Exact Mass: 198.017305
Exact Mass Matches: 198.017305
Found 500 metabolites which its exact mass value is equals to given mass value 198.017305,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Danshensu
(2R)-3-(3,4-dihydroxyphenyl)lactic acid is a (2R)-2-hydroxy monocarboxylic acid that is (R)-lactic acid substituted at position 3 by a 3,4-dihydroxyphenyl group. It is a (2R)-2-hydroxy monocarboxylic acid and a 3-(3,4-dihydroxyphenyl)lactic acid. It is a conjugate acid of a (2R)-3-(3,4-dihydroxyphenyl)lactate. Danshensu is a natural product found in Salvia miltiorrhiza, Melissa officinalis, and other organisms with data available. Salvianic acid A. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=76822-21-4 (retrieved 2024-06-29) (CAS RN: 76822-21-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Danshensu, an active ingredient of?Salvia miltiorrhiza, shows wide cardiovascular benefit by activating Nrf2 signaling pathway. Danshensu, an active ingredient of?Salvia miltiorrhiza, shows wide cardiovascular benefit by activating Nrf2 signaling pathway.
3-(3,4-Dihydroxyphenyl)lactic acid
3-(3,4-dihydroxyphenyl)lactic acid is a 2-hydroxy monocarboxylic acid and a member of catechols. It is functionally related to a rac-lactic acid. It is a conjugate acid of a 3-(3,4-dihydroxyphenyl)lactate. 3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid is a natural product found in Salvia miltiorrhiza, Salvia sonchifolia, and other organisms with data available. 3-(3,4-Dihydroxyphenyl)lactic acid is a natural catecholamine metabolite present in normal newborns plasma (PMID 1391254) and in normal urine (PMID 7460271) [HMDB]. 3-(3,4-Dihydroxyphenyl)lactic acid is found in rosemary. 3-(3,4-Dihydroxyphenyl)lactic acid is a natural catecholamine metabolite present in normal newborns plasma (PMID 1391254) and in normal urine (PMID 7460271).
Syringic acid
Syringic acid, also known as syringate or cedar acid, belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Outside of the human body, Syringic acid is found, on average, in the highest concentration within a few different foods, such as common walnuts, swiss chards, and olives and in a lower concentration in apples, tarragons, and peanuts. Syringic acid has also been detected, but not quantified in several different foods, such as sweet marjorams, silver lindens, bulgurs, annual wild rices, and barley. This could make syringic acid a potential biomarker for the consumption of these foods. Syringic acid is correlated with high antioxidant activity and inhibition of LDL oxidation. Research suggests that phenolics from wine may play a positive role against oxidation of low-density lipoprotein (LDL), which is a key step in the development of atherosclerosis. Syringic acid is a phenol present in some distilled alcohol beverages. It is also a product of microbial (gut) metabolism of anthocyanins and other polyphenols that have been consumed (in fruits and alcoholic beverages - PMID:18767860). Syringic acid is also a microbial metabolite that can be found in Bifidobacterium (PMID:24958563). Syringic acid is a dimethoxybenzene that is 3,5-dimethyl ether derivative of gallic acid. It has a role as a plant metabolite. It is a member of benzoic acids, a dimethoxybenzene and a member of phenols. It is functionally related to a gallic acid. It is a conjugate acid of a syringate. Syringic acid is a natural product found in Visnea mocanera, Pittosporum illicioides, and other organisms with data available. Syringic acid is a metabolite found in or produced by Saccharomyces cerevisiae. Present in various plants free and combined, e.g. principal phenolic constituent of soyabean meal (Glycine max) A dimethoxybenzene that is 3,5-dimethyl ether derivative of gallic acid. D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents KEIO_ID S018 Syringic acid is correlated with high antioxidant activity and inhibition of LDL oxidation. Syringic acid is correlated with high antioxidant activity and inhibition of LDL oxidation.
Nitrofurazone
Nitrofurazone is only found in individuals that have used or taken this drug. It is a topical anti-infective agent effective against gram-negative and gram-positive bacteria. It is used for superficial wounds, burns, ulcers, and skin infections. Nitrofurazone has also been administered orally in the treatment of trypanosomiasis. [PubChem]The exact mechanism of action is unknown. Nitrofurazone inhibits several bacterial enzymes, especially those involved in the aerobic and anaerobic degradation of glucose and pyruvate. This activity is believed also to affect pyruvate dehydrogenase, citrate synthetase, malate dehydrogenase, glutathione reductase, and pyruvate decarboxylase. P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01C - Agents against leishmaniasis and trypanosomiasis > P01CC - Nitrofuran derivatives B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05C - Irrigating solutions > B05CA - Antiinfectives D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AF - Nitrofuran derivatives D - Dermatologicals > D09 - Medicated dressings > D09A - Medicated dressings > D09AA - Medicated dressings with antiinfectives S - Sensory organs > S02 - Otologicals > S02A - Antiinfectives > S02AA - Antiinfectives C78272 - Agent Affecting Nervous System > C29698 - Antispasmodic Agent S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives D000890 - Anti-Infective Agents
Vanillylmandelic acid (VMA)
Vanillylmandelic acid, also known as vanillylmandelate or VMA, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Vanillylmandelic acid is a sweet and vanilla tasting compound. Vanillylmandelic acid (VMA) is a chemical intermediate in the synthesis of artificial vanilla flavorings and is an end-stage metabolite of the catecholamines (dopamine, epinephrine, and norepinephrine). Vanillylmandelic acid exists in all living organisms, ranging from bacteria to plants to humans. Within humans, vanillylmandelic acid participates in a number of enzymatic reactions. In particular, vanillylmandelic acid can be biosynthesized from 3-methoxy-4-hydroxyphenylglycolaldehyde through its interaction with the enzyme aldehyde dehydrogenase. In addition, vanillylmandelic acid and pyrocatechol can be biosynthesized from 3,4-dihydroxymandelic acid and guaiacol through the action of the enzyme catechol O-methyltransferase. Urinary VMA is elevated in patients with tumors that secrete catecholamines. Urinary VMA tests may also be used to diagnose neuroblastomas, and to monitor treatment of these conditions. VMA urinalysis tests can be used to diagnose an adrenal gland tumor called pheochromocytoma, a tumor of catecholamine-secreting chromaffin cells. Vanillylmandelic acid (VMA) is produced in the liver and is a major product of norepinephrine and epinephrine metabolism excreted in the urine. Vanillylmandelic acid is one of the products of the catabolism of catecholamines (epinephrine, norepinephrine and dopamine). High levels of vanillylmandelic acid can indicate an adrenal gland tumor (pheochromocytoma) or another type of tumor that produces catecholamines. (WebMD) [HMDB] D000890 - Anti-Infective Agents > D000892 - Anti-Infective Agents, Urinary > D008333 - Mandelic Acids Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID H056 Vanillylmandelic acid is the endproduct of epinephrine and norepinephrine metabolism. Vanillylmandelic acid can be used as an indication of the disorder in neurotransmitter metabolism as well. Vanillylmandelic acid has antioxidant activity towards DPPH radical with an IC50 value of 33 μM[1].
3-Dechloroethylifosfamide
3-Dechloroethylifosfamide is an inactive metabolite of the antitumour, alkylating drug Ifosfamide. It is a member of the compound class called oxazaphosphorines Oxazaphosphorines are any saturated six-membered heterocycle containing three carbon atoms and one each of oxygen, nitrogen and phosphorus, especially one in which the phosphorus atom is linked to both the nitrogen and oxygen atoms. It is formed from its side-chain oxidation leading to the liberation of chloroacetaldehyde (PMID: 9054957). 3-dechloroethylifosfamide can be biosynthesized from ifosfamide through the action of several CYP450 enzymes including CYP3A4, CYP3A5, and CYP2B6 (PMID: 15875221). The duration of ifosfamide infusion influences the amount of 3-dechloroethylifosfamide that is produced (PMID: 11408362). 3-dechloroethylifosfamide is only found in individuals who have consumed or received the drug Ifosfamide. D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards
2-Dechloroethylifosfamide
2-Dechloroethylifosfamide is a metabolite of the antitumor, alkylating drug Ifosfamide. 2-dechloroethylifosfamide is a member of the compound class known as oxazaphosphorines. Oxazaphosphorines are any saturated six-membered heterocycle containing three carbon atoms and one each of oxygen, nitrogen and phosphorus, especially one in which the phosphorus atom is linked to both the nitrogen and oxygen atoms. 2-dechloroethylifosfamide can be biosynthesized from ifosfamide through the action of cytochrome P450 enzymes including CYP3A4, CYP3A5, and CYP2B6 (PMID: 15875221). 2-dechloroethylifosfamide is only found in individuals who have consumed or received the drug Ifosfamide. D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards
(3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvic acid
A 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene group (the 1R,5R,6S stereoisomer).
4,6-Dinitro-O-cresol
CONFIDENCE standard compound; INTERNAL_ID 230; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4289; ORIGINAL_PRECURSOR_SCAN_NO 4287 CONFIDENCE standard compound; INTERNAL_ID 230; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4380; ORIGINAL_PRECURSOR_SCAN_NO 4377 CONFIDENCE standard compound; INTERNAL_ID 230; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4288; ORIGINAL_PRECURSOR_SCAN_NO 4286 CONFIDENCE standard compound; INTERNAL_ID 230; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4314; ORIGINAL_PRECURSOR_SCAN_NO 4311 CONFIDENCE standard compound; INTERNAL_ID 230; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4293; ORIGINAL_PRECURSOR_SCAN_NO 4289 CONFIDENCE standard compound; INTERNAL_ID 230; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4281; ORIGINAL_PRECURSOR_SCAN_NO 4279 D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals
Ethyl gallate
Ethyl gallate is a gallate ester obtained by the formal condensation of gallic acid with ethanol. It has a role as a plant metabolite. Ethyl gallate is a natural product found in Limonium axillare, Dimocarpus longan, and other organisms with data available. Ethyl gallate occurs, inter alia, in Indian gooseberry (Phyllanthus emblica). Ethyl gallate is found in many foods, some of which include grape wine, fruits, guava, and vinegar. Occurs, inter alia, in Indian gooseberry (Phyllanthus emblica). Ethyl gallate is found in many foods, some of which are grape wine, fruits, guava, and vinegar. A gallate ester obtained by the formal condensation of gallic acid with ethanol. Ethyl gallate is a nonflavonoid phenolic compound and also a scavenger of hydrogen peroxide. Ethyl gallate is a nonflavonoid phenolic compound and also a scavenger of hydrogen peroxide.
3,4-O-Dimethylgallic acid
3,4-O-Dimethylgallic acid is a polyphenol metabolite detected in biological fluids (PMID: 20428313). A polyphenol metabolite detected in biological fluids [PhenolExplorer]
Dihydroxyacetone Phosphate Acyl Ester
1-acylglycerone 3-phosphate is found in the glycerophospholipid metabolism and ether lipid metabolism pathways. In the glycerophospholipid metabolism pathway, 1-acylglycerone 3-phosphate is created from glycerone phosphate, a reaction catalyzed by glyceronephosphate O-acyltransferase [EC:2.3.1.42]. 1-acylglycerone 3-phosphate is then converted to 1-acyl-sn-3-glycercol-phosphate or enters ether lipid metabolism. The conversion to 1-acyl-sn-3-glycercol-phosphate is catalyzed by 1-acylglycerone phosphate reductase [EC:1.1.1.101]. Within the ether lipid metabolism pathway, 1-acylglycerone 3-phosphate is converted to 1-alkyl-glycerone-3-phosphate through the action of alkyldihydroxyacetonephosphate synthase [EC:2.5.1.26]. 1-acylglycerone 3-phosphate is found in the glycerophospholipid metabolism and ether lipid metabolism pathways.
3-Hydroxy-4-methoxymandelate
3-hydroxy-4-methoxymandelate is an urinary organic acid used to screen for inherited metabolic diseases.
4-Methyldibenzothiophene
4-Methyldibenzothiophene is a constituent of the rhizomes of rhubarb (Rheum palmatum) and starfruit aroma. Constituent of the rhizomes of rhubarb (Rheum palmatum) and starfruit aroma
(±)-Sulfobutanedioic acid
(±)-Sulfobutanedioic acid is present in can-end cements. Present in can-end cements
2,4(1H,3H)-Pyrimidinedione, 1-(2,3-dihydro-2-furanyl)-5-fluoro-
C8H7FN2O3 (198.04406840000001)
Methoxyhydroxymandelic Acid
D000890 - Anti-Infective Agents > D000892 - Anti-Infective Agents, Urinary > D008333 - Mandelic Acids
7-Aminobenzo[d]isothiazol-3(2H)-one 1,1-dioxide
C7H6N2O3S (198.00991259999998)
4-maleyl-acetoacetate
4-maleyl-acetoacetate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 4-maleyl-acetoacetate can be found in a number of food items such as grass pea, vanilla, burdock, and pomegranate, which makes 4-maleyl-acetoacetate a potential biomarker for the consumption of these food products.
Vanillylmandelic acid
D000890 - Anti-Infective Agents > D000892 - Anti-Infective Agents, Urinary > D008333 - Mandelic Acids An aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid. Vanillylmandelic acid is the endproduct of epinephrine and norepinephrine metabolism. Vanillylmandelic acid can be used as an indication of the disorder in neurotransmitter metabolism as well. Vanillylmandelic acid has antioxidant activity towards DPPH radical with an IC50 value of 33 μM[1].
2-(methylsulfanyl)thieno[3,2-d]pyrimidin-4(1h)-one
(E)-2-(1-propynyl)-5-(3,5-hexadien-1-ynyl)-thiophene|2-(3,5-Hexadien-1-ynyl)-5-(1-propynyl)thiophene|2-Propin-(1)-yl-5-hexadien-(3,5)-in-(1)-yl-thiophen|5-(Prop-1-in-yl)-2-(hexa-3,5-dien-1-in-yl)-thiophen|5--2--thiophen
2-(Buten-(3)-in-(1)-yl)-5-(penten-(3)-in-(1)-yl)-trans-thiophen|2--5--trans-thiophen|trans-5--2--thiophen
4,5-Dihydroxyisophthalic acid
A hydroxybenzoic acid that is isophthalic acid (benzene-1,3-dicarboxylic acid) in which the hydrogens at positions 4 and 5 have been replaced by hydroxy groups. An inhibitor of brain glutamate decarboxylase.
4-Oxo-4H-pyran-2,6-dicarboxylic acid 2-methyl ester
2-(5,6-Dihydroxy-5,6-dihydro-cyclopenta[c]furan-4-yl)acetic acid
2-Phenyl-5-(1-propynyl)-thiophene|2-Phenyl-5-(1-propynyl)thiophene|2-Phenyl-5-prop-1-inyl-thiophen|2-phenyl-5-prop-1-ynyl-thiophene|2-Phenyl-5-propin-(1)-yl-thiophen|5-Phenyl-2--thiophen|5-phenyl-2-propynylthiophene
Sodium ascorbate
Minute crystals or white powder. pH of aqueous solutions 5.6 to 7.0 or even higher (a 10\\\\% solution, made from a commercial grade, may have a pH of 7.4 to 7.7). (NTP, 1992) Sodium ascorbate is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ascorbic acid by a sodium ion. It has a role as a food antioxidant, a flour treatment agent, a coenzyme, a plant metabolite, a human metabolite, a Daphnia magna metabolite and a reducing agent. It is an organic sodium salt and a vitamin C. It contains a L-ascorbate. A six carbon compound related to glucose. It is found naturally in citrus fruits and many vegetables. Ascorbic acid is an essential nutrient in human diets, and necessary to maintain connective tissue and bone. Its biologically active form, vitamin C, functions as a reducing agent and coenzyme in several metabolic pathways. Vitamin C is considered an antioxidant. See also: Ascorbic Acid (has active moiety) ... View More ... An organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ascorbic acid by a sodium ion. D020011 - Protective Agents > D000975 - Antioxidants D018977 - Micronutrients > D014815 - Vitamins L-Ascorbic acid sodium salt (Sodium ascorbate), an electron donor, is an endogenous antioxidant agent. L-Ascorbic acid sodium salt selectively inhibits Cav3.2 channels with an IC50 of 6.5 μM. L-Ascorbic acid sodium salt is also a collagen deposition enhancer and an elastogenesis inhibitor[1][2][3]. L-Ascorbic acid sodium salt (Sodium ascorbate), an electron donor, is an endogenous antioxidant agent. L-Ascorbic acid sodium salt selectively inhibits Cav3.2 channels with an IC50 of 6.5 μM. L-Ascorbic acid sodium salt is also a collagen deposition enhancer and an elastogenesis inhibitor[1][2][3].
M3OMG
Methyl 3,4-dihydroxy-5-methoxybenzoate is a natural product found in Crinodendron hookerianum and Acer rubrum with data available. Methyl 3-O-methylgallate (M3OMG) possesses antioxidant effect and can protect neuronal cells from oxidative damage[1].
Dinitro-ortho-cresol
D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 3120
Vanillyl mandelic acid
Vanillylmandelic acid is the endproduct of epinephrine and norepinephrine metabolism. Vanillylmandelic acid can be used as an indication of the disorder in neurotransmitter metabolism as well. Vanillylmandelic acid has antioxidant activity towards DPPH radical with an IC50 value of 33 μM[1].
Vanillomandelc acid
Vanillylmandelic acid is the endproduct of epinephrine and norepinephrine metabolism. Vanillylmandelic acid can be used as an indication of the disorder in neurotransmitter metabolism as well. Vanillylmandelic acid has antioxidant activity towards DPPH radical with an IC50 value of 33 μM[1].
Syringic acid
Syringic acid is correlated with high antioxidant activity and inhibition of LDL oxidation. Syringic acid is correlated with high antioxidant activity and inhibition of LDL oxidation.
Nitrofurazone
P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01C - Agents against leishmaniasis and trypanosomiasis > P01CC - Nitrofuran derivatives B - Blood and blood forming organs > B05 - Blood substitutes and perfusion solutions > B05C - Irrigating solutions > B05CA - Antiinfectives D - Dermatologicals > D08 - Antiseptics and disinfectants > D08A - Antiseptics and disinfectants > D08AF - Nitrofuran derivatives D - Dermatologicals > D09 - Medicated dressings > D09A - Medicated dressings > D09AA - Medicated dressings with antiinfectives S - Sensory organs > S02 - Otologicals > S02A - Antiinfectives > S02AA - Antiinfectives C78272 - Agent Affecting Nervous System > C29698 - Antispasmodic Agent S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives D000890 - Anti-Infective Agents CONFIDENCE standard compound; INTERNAL_ID 1286; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2678; ORIGINAL_PRECURSOR_SCAN_NO 2674 CONFIDENCE standard compound; INTERNAL_ID 1286; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2695; ORIGINAL_PRECURSOR_SCAN_NO 2692 CONFIDENCE standard compound; INTERNAL_ID 1286; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2685; ORIGINAL_PRECURSOR_SCAN_NO 2682 CONFIDENCE standard compound; INTERNAL_ID 1286; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2680; ORIGINAL_PRECURSOR_SCAN_NO 2676 CONFIDENCE standard compound; INTERNAL_ID 1286; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2704; ORIGINAL_PRECURSOR_SCAN_NO 2701 CONFIDENCE standard compound; INTERNAL_ID 1286; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 2698; ORIGINAL_PRECURSOR_SCAN_NO 2695
2-(hexa-3E,5-dien-1-yn-1-yl)-5-(prop-1-yn-1-yl)thiophene
1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
C7H6N2O3S (198.00991259999998)
1,3,4-Thiadiazolidine-2-sulfonamide,5-(methylamino)-(9CI)
5-(chloromethyl)furo[2,3-d]pyrimidine-2,4-diamine
C7H7ClN4O (198.03083619999998)
imidazo[1,2-a]pyridine-3-sulfonic acid
C7H6N2O3S (198.00991259999998)
(1-(4-METHOXYPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-5-YL)METHANOL
(6,7-DIMETHYL-2-OXO-2,3-DIHYDRO-1H-INDOL-3-YL)-ACETIC ACID
N1-(2-FLUORO-5-NITROPHENYL)ACETAMIDE
C8H7FN2O3 (198.04406840000001)
METHYL 4-METHYL-2-(METHYLSULFANYL)-5-PYRIMIDINECARBOXYLATE
N-(2-FLUORO-6-NITRO-PHENYL)-ACETAMIDE
C8H7FN2O3 (198.04406840000001)
2,3-Dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarbaldehyde
1-(5-METHYL-4H-1,2,4-TRIAZOL-3-YL)ETHANAMINE DIHYDROCHLORIDE
GAMMA-METHYL-A-(TRIFLUOROMETHYL)-GAMMA-VALEROLACTONE
METHYL 6-METHYL-2-(METHYLTHIO)PYRIMIDINE-4-CARBOXYLATE
2-(4-(METHYLTHIO)PHENYL)-2-OXOACETALDEHYDE HYDRATE
(TETRAHYDRO-2H-PYRAN-4-YL)METHANESULFONYL CHLORIDE
Methyl 2-amino-4-cyclopropylthiazole-5-carboxylate
Imidazo[1,2-a]pyridine-8-carboxylic acid hydrochloride
1-(6-chloro-5H-imidazo[2,1-b][1,3]oxazin-3-yl)ethanone
2-Fluoro-N-methyl-4-nitrobenzamide
C8H7FN2O3 (198.04406840000001)
N-(3-CHLORO-PHENYL)-2-[(E)-HYDROXYIMINO]-ACETAMIDE
IMIDAZO[1,2-A]PYRIDINE-5-CARBOXYLIC ACID HYDROCHLORIDE
Imidazo[1,2-A]Pyridine-2-Carboxylic Acid Hydrochloride
5-(2-chloro-6-fluorophenyl)-2H-tetrazole
C7H4ClFN4 (198.01085059999997)
7-(Chloromethyl)-3,4-dihydro-2H-benzo[b][1,4]dioxepine
5-OXO-3,5-DIHYDRO-2H-THIAZOLO[3,2-A]PYRIMIDINE-6-CARBOXYLIC ACID
C7H6N2O3S (198.00991259999998)
1-(2,2,2-TRIFLUOROETHYL)-3-(TRIFLUOROMETHYL)BENZENE
2,5-Difluoro-4-(1H-tetrazol-1-yl)phenol
C7H4F2N4O (198.03531579999998)
DIHYDRO-1-METHYL-3-(2-PROPEN-1-YL)-2-THIOXO-4,6(1H,5H)-PYRIMIDINEDIONE
(5-Fluoropyridin-2-yl)methanamine dihydrochloride
C6H9Cl2FN2 (198.01267860000002)
5-Fluoro-N-methyl-2-nitrobenzamide
C8H7FN2O3 (198.04406840000001)
2-acetamido-5-fluoropyridine-3-carboxylic acid
C8H7FN2O3 (198.04406840000001)
4-Amino-7H-pyrrolo[2,3-d]pyrimidine-2-sulfinic acid
2-Chloro-6-fluoroquinazolin-4(3H)-one
C8H4ClFN2O (197.99961759999997)
2-Chloro-7-fluoro-4(1H)-quinazolinone
C8H4ClFN2O (197.99961759999997)
1,7-DIMETHYL-2-CHLORO-6-OXO-PURINE
C7H7ClN4O (198.03083619999998)
2-Cyanoquinoline-4-carboxylic acid
C11H6N2O2 (198.04292560000002)
Propanedinitrile,2-(1,3-benzodioxol-5-ylmethylene)-
C11H6N2O2 (198.04292560000002)
7-Chloro-3-(2-hydroxyethyl)-1H-pyrazolo[4,3-d]pyrimidine
C7H7ClN4O (198.03083619999998)
6-bromo-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidine
C7H7ClN4O (198.03083619999998)
6-amino-1,1-dioxo-1,2-benzothiazol-3-one
C7H6N2O3S (198.00991259999998)
(1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid
Thieno[3,2-c]pyridine-2-carboxylic acid, 3-amino-4,5,6,7-tetrahydro- (9CI)
2-AMINOMETHYL-3-FLUOROPYRIDINE DIHYDROCHLORIDE
C6H9Cl2FN2 (198.01267860000002)
2-METHYL-1-(1-METHYL-1H-IMIDAZOL-2-YL)PROPYL]AMINE
C7H7ClN4O (198.03083619999998)
1H-Benzimidazole,2-(chlorofluoromethyl)-5-methyl-(9CI)
2,2,3,3,3-Pentafluoro-propionamidine HCl
C3H4ClF5N2 (197.99831539999997)
5-chloro-2,3-dihydro-1-benzofuran-7-carboxylic acid
2-(Methylthio)-5-pyrimidinecarboxylic acid ethyl ester
6-chloro-[1,2,4]triazolo[1,5-b]pyridazine-2-carboxylic acid
t-butyl(dichloromethyl)dimethylsilane
C7H16Cl2Si (198.03982760000002)
Thiazolo[5,4-b]pyridine-2(1H)-thione, 5-methoxy- (9CI)
4-Methyl-1-piperazinecarbonyl chloride hydrochloride
3,3-Dimethylbutyl Methyl Dichlorosilane
C7H16Cl2Si (198.03982760000002)
trans-2-(3,4-difluorophenyl) cyclopropanecarboxylic acid
PotassiuM (2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylate
Tetrahydro-2-thioxo-5-(trifluoromethyl)-4(1H)-pyrimidinone
C5H5F3N2OS (198.00746759999998)
3-(Methylthio)-6,7-dihydrobenzo[c]thiophen-4(5H)-one
N-(5-fluoro-2-nitrophenyl)acetamide
C8H7FN2O3 (198.04406840000001)
2-(2,5-Difluorophenyl)-cyclopropanecarboxylic acid
Tris(hydroxymethyl)(bromomethyl)methane
C5H11BrO3 (197.98915159999999)
3-(alpha-aminoethyl)-5-methyl-4H-1,2,4-triazole dihydrochloride
5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXYLIC ACID
4-Azidobenzenesulfonamide
D000890 - Anti-Infective Agents > D013424 - Sulfanilamides
Thiazolo[5,4-d]pyrimidine, 5-amino-2-(methylthio)-
4-fumarylacetoacetate(2-)
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D-erythrose 4-phosphate(2-)
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate
cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate
(2-Methyl-3,5-dinitrophenyl)azanium
C7H8N3O4+ (198.05147879999998)
(4-Methyl-3,5-dinitrophenyl)azanium
C7H8N3O4+ (198.05147879999998)
cis-3,4-Dihydroxycyclohexa-1(6),2-diene-1,2-dicarboxylate
2,3-dideoxy-beta-D-ribose 5-phosphate
A 2,3-dideoxyribose phosphate that is the 2,3-dideoxy analogue of beta-D-ribofuranose 5-phosphate.
(2S)-2-[(4R)-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl]propane-1,2-diol
1-(2,5-Dihydro-2-furanyl)-5-fluorouracil
C8H7FN2O3 (198.04406840000001)
1,1-Dimethoxy-2,4-dichloro-3-methylenebutane
C7H12Cl2O2 (198.02143120000002)
L-erythrulose 4-phosphate(2-)
An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-erythrulose 4-phosphate. Major structure at pH 7.3.
2-Dechloroethylifosfamide
D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards
Dechloroethylcyclophosphamide
D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D009588 - Nitrogen Mustard Compounds D000970 - Antineoplastic Agents > D018906 - Antineoplastic Agents, Alkylating > D010752 - Phosphoramide Mustards
4-fumarylacetoacetate(2-)
A dicarboxylic acid dianion resuting from removal of a proton from both carboxy groups of 4-fumarylacetoacetic acid.
D-erythrulose 4-phosphate(2-)
An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 4-phosphate. Major structure at pH 7.3.
L-DABA (hydrobromide)
L-DABA (L-2,4-Diaminobutyric acid) hydrobromide is a week GABA transaminase inhibitor with an IC50 of larger than 500 μM; exhibits antitumor activity in vivo and in vitro.