sulfonamides. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01E - Sulfonamides and trimethoprim > J01EB - Short-acting sulfonamides Widely-used, short acting sulfonamide. Potential food contaminant in animal products arising from its veterinary use C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent D000890 - Anti-Infective Agents > D013424 - Sulfanilamides CONFIDENCE standard compound; INTERNAL_ID 1008
Fenthion
Fenthion is an insecticide with low mammalian toxicity. Fenthion is used in agriculture and against mosquito larvae in tropical fresh waters.Fenthion is an organothiophosphate insecticide, avicide, and acaricide. Like most other organophosphates, its mode of action is via cholinesterase inhibition. Due to its relatively low toxicity towards humans and mammals, fenthion is listed as moderately toxic compound in U.S. Environmental Protection Agency and World Health Organization toxicity class. (Wikipedia). Insecticide with low mammalian toxicity. It is used in agriculture and against mosquito larvae in tropical fresh waters D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals
Tuliposide A
Tuliposide a is a member of the class of compounds known as hexoses. Hexoses are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Tuliposide a is soluble (in water) and a very weakly acidic compound (based on its pKa). Tuliposide a can be found in garden onion, which makes tuliposide a a potential biomarker for the consumption of this food product.
Alcophosphamide
Detoxification of cyclophosphamide is effected, in part, by hepatic class 1 aldehyde dehydrogenase (ALDH-1)-catalyzed oxidation of aldophosphamide, a pivotal aldehyde intermediate, to the nontoxic metabolite, carboxyphosphamide. Detoxification of aldophosphamide may also be effected by enzymes, viz. Thus, NAD-linked oxidation and NADPH-linked reduction of aldophosphamide catalyzed by relevant erythrocyte enzymes were quantified. (PMID: 9394035) It has already been demonstrated that horse liver alcohol dehydrogenase catalyzes the reduction of aldophosphamide to alcophosphamide. (PMID: 8216347) D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards
Alcoifosfamide
Alcoifosfamide is a metabolite of ifosfamide. Ifosfamide (also marketed as Mitoxana and Ifex) is a nitrogen mustard alkylating agent used in the treatment of cancer. It is sometimes abbreviated IFO. (Wikipedia)
Treosulfan
Treosulfan belongs to the family of Methanesulfonates. These are compounds containing a methanesulfonate moiety, which consists of a methane linked to the sulfur atom of a sulfonate group. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AB - Alkyl sulfonates C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D000477 - Alkylating Agents D000970 - Antineoplastic Agents
6-Tuliposide A
A 6-O-acyl-D-glucose that is the 6-O-(4-hydroxy-2-methylenebutanoyl) derivative of D-glucopyranose.
Cyclophosphamide monohydrate
D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents > D019653 - Myeloablative Agonists D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents C308 - Immunotherapeutic Agent > C574 - Immunosuppressant D009676 - Noxae > D000477 - Alkylating Agents D009676 - Noxae > D009153 - Mutagens D018501 - Antirheumatic Agents
2-[2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
Gamma-Glutamylmethionine
gamma-Glutamylmethionine is a dipeptide composed of gamma-glutamate and methionine, and 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 its terminal nitrogen atom. gamma-Glutamylmethionine 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. gamma-Glutamylmethionine is found in onion-family vegetables. It is isolated from the seeds of onion (Allium cepa), kidney bean (Phaseolus vulgaris), mung bean (Vigna radiata), garlic (Allium sativum), and black gram (Vigna mungo).
3,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
3-(3,4-dihydroxyphenyl)-2-(sulfooxy)propanoic acid
Glutamylmethionine
Glutamylmethionine is a dipeptide composed of glutamate and methionine, and 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 its terminal nitrogen atom. Glutamylmethionine 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.
Methionyl-Glutamate
Methionyl-Glutamate is a dipeptide composed of methionine and glutamate. 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.
Isovalerylglucuronide
Isovaleryl glucuronide has been identified in the urine of patients with isovaleric acidemia made possible by using gas chromatograph-mass spectrometry (GC-MS). Isovaleryl glucuronide is more likely to be excreted when the amount of urinary 3-hydroxyisovaleric acid excretion is high. Isovaleryl glucuronide is more likely to be excreted when the amount of urinary 3-hydroxyisovaleric acid excretion is high. (PMID: 6547525). Isovaleric acidemia is caused by mutation in the isovaleryl CoA dehydrogenase gene and is closely related to maple syrup urine disease. It presents in two forms: the acute neonatal form, leading to massive metabolic acidosis from the first days of life and rapid death and a chronic form in which periodic attacks of severe ketoacidosis occur with asymptomatic intervening periods. (OMIM 243500). Isovaleryl glucuronide has been identified in the urine of patients with isovaleric acidemia made possible by using gas chromatograph-mass spectrometry (GC-MS). Isovaleryl glucuronide is more likely to be excreted when the amount of urinary 3-hydroxyisovaleric acid excretion is high. Isovaleryl glucuronide is more likely to be excreted when the amount of urinary 3-hydroxyisovaleric acid excretion is high. (PMID: 6547525)
D-Erythroascorbic acid 1'-a-D-xylopyranoside
D-Erythroascorbic acid 1-a-D-xylopyranoside is found in mushrooms. D-Erythroascorbic acid 1-a-D-xylopyranoside is produced by Pleurotus ostreatus (oyster mushroom). Production by Pleurotus ostreatus (oyster mushroom). D-Erythroascorbic acid 1-a-D-xylopyranoside is found in mushrooms.
Dehydroxymethylflazine
Dehydroxymethylflazine is found in blackcurrant. Dehydroxymethylflazine is from blackcurrant (Ribes nigrum) (Grossulariaceae). From blackcurrant (Ribes nigrum) (Grossulariaceae). Dehydroxymethylflazine is found in fruits and blackcurrant.
3,5-dimethoxy-4-(sulfooxy)benzoic acid
3,5-dimethoxy-4-(sulfooxy)benzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-hydroxy-3,5-dimethoxybenzoic acid. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.
1,2-Dihydrotanshinquinone
Dihydrotanshinone
Fluorescamine
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents
N-gamma-Glutamylcysteine ethyl ester
Methylenetanshinquinone
Sulfisomidine
J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01E - Sulfonamides and trimethoprim > J01EB - Short-acting sulfonamides C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent D000890 - Anti-Infective Agents > D013424 - Sulfanilamides
Citflavanone
Citflavanone is a member of the class of compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Citflavanone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Citflavanone can be found in sweet orange, which makes citflavanone a potential biomarker for the consumption of this food product.
5-hydroxyindole thiazolidine carboxylate
5-hydroxyindole thiazolidine carboxylate belongs to alpha amino acids and derivatives class of compounds. Those are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 5-hydroxyindole thiazolidine carboxylate is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 5-hydroxyindole thiazolidine carboxylate can be found in a number of food items such as biscuit, common pea, black salsify, and guava, which makes 5-hydroxyindole thiazolidine carboxylate a potential biomarker for the consumption of these food products.
Dihydrotanshinone_I
Dihydrotanshinone I is an abietane diterpenoid. It has a role as an anticoronaviral agent. Dihydrotanshinone I is a natural product found in Salvia miltiorrhiza, Salvia przewalskii, and other organisms with data available. See also: Salvia Miltiorrhiza Root (part of). Dihydrotanshinone I is a natural compound extracted from Salvia miltiorrhiza Bunge which has been widely used for treating cardiovascular diseases. Dihydrotanshinone I exhibits entry-blocking effect for MERS-CoV. Dihydrotanshinone I is a natural compound extracted from Salvia miltiorrhiza Bunge which has been widely used for treating cardiovascular diseases. Dihydrotanshinone I exhibits entry-blocking effect for MERS-CoV.
12-Bromo-4(13),6,8,10-lauratetracene
Dihydrotanshinone I
Dihydrotanshinone I is a natural compound extracted from Salvia miltiorrhiza Bunge which has been widely used for treating cardiovascular diseases. Dihydrotanshinone I exhibits entry-blocking effect for MERS-CoV. Dihydrotanshinone I is a natural compound extracted from Salvia miltiorrhiza Bunge which has been widely used for treating cardiovascular diseases. Dihydrotanshinone I exhibits entry-blocking effect for MERS-CoV.
SULFISOMIDINE
J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01E - Sulfonamides and trimethoprim > J01EB - Short-acting sulfonamides C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent D000890 - Anti-Infective Agents > D013424 - Sulfanilamides
5-(naphthalen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
TRIPHENYLPHOSPHINE OXIDE
CONFIDENCE standard compound; INTERNAL_ID 825; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8827; ORIGINAL_PRECURSOR_SCAN_NO 8826 CONFIDENCE standard compound; INTERNAL_ID 825; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8840; ORIGINAL_PRECURSOR_SCAN_NO 8839 CONFIDENCE standard compound; INTERNAL_ID 825; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8870; ORIGINAL_PRECURSOR_SCAN_NO 8869 CONFIDENCE standard compound; INTERNAL_ID 825; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8871; ORIGINAL_PRECURSOR_SCAN_NO 8868 CONFIDENCE standard compound; INTERNAL_ID 825; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8916; ORIGINAL_PRECURSOR_SCAN_NO 8915 CONFIDENCE standard compound; INTERNAL_ID 825; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8887; ORIGINAL_PRECURSOR_SCAN_NO 8885 CONFIDENCE standard compound; INTERNAL_ID 2472 CONFIDENCE standard compound; INTERNAL_ID 8813 CONFIDENCE standard compound; INTERNAL_ID 8250 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3587 EAWAG_UCHEM_ID 3587; CONFIDENCE standard compound
2-Cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enethioamide
2-(4-Chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone
relative retention time with respect to 9-anthracene Carboxylic Acid is 1.081 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.080
2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
thiaminium carboxylate betaine
An ammonium betaine that is the conjugate base of thiamine(1+) carboxylic acid arising from the deprotonation of the carboxy group.
2,5,7,8-tetrahydroxy-3,6-diethyl-1,4-naphthoquinone
4-hydroxy-4a,7-dimethoxy-4,4a-dihydrodibenzo-p-dioxin-2(3H)-one
3-Formyl-2-(4-hydroxyphenyl)-5-(E)-propenylbenzofuran
7,8-Di-Me ether,5-Ac-5,7,8-Trihydroxy-2-methyl-4H-1-benzopyran-4-one
(1R,2S,5R)-2-(3-methoxy-4,5-methylenedioxyphenyl)-3,7-dioxa-6-oxobicyclo<3.3.0>octane|(1R,2S,5R)-2-(3-methoxy-4,5-methylenedioxyphenyl)-3,7-dioxa-6-oxobicyclo[3.3.0]octane
5-Hydroxy-6-(1-hydroxyethyl)-2,7-dimethoxy-1,4-naphthoquinone
lawsonaphthoate C|methyl 1,6-dihydroxy-4,5-dimethoxy naphthalene-2-carboxylate
2,3-Dimethoxy-4,6-dihydroxy-1,2,3,4-tetrahydrodibenzofuran-1-one
(E)-4-O-beta-D-glucopyranosyl-3-methylbut-2-enoic acid|dunnianoside J
5-(4-acetoxy-1-butenyl)-2,2-bithienyl
C14H14O2S2 (278.04351840000004)
6-(beta-methoxypropionyl)-1,3-dimethyl-lumazine|6-beta-methoxypropionyl-1,3-dimethyllumazine
4,6-dihydroxy-9-methoxy-7-methylnaphtho<2,3-d>-1,3-dioxole-5,8-dione|nepenthone-A
Danshen extract
Methylenetanshinquinone is a natural product found in Salvia miltiorrhiza, Salvia trijuga, and Salvia paramiltiorrhiza with data available. 1,2-Dihydrotanshinquinone is a natural product found in Salvia miltiorrhiza, Salvia przewalskii, and Salvia yunnanensis with data available.
sulfamethazine
J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01E - Sulfonamides and trimethoprim > J01EB - Short-acting sulfonamides A sulfonamide consisting of pyrimidine with methyl substituents at the 4- and 6-positions and a 4-aminobenzenesulfonamido group at the 2-position. C254 - Anti-Infective Agent > C29739 - Sulfonamide Anti-Infective Agent D000890 - Anti-Infective Agents > D013424 - Sulfanilamides CONFIDENCE standard compound; INTERNAL_ID 1309; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8847; ORIGINAL_PRECURSOR_SCAN_NO 8846 CONFIDENCE standard compound; INTERNAL_ID 1309; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8855; ORIGINAL_PRECURSOR_SCAN_NO 8853 CONFIDENCE standard compound; INTERNAL_ID 1309; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8878; ORIGINAL_PRECURSOR_SCAN_NO 8876 CONFIDENCE standard compound; INTERNAL_ID 1309; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8904; ORIGINAL_PRECURSOR_SCAN_NO 8903 CONFIDENCE standard compound; INTERNAL_ID 1309; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8916; ORIGINAL_PRECURSOR_SCAN_NO 8915 CONFIDENCE standard compound; INTERNAL_ID 1309; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8901; ORIGINAL_PRECURSOR_SCAN_NO 8900 CONFIDENCE standard compound; INTERNAL_ID 4099 CONFIDENCE standard compound; INTERNAL_ID 8503 CONFIDENCE standard compound; EAWAG_UCHEM_ID 181 CONFIDENCE standard compound; INTERNAL_ID 1008
fenthion
D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals CONFIDENCE standard compound; INTERNAL_ID 3155 CONFIDENCE standard compound; INTERNAL_ID 8480
3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid
C14H14O6_6H-Dibenzo[b,d]pyran-6-one, 2,3,4,4a-tetrahydro-2,3,7,9-tetrahydroxy-4a-methyl
C11H18O8_4-(beta-D-Glucopyranosyloxy)-2-methylenebutanoic acid
(1S,4S,8R,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0¹,¹⁰.0⁴,¹⁴]tetradeca-2,5-diene-5-carboxylic acid
(3E)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione
triphenylphosphineoxide
CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1081
Exifone
C78275 - Agent Affecting Blood or Body Fluid > C1327 - Antiplatelet Agent CONFIDENCE standard compound; INTERNAL_ID 440; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2781; ORIGINAL_PRECURSOR_SCAN_NO 2779 CONFIDENCE standard compound; INTERNAL_ID 440; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2821; ORIGINAL_PRECURSOR_SCAN_NO 2820 CONFIDENCE standard compound; INTERNAL_ID 440; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2820; ORIGINAL_PRECURSOR_SCAN_NO 2819 CONFIDENCE standard compound; INTERNAL_ID 440; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2811; ORIGINAL_PRECURSOR_SCAN_NO 2809 CONFIDENCE standard compound; INTERNAL_ID 440; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2887; ORIGINAL_PRECURSOR_SCAN_NO 2885 CONFIDENCE standard compound; INTERNAL_ID 440; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2823; ORIGINAL_PRECURSOR_SCAN_NO 2822
2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid_major
(1S,4S,8R,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0¹,¹⁰.0⁴,¹⁴]tetradeca-2,5-diene-5-carboxylic acid_major
(1S,4S,8R,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0¹,¹?.0?,¹?]tetradeca-2,5-diene-5-carboxylic acid
DIHYDRO TANSHINONE
Dihydrotanshinone I is a natural compound extracted from Salvia miltiorrhiza Bunge which has been widely used for treating cardiovascular diseases. Dihydrotanshinone I exhibits entry-blocking effect for MERS-CoV. Dihydrotanshinone I is a natural compound extracted from Salvia miltiorrhiza Bunge which has been widely used for treating cardiovascular diseases. Dihydrotanshinone I exhibits entry-blocking effect for MERS-CoV.
D-Erythroascorbic acid 1'-a-D-xylopyranoside
N-gamma-L-Glutamyl-L-methionine
1-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose
3-(5,7-Dimethoxy-4-oxo-4H-chromen-2-yl)propanoic acid
5-(hexa-5-en-1,3-diyn-1-yl)-5-(prop-1-yn-1-yl)-2,2-bithiophene
Acecarbromal
C9H15BrN2O3 (278.02659800000004)
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic
chloroethene,ethenyl acetate,3-hydroxypropyl prop-2-enoate
12-Bromododecanoic Acid
A bromo fatty acid consisting of lauric acid having a single bromo-substituent at the 12-position.
5-(ISOPROPYLSULFONYL)-2-(3-PYRIDYL)PYRIMIDIN-4-AMINE
egualen
C15H18O3S (278.09765980000003)
C78272 - Agent Affecting Nervous System > C29698 - Antispasmodic Agent
Clidanac
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
2-[2-(2 H-[1,2,4]TRIAZOL-3-YLSULFANYL)-ACETYLAMINO]-BENZOIC ACID
C11H10N4O3S (278.04735900000003)
Methyl 4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylate sulfate (1:1)
C9H14N2O6S (278.05725440000003)
6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-ol
4,4,5,5-TETRAMETHYL-2-(5-(TRIFLUOROMETHYL)THIOPHEN-2-YL)-1,3,2-DIOXABOROLANE
Propanedioic acid,2-(tetrahydro-1,1-dioxido-3-thienyl)-, 1,3-diethyl ester
1-{4-[(2-CHLORO-6-FLUOROBENZYL)OXY]PHENYL}ETHAN-1-ONE
C15H12ClFO2 (278.05098139999996)
3-AMINO-5-(4-NITROPHENYL)THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
5-(ISOPROPYLSULFONYL)-2-(2-PYRIDYL)PYRIMIDIN-4-AMINE
methyl 4-acetyloxy-8-chloronaphthalene-2-carboxylate
3,4-DIFLUORO-3,4-DIMETHOXYBENZOPHENONE
C15H12F2O3 (278.07544659999996)
N-Ethyl-N-(2-hydroxyethyl)-1,4-phenylenediamine sulfate
3-(4-OXO-3,4,5,6,7,8-HEXAHYDRO-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-2-YL)-PROPIONIC ACID
METHYL 3,3-DIFLUORO-5-METHOXY-[1,1-BIPHENYL]-4-CARBOXYLATE
C15H12F2O3 (278.07544659999996)
METHYL 3,5-DIFLUORO-2-METHOXY-[1,1-BIPHENYL]-4-CARBOXYLATE
C15H12F2O3 (278.07544659999996)
3-(4-METHOXY-PHENYL)-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE
1-hydroxy-5-nitro-3-oxidospiro[benzimidazol-3-ium-2,1-cyclohexane]-4-imine
2-Chloro-1,3-dimethylimidazolidinium hexafluorophosphate
(4-HYDROXYMETHYL-2-PYRIDIN-3-YL-OXAZOLIDIN-4-YL)-METHANOL
Methanol,1,1-(1,1,3,3-tetramethyl-1,3-disiloxanediyl)bis-, 1,1-diacetate
Benzenesulfonamide,4-chloro-N-(1-methylethyl)-3-nitro-
TERT-BUTYL (4-FORMYLBENZO[D]THIAZOL-2-YL)CARBAMATE
Methyl 6-acetamido-4-chloroquinoline-2-carboxylate
C13H11ClN2O3 (278.04581659999997)
2-(7-METHOXYQUINOLIN-4-YL)-1-(PYRIDIN-2-YL)ETHANONE
ETHYL 4-(4-FLUOROPHENYL)-1 2 3 4-TETRAH&
C14H15FN2O3 (278.10666519999995)
5-Nitro-2-Furaldehyde (5-Nitrofurfurylene)Hydrazone
ethyl (4-ethoxycarbonyl-5-pyrazolyl)aminomethylenecyanoacetate
3-(2-Chloroethyl)-2-methyl-9-hydroxy--6, 7,8,9-tetrahydro-4H-pyrido [1,2-a] pyrimidin-4-one Hcl
C11H16Cl2N2O2 (278.05887759999996)
3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid
4-[(4-chlorobenzoyl)amino]-1-methylpyrrole-2-carboxylic acid
C13H11ClN2O3 (278.04581659999997)
(1Z)-(2,4-DIFLUOROPHENYL)-4-PIPERIDINYLMETHANONEOXIMEACETATE
C14H14O2S2 (278.04351840000004)
chloroethene,ethenyl acetate,2-hydroxypropyl prop-2-enoate
Tipiracil hydrochloride
C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor
1-(BICYCLO[3.1.0]HEXAN-3-YL)-6-(METHYLSULFONYL)-1H-PYRAZOLO[3,4-D]PYRIMIDINE
METHYL 3-HYDRAZINO-4-(PROPYLSULFONYL)THIOPHENE-2-CARBOXYLATE
4-[2-amino-4-(trifluoromethyl)phenoxy]benzonitrile
CL 218872
D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants CL 218872 is a selective and orally active benzodiazepine of α1 subunit-containing GABAAreceptor with a Ki of 130 nM. CL 218872 exerts anxiolytic and anticonvulsant in vivo[1].
2-Fluoro-2-deoxy-1,3,5-tri-O-acetyl-α-D-arabinofuranose
4-([(2-PYRIDINYLMETHYL)AMINO]METHYL)BENZOIC ACID HYDROCHLORIDE
2-(4-Chloro-phenyl)-4-hydroxy-pyriMidine-5-carboxylic acid ethyl ester
C13H11ClN2O3 (278.04581659999997)
(3-NITRO-5-(PIPERIDINE-1-CARBONYL)PHENYL)BORONIC ACID
4-(3-Chloropropyl)piperazine-1-ethanol dihydrochloride
3-(Piperidin-3-ylmethoxymethyl)-pyridine dihydrochloride
4-Chloro-6,7,8-trimethoxy-3-quinolinecarbonitrile
C13H11ClN2O3 (278.04581659999997)
Ethyl 2-(4-nitrophenyl)thiazole-4-carboxylate
METHYL 3-HYDRAZINO-4-(ISOPROPYLSULFONYL)THIOPHENE-2-CARBOXYLATE
(3Z)-4-(1,3-Benzodioxol-5-yl)-3-(ethoxycarbonyl)-3-butenoic acid
N-Succinimidyl p-nitrophenylacetate
C12H10N2O6 (278.05388400000004)
Rilmenidine phosphate
Rilmenidine phosphate, an innovative antihypertensive agent, is an orally active, selective I1 imidazoline receptor agonist. Rilmenidine phosphate is an alpha 2-adrenoceptor agonist. Rilmenidine phosphate induces autophagy. Rilmenidine phosphate acts both centrally by reducing sympathetic overactivity and in the kidney by inhibiting the Na+/H+ antiport. Rilmenidine phosphate modulates proliferation and stimulates the proapoptotic protein Bax thus inducing the perturbation of the mitochondrial pathway and apoptosis in human leukemic K562 cells [1][2][3].
3-methylimidazo[4,5-f]quinolin-2-amine,hydrobromide
1-(3-Methanesulfonylpropyl)piperazine dihydrochloride
4-(5-CHLOROCARBONYL-FURAN-2-YL)-BENZOIC ACID ETHYL ESTER
2-(10H-Phenothiazin-10-yl)ethan-1-amine hydrochloride
1-(5-CHLORO-2-THIENYL)-3-(4-METHOXYPHENYL)PROP-2-EN-1-ONE
(2S,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile
5-(3,4,5-trimethoxyphenyl)-4H-pyrazole-3-carboxylic acid
3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
6-BROMO-1,1,4,4,7-PENTAMETHYL-1,4-DIHYDRONAPHTHALENE
Bimakalim
D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D020011 - Protective Agents > D002316 - Cardiotonic Agents C26170 - Protective Agent > C2079 - Cardioprotective Agent
2-Amino-4-[(3,4-diaminophenyl)sulfonyl]phenylamine
Methyl 5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3,4-oxadiazol e-2-carboxylate
3-METHYL-5-PHENOXY-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE
methyl 2-[(1-chloro-3,4-dihydronaphthalen-2-yl)-hydroxymethyl]prop-2-enoate
(4-Benzylmorpholin-2-Yl)Methanamine Dihydrochloride
1-(4-METHOXY-BENZYL)-PYRROLIDIN-3-YLAMINE DIHYDROCHLORIDE
1-(3-METHOXY-BENZYL)-PYRROLIDIN-3-YLAMINE DIHYDROCHLORIDE
2-[(4-Chlorobenzyl)sulfanyl]benzenecarboxylic acid
ethyl (E)-3-(4-methyl-1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-ylmethyl)prop-2-enoate
2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
2-(4-chloro-3,5-dimethylphenoxy)-3-nitropyridine
C13H11ClN2O3 (278.04581659999997)
Benzoic acid,4-chloro-2-[(6-methoxy-3-pyridinyl)amino]-
C13H11ClN2O3 (278.04581659999997)
(3-ISOBUTOXY-5-(TRIFLUOROMETHOXY)PHENYL)BORONIC ACID
7-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-c]pyridine
3-hydroxy-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
2-(4,4-dimethyl-2-oxo-2,4-dihydro-1h-benzo[d][1,3]oxazin-6-yl)benzonitrile
3-(4,4-DIMETHYL-2-OXO-2,4-DIHYDRO-1H-BENZO[D][1,3]OXAZIN-6-YL)BENZONITRILE
3-(2-P-TOLYLIMIDAZO[1,2-A]PYRIDIN-3-YL)ACRYLICACID
(3aR,5R,6S,6aS)-6-chloro-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
2-(2-HYDROXYETHYLAMINO)-N-(3-(TRIFLUOROMETHOXY)PHENYL)ACETAMIDE
C11H13F3N2O3 (278.08782240000005)
ethyl 2-(4-oxo-6,7-dihydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-3(5H)-yl)acetate
1-(2-chloropyrimidin-4-yl)-5-fluoro-3-methyl-1H-benzo[d]imidazol-2(3H)-one
Methyl-(3-phenyl-isoxazol-5-ylmethyl)-amine OXALATE
Albendazole-2-aMinosulfone-D3 hydrochloride
C10H11D3ClN3O2S (278.068352934)
1-BENZYL-4,6-DICHLORO-1H-PYRAZOLO[3,4-D]PYRIMIDINE
(Disulfanediyldi-4,1-phenylene)dimethanol
C14H14O2S2 (278.04351840000004)
3-methyl-2-methylsulfanyl-5-nitro-6-pyridin-4-ylpyrimidin-4-one
C11H10N4O3S (278.04735900000003)
Phosphonic acid,P-(1-naphthalenylmethyl)-, diethyl ester
TERT-BUTYL ((3-BROMO-4,5-DIHYDROISOXAZOL-5-YL)METHYL)CARBAMATE
C9H15BrN2O3 (278.02659800000004)
Dimethyl 2-(4-cyano-2-nitrophenyl)malonate
C12H10N2O6 (278.05388400000004)
4-Methylbenzenesulfonothioic acid S-(4-methylphenyl) ester
C14H14O2S2 (278.04351840000004)
4-Chloro-1H-pyrrolo[2,3-b]pyridine-5-boronic acid pinacol ester
1-(morpholin-4-ylsulfonyl)piperidine-4-carboxylic acid
9-fluoro-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline,dihydrochloride
10-fluoro-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline,dihydrochloride
2-amino-5-fluoro-6-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid
3-(6-CHLORO-PYRIDAZIN-3-YLOXY)-BENZOIC ACID ETHYL ESTER
C13H11ClN2O3 (278.04581659999997)
Sulfamide, N-(((2S)-6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-
(2z)-N-Biphenyl-4-Yl-2-Cyano-3-Hydroxybut-2-Enamide
1-(2-Chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid ethyl ester
Itramin tosylate
C9H14N2O6S (278.05725440000003)
C - Cardiovascular system > C01 - Cardiac therapy > C01D - Vasodilators used in cardiac diseases C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent
Ethyl 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylate
(5-chloro-1H-benzimidazol-2-yl)(4-methylpiperazin-1-yl)methanone
Ethyl 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate
3-[(2,4-Difluorophenoxy)methyl]-4-methoxybenzaldehyde
C15H12F2O3 (278.07544659999996)
8-chloro-7-propan-2-yloxy-2,3-dihydro-1H-cyclopenta[c][1]benzopyran-4-one
3-Methyl-1,5-dithiophen-2-ylpentane-1,5-dione
C14H14O2S2 (278.04351840000004)
N4-(3-fluorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine
N-{[1,1-biphenyl]-4-yl}-5-methyl-1,2-oxazole-3-carboxamide
(3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one
4-(4-Hydroxy-3-Methylphenyl)-6-Phenylpyrimidin-2(5h)-One
4-(2-Hydroxy-4-fluorophenylthio)-butylphosphonic acid
3,9-Dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrouro[3,2-g]chromen-7-one
5-methyl-N-(4-nitrophenyl)-1-oxo-1lambda4-thiophene-2-carboxamide
(+)-Microdiplodiasone
An organic heterobicyclic compound that is 2,3-dihydro-4H-chromen-4-one substituted by hydroxy groups at positions 5 and 7, a methyl group at position 2 and a 5-oxotetrahydrofuran-2-yl group at position 2. Isolated from the endophytic fungus Microdiplodia species, it exhibits antibacterial activity.
{(2E)-4-oxo-2-[(2E)-(pyridin-2-ylmethylidene)hydrazinylidene]-1,3-thiazolidin-5-yl}acetic acid
C11H10N4O3S (278.04735900000003)
Gualenic acid
C15H18O3S (278.09765980000003)
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
4,4-Dihydroxybenzyl sulfone
A sulfone compound having two S-4-hydroxybenzyl substituents. Isolated from the tuber of Gastrodia elata, it exhibits inhibitory effect on platelet aggregation.
1-(2,5-Dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethanone
1-Methyl-2-[(phenylthio)methyl]-3-indolecarbonitrile
2-[(5-Acetyl-3-cyano-6-methyl-2-pyridinyl)thio]acetic acid ethyl ester
benzotriazol-1-yl 1H-indole-5-carboxylate
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
5-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3-isoxazolecarboxamide
C8H5F3N4O2S (278.00853060000003)
N-(3-cyano-2-thiophenyl)-2-[(1-methyl-2-imidazolyl)thio]acetamide
2-[[1-(2-Methoxyethyl)-5-tetrazolyl]thio]-1-phenylethanone
2-[(4-Ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]acetic acid methyl ester
ethyl (E)-3-[5-(3-chlorophenyl)tetrazol-2-yl]prop-2-enoate
C12H11ClN4O2 (278.05704959999997)
1-Bicyclo[2.2.2]oct-2-enyl 4-methylbenzenesulonate
C15H18O3S (278.09765980000003)
N4-(4-fluorophenyl)-N2-methyl-5-nitropyrimidine-2,4,6-triamine
1-[3-(Trifluoromethyl)phenyl]-2-(phenylsilyl)ethane
5-(4-(Dimethylamino)benzylidene)-2-thioxo-1,3-thiazinan-4-one
N-(4-chlorophenyl)-N-(1-pyridin-1-iumyl)carbamimidothioic acid methyl ester
hydrogen ({[(2S)-1-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-hydroxypropan-2-yl]oxy}methyl)phosphonate
6-[(3-methyl-5-nitro-1H-imidazol-3-ium-4-yl)sulfanyl]-7H-purine
6-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose
(4R)-2-[(5-hydroxy-1H-indol-3-yl)methyl]-4-thiazolidinecarboxylic acid
(6-Amino-1-benzyl-3-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-oxidoazanium
3,4,5-Trihydroxy-6-[(3-methylbutanoyl)oxy]oxane-2-carboxylic acid
8-(1,2-Dihydroxypropan-2-yl)-9-hydroxy-8,9-dihydrouro[2,3-h]chromen-2-one
(5E)-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
2-Hydroxy-3-(4-hydroxy-3-sulooxyphenyl)propanoic acid
3,4,5-Trihydroxy-6-(oxolan-2-ylmethoxy)oxane-2-carboxylic acid
(2S)-2-[2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
Treosulfan
L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01A - Alkylating agents > L01AB - Alkyl sulfonates C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D000477 - Alkylating Agents D000970 - Antineoplastic Agents
Alcophosphamide
D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards
Glu-met
A dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage.
9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(2-furyl)-
gamma-Glu-Met
A dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage.
5-NIdR
5-NIdR (1-(β-D-2-Deoxyribofuranosyl)-5-nitroindole), an artificial nucleoside, exhibits the ability to inhibit the replication of DNA lesions generated by Temozolomide (HY-17364). 5-NIdR induces cancer cells apoptosis and arrests cell cycle at G0 phase. 5-NIdR enhances Temozolomide anti-tumor efficacy in murine glioblastoma model[1].