Exact Mass: 314.0337272
Exact Mass Matches: 314.0337272
Found 500 metabolites which its exact mass value is equals to given mass value 314.0337272,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Pectolinarigenin
Pectolinarigenin is a dimethoxyflavone that is the 6,4-dimethyl ether derivative of scutellarein. It has a role as a plant metabolite. It is a dimethoxyflavone and a dihydroxyflavone. It is functionally related to a scutellarein. Pectolinarigenin is a natural product found in Eupatorium cannabinum, Chromolaena odorata, and other organisms with data available. Pectolinarigenin is a dual inhibitor of COX-2/5-LOX. Anti-inflammatory activity[1]. Pectolinarigenin has potent inhibitory activities on melanogenesis[2]. Pectolinarigenin is a dual inhibitor of COX-2/5-LOX. Anti-inflammatory activity[1]. Pectolinarigenin has potent inhibitory activities on melanogenesis[2]. Pectolinarigenin is a dual inhibitor of COX-2/5-LOX. Anti-inflammatory activity[1]. Pectolinarigenin has potent inhibitory activities on melanogenesis[2].
Cirsimaritin
Cirsimaritin, also known as 4,5-dihydroxy-6,7-dimethoxyflavone or scrophulein, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, cirsimaritin is considered to be a flavonoid lipid molecule. Cirsimaritin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cirsimaritin can be found in a number of food items such as italian oregano, lemon verbena, winter savory, and rosemary, which makes cirsimaritin a potential biomarker for the consumption of these food products.
Valdecoxib
C16H14N2O3S (314.07250940000006)
Valdecoxib is a prescription drug used in the treatment of osteoarthritis, rheumatoid arthritis, and painful menstruation and menstrual symptoms. It is classified as a nonsteroidal anti-inflammatory drug, or NSAID, and should not be taken by anyone allergic to these types of medications. [HMDB] Valdecoxib is a prescription drug used in the treatment of osteoarthritis, rheumatoid arthritis, and painful menstruation and menstrual symptoms. It is classified as a nonsteroidal anti-inflammatory drug, or NSAID, and should not be taken by anyone allergic to these types of medications. M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AH - Coxibs D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D004791 - Enzyme Inhibitors > D016861 - Cyclooxygenase Inhibitors > D052246 - Cyclooxygenase 2 Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents
rofecoxib
C17H14O4S (314.06127640000005)
M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AH - Coxibs D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D004791 - Enzyme Inhibitors > D016861 - Cyclooxygenase Inhibitors > D052246 - Cyclooxygenase 2 Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor > C80509 - COX-2 Inhibitor D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor COVID info from COVID-19 Disease Map D000893 - Anti-Inflammatory Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Nuarimol
C17H12ClFN2O (314.06221439999996)
CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8953; ORIGINAL_PRECURSOR_SCAN_NO 8952 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4396; ORIGINAL_PRECURSOR_SCAN_NO 4394 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8962; ORIGINAL_PRECURSOR_SCAN_NO 8959 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8997; ORIGINAL_PRECURSOR_SCAN_NO 8995 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4376; ORIGINAL_PRECURSOR_SCAN_NO 4372 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8980; ORIGINAL_PRECURSOR_SCAN_NO 8977 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4391; ORIGINAL_PRECURSOR_SCAN_NO 4388 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4409; ORIGINAL_PRECURSOR_SCAN_NO 4405 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8992; ORIGINAL_PRECURSOR_SCAN_NO 8990 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9005; ORIGINAL_PRECURSOR_SCAN_NO 9001 CONFIDENCE standard compound; INTERNAL_ID 1244; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4406; ORIGINAL_PRECURSOR_SCAN_NO 4404 D016573 - Agrochemicals D010575 - Pesticides
Malaoxon
Malaoxon is a metabolite of malathion. Malaoxon is a chemical compound with the formula C10H19O7PS. More specifically, it is a phosphorothioate. It is a breakdown product of, and more toxic than, malathion. (Wikipedia) CONFIDENCE standard compound; EAWAG_UCHEM_ID 3713 D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Aflatoxin B2
Aflatoxin B2 is a metabolite of Aspergillus flavus and Aspergillus parasiticus (Hugo Vanden Bossche, D.W.R. Mackenzie and G. Cauwenbergh. Aspergillus and Aspergillosis, 1987). D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins D009676 - Noxae > D011042 - Poisons > D000348 - Aflatoxins Metabolite of Aspergillus flavus
Dantrolene
Dantrolene is only found in individuals that have used or taken this drug.Chemically, dantrolene is a hydantoin derivative, but does not exhibit antiepileptic activity like other hydantoin derivates such as phenytoin.Dantrolene depresses excitation-contraction coupling in skeletal muscle by binding to the ryanodine receptor 1, and decreasing intracellular calcium concentration. Ryanodine receptors mediate the release of calcium from the sarcoplasmic reticulum, an essential step in muscle contraction. M - Musculo-skeletal system > M03 - Muscle relaxants > M03C - Muscle relaxants, directly acting agents > M03CA - Dantrolene and derivatives D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant D002491 - Central Nervous System Agents
Geranyl-PP
Geranyl diphosphate is the precursor of monoterpenes, a large family of natural occurring C10 compounds predominately found in plants and animals. Geranyl diphosphate is regarded as a key intermediate in the steroid, isoprene and terpene biosynthesis pathways and is used by organisms in the biosynthesis of farnesyl pyrophosphate, geranylgeranyl pyrophosphate, cholesterol, terpenes and terpenoids. (wikipedia). In humans, geranyl diphosphate synthase (GPPS) catalyzes the condensation of dimethylallyl diphosphate (DMAPP) and isopentenyl diphosphate (IPP) to form geranyl diphosphate. Animals produce IPP through the mevalonate (MVA) pathway. Isoprenoid compounds have been implicated in several human disease states including coronary heart disease, blindness, infectious hepatitis and cancer.; ; Geranyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia; Geranyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of farnesyl pyrophosphate, geranylgeranyl pyrophosphate, cholesterol, terpenes and terpenoids. Geranyl diphosphate is the precursor of monoterpenes, a large family of natural occurring C10 compounds predominately found in plants and animals. Geranyl diphosphate is regarded as a key intermediate in the steroid, isoprene and terpene biosynthesis pathways and is used by organisms in the biosynthesis of farnesyl pyrophosphate, geranylgeranyl pyrophosphate, cholesterol, terpenes and terpenoids. (wikipedia). In humans, geranyl diphosphate synthase (GPPS) catalyzes the condensation of dimethylallyl diphosphate (DMAPP) and isopentenyl diphosphate (IPP) to form geranyl diphosphate. Animals produce IPP through the mevalonate (MVA) pathway. Isoprenoid compounds have been implicated in several human disease states including coronary heart disease, blindness, infectious hepatitis and cancer. Geranyl pyrophosphate is an intermediate in the HMG-CoA reductase pathway used by organisms in the biosynthesis of terpenes and terpenoids. -- Wikipedia.
5'-Phosphoribosyl-N-formylglycinamide
C8H15N2O9P (314.05151500000005)
5-phosphoribosyl-n-formylglycinamide, also known as N-formyl-gar or N-formylglycinamide ribonucleotide, is a member of the class of compounds known as glycinamide ribonucleotides. Glycinamide ribonucleotides are compounds in which the amide N atom of glycineamide is linked to the C-1 of a ribosyl (or deoxyribosyl) moiety. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety. 5-phosphoribosyl-n-formylglycinamide is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 5-phosphoribosyl-n-formylglycinamide can be found in a number of food items such as rosemary, mexican groundcherry, common wheat, and bitter gourd, which makes 5-phosphoribosyl-n-formylglycinamide a potential biomarker for the consumption of these food products. 5-phosphoribosyl-n-formylglycinamide exists in all living species, ranging from bacteria to humans. In humans, 5-phosphoribosyl-n-formylglycinamide is involved in few metabolic pathways, which include azathioprine action pathway, mercaptopurine action pathway, purine metabolism, and thioguanine action pathway. 5-phosphoribosyl-n-formylglycinamide is also involved in several metabolic disorders, some of which include mitochondrial DNA depletion syndrome, aICA-Ribosiduria, molybdenum cofactor deficiency, and xanthinuria type I. 5-Phosphoribosyl-N-formylglycinamide, also known as FGAR or N-formyl-GAR, belongs to the class of organic compounds known as glycinamide ribonucleotides. Glycinamide ribonucleotides are compounds in which the amide N atom of glycineamide is linked to the C-1 of a ribosyl (or deoxyribosyl) moiety. FGAR is an extremely weak basic (essentially neutral) compound (based on its pKa). FGAR is a substrate for phosphoribosylformylglycinamidine synthase. It is involved in aminoimidazole ribonucleotide biosynthesis and plays a vital role in purine metabolism as well as in the conversion of glutamine to glutamate.
Clorazepate
C16H11ClN2O3 (314.04581659999997)
Clorazepate is only found in individuals that have used or taken this drug. It is a water-soluble benzodiazepine derivative effective in the treatment of anxiety. It has also muscle relaxant and anticonvulsant actions. [PubChem]Benzodiazepines bind nonspecifically to benzodiazepine receptors BNZ1, which mediates sleep, and BNZ2, which affects affects muscle relaxation, anticonvulsant activity, motor coordination, and memory. As benzodiazepine receptors are thought to be coupled to gamma-aminobutyric acid-A (GABAA) receptors, this enhances the effects of GABA by increasing GABA affinity for the GABA receptor. Binding of the inhibitory neurotransmitter GABA to the site opens the chloride channel, resulting in a hyperpolarized cell membrane that prevents further excitation of the cell. D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants
Irisolidone
Irisolidone is a major isoflavone found in Pueraria lobata flowers. Irisolidone exhibits potent hepatoprotective activity. Irisolidone shows the high efficacy for volume-regulated anion channels (VRAC) blockade (IC50=9.8 μM)[1][2][3]. Irisolidone is a major isoflavone found in Pueraria lobata flowers. Irisolidone exhibits potent hepatoprotective activity. Irisolidone shows the high efficacy for volume-regulated anion channels (VRAC) blockade (IC50=9.8 μM)[1][2][3].
Pisatin
Stress metabolite from Pisum sativum (pea) and Trifolium pratense (red clover). Pisatin is found in many foods, some of which are pulses, tea, common pea, and herbs and spices. Pisatin is found in common pea. Pisatin is a stress metabolite from Pisum sativum (pea) and Trifolium pratense (red clover). D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents
Wedelolactone
Wedelolactone suppresses LPS-induced caspase-11 expression by directly inhibits the IKK Complex. Wedelolactone also inhibits 5-lipoxygenase (5-Lox) with an IC50 of 2.5 μM. Wedelolactone induces caspase-dependent apoptosis in prostate cancer cells via downregulation of PKCε without inhibiting Akt. Wedelolactone can extract from Eclipta alba, and it can be used for the research of cancer[1][2][3]. Wedelolactone suppresses LPS-induced caspase-11 expression by directly inhibits the IKK Complex. Wedelolactone also inhibits 5-lipoxygenase (5-Lox) with an IC50 of 2.5 μM. Wedelolactone induces caspase-dependent apoptosis in prostate cancer cells via downregulation of PKCε without inhibiting Akt. Wedelolactone can extract from Eclipta alba, and it can be used for the research of cancer[1][2][3]. Wedelolactone suppresses LPS-induced caspase-11 expression by directly inhibits the IKK Complex. Wedelolactone also inhibits 5-lipoxygenase (5-Lox) with an IC50 of 2.5 μM. Wedelolactone induces caspase-dependent apoptosis in prostate cancer cells via downregulation of PKCε without inhibiting Akt. Wedelolactone can extract from Eclipta alba, and it can be used for the research of cancer[1][2][3].
4,6-Dihydroxy-5,7-dimethoxyflavone
Pinobanksin acetate
Pinobanksin 3-O-acetate is a member of dihydroflavonols. 3-O-Acetylpinobanksin is a natural product found in Populus koreana, Ozothamnus stirlingii, and other organisms with data available. Pinobanksin 3-acetate is a one of Pinobanksin ester derivatives that can be isolated from Sonoran propolis[1].
chrysanthemyl diphosphate
Calcium salicylate
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
(2R,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl diphosphate
MBS Crosslinker
C15H10N2O6 (314.05388400000004)
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents
skrofulein
Cirsimaritin is a dimethoxyflavone that is flavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5 and 4 respectively. It is a dimethoxyflavone and a dihydroxyflavone. It is functionally related to a flavone. Cirsimaritin is a natural product found in Achillea santolina, Schoenia cassiniana, and other organisms with data available. See also: Tangerine peel (part of).
2',7-Dihydroxy-4',5'-dimethoxyisoflavone
2,7-Dihydroxy-4,5-dimethoxyisoflavone is a polyphenol metabolite detected in biological fluids (PMID: 20428313). A polyphenol metabolite detected in biological fluids [PhenolExplorer]
Gnaphaliin
Gnaphaliin is found in herbs and spices. Gnaphaliin is a constituent of Helichrysum italicum (curry plant)
Muscomosin
Muscomosin is found in herbs and spices. Muscomosin is a constituent of Muscari comosum (tassel hyacinth). Constituent of Muscari comosum (tassel hyacinth). Muscomosin is found in herbs and spices.
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol is found in common oregano. 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol is isolated from Perilla frutescens (perilla) and the callus cultures of Lavandula angustifolia (lavender). Isolated from the callus cultures of Lavandula angustifolia (lavender).
3,4,5-trihydroxy-6-(4-hydroxybenzoyloxy)oxane-2-carboxylic acid
3',7-Dihydroxy-4',8-dimethoxyisoflavone
3,7-Dihydroxy-4,8-dimethoxyisoflavone is isolated from Myroxylon balsamum (Tolu balsam). Isolated from Myroxylon balsamum (Tolu balsam)
4',5-Dihydroxy-7,8-dimethoxyflavone
4,5-Dihydroxy-7,8-dimethoxyflavone is found in citrus. 4,5-Dihydroxy-7,8-dimethoxyflavone is obtained from leaves and stems of Scutellaria species and from peel of Citrus reticulata (mandarin obtained from leaves and stems of Scutellaria subspecies and from peel of Citrus reticulata (mandarin). 7,8-Dimethylisoscutellarein is found in citrus.
2',5-Dihydroxy-4',7-dimethoxyisoflavone
2,5-Dihydroxy-4,7-dimethoxyisoflavone is found in pulses. 2,5-Dihydroxy-4,7-dimethoxyisoflavone is isolated from Cajanus cajan (pigeon pea) (fungus-infected stems). Isolated from Cajanus cajan (pigeon pea) (fungus-infected stems). 2,5-Dihydroxy-4,7-dimethoxyisoflavone is found in pulses.
5-Hydroxy-7,8-dimethoxyflavonol
5-Hydroxy-7,8-dimethoxyflavonol is found in herbs and spices. 5-Hydroxy-7,8-dimethoxyflavonol is isolated from above-ground parts of Helichrysum italicum (curry plant
Sylpin
Sylpin is isolated from Pinus sylvestris (Scotch pine). Isolated from Pinus sylvestris (Scotch pine)
6-(4-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
6-(4-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-hydroxybenzoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
4',5-Dihydroxy-3',7-dimethoxyisoflavone
4,5-Dihydroxy-3,7-dimethoxyisoflavone is found in green vegetables. 4,5-Dihydroxy-3,7-dimethoxyisoflavone is a constituent of Pterocarpus soyauxii. Constituent of Pterocarpus soyauxii. 4,5-Dihydroxy-3,7-dimethoxyisoflavone is found in green vegetables.
Laccaic acid D
Laccaic acid D is found in green vegetables. Laccaic acid D is a constituent of rhubarb rhizomes
1-Salicylate glucuronide
1-salicylate glucuronide is a natural human metabolite of 1-salicylate generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. [HMDB] 1-salicylate glucuronide is a natural human metabolite of 1-salicylate generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
Beta-D-Glucopyranuronic acid
Salicylacyl glucuronide is a natural human metabolite of acetylsilacylic acid generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. [HMDB] Salicylacyl glucuronide is a natural human metabolite of acetylsilacylic acid generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys. D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
4',7-Dihydroxy-2',5-dimethoxyisoflavone
4,7-Dihydroxy-2,5-dimethoxyisoflavone is found in pulses. 4,7-Dihydroxy-2,5-dimethoxyisoflavone is from Phaseolus coccineus (scarlet runner bean
6-(3-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
6-(3-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-hydroxybenzoic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
Geranyl pyrophosphate ammonium*200 UG/VI AL
3-Maleimidobenzoic acid N-hydroxysuccinimide ester
C15H10N2O6 (314.05388400000004)
D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents
(3S,7R)-16-Hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaen-18-one
Glycerylphosphorylinositol
Iodoantipyrine
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents
7-Oxo-7h-Benzimidazo[2,1-A]benz[de]isoquinoline-3-Carboxylic Acid
C19H10N2O3 (314.06913900000006)
5-Hydroxy-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-imidazol-2-one
(+)-Bornyl diphosphate
(+)-bornyl diphosphate is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other (+)-bornyl diphosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). (+)-bornyl diphosphate can be found in common sage, which makes (+)-bornyl diphosphate a potential biomarker for the consumption of this food product.
(3R)-Linalyl diphosphate
(3r)-linalyl diphosphate is a member of the class of compounds known as isoprenoid phosphates. Isoprenoid phosphates are prenol lipids containing a phosphate group linked to an isoprene (2-methylbuta-1,3-diene) unit (3r)-linalyl diphosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). (3r)-linalyl diphosphate can be found in common sage, which makes (3r)-linalyl diphosphate a potential biomarker for the consumption of this food product.
5,7-Dihydroxy-3,6-dimethoxyflavone
5,7-dihydroxy-3,6-dimethoxyflavone is a member of the class of compounds known as 6-o-methylated flavonoids. 6-o-methylated flavonoids are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, 5,7-dihydroxy-3,6-dimethoxyflavone is considered to be a flavonoid lipid molecule. 5,7-dihydroxy-3,6-dimethoxyflavone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5,7-dihydroxy-3,6-dimethoxyflavone can be found in mandarin orange (clementine, tangerine), which makes 5,7-dihydroxy-3,6-dimethoxyflavone a potential biomarker for the consumption of this food product.
2'-hydroxypseudobaptigenin
2-hydroxypseudobaptigenin is a member of the class of compounds known as isoflavones. Isoflavones are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. 2-hydroxypseudobaptigenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-hydroxypseudobaptigenin can be found in a number of food items such as sorghum, cucurbita (gourd), rubus (blackberry, raspberry), and pineapple, which makes 2-hydroxypseudobaptigenin a potential biomarker for the consumption of these food products.
Wedelolactone
Wedelolactone is a member of the class of coumestans that is coumestan with hydroxy substituents as positions 1, 8 and 9 and a methoxy substituent at position 3. It has a role as an antineoplastic agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer, a hepatoprotective agent and a metabolite. It is a member of coumestans, a delta-lactone, an aromatic ether and a polyphenol. It is functionally related to a coumestan. Wedelolactone is a natural product found in Sphagneticola calendulacea, Eclipta alba, and other organisms with data available. A member of the class of coumestans that is coumestan with hydroxy substituents as positions 1, 8 and 9 and a methoxy substituent at position 3. Wedelolactone suppresses LPS-induced caspase-11 expression by directly inhibits the IKK Complex. Wedelolactone also inhibits 5-lipoxygenase (5-Lox) with an IC50 of 2.5 μM. Wedelolactone induces caspase-dependent apoptosis in prostate cancer cells via downregulation of PKCε without inhibiting Akt. Wedelolactone can extract from Eclipta alba, and it can be used for the research of cancer[1][2][3]. Wedelolactone suppresses LPS-induced caspase-11 expression by directly inhibits the IKK Complex. Wedelolactone also inhibits 5-lipoxygenase (5-Lox) with an IC50 of 2.5 μM. Wedelolactone induces caspase-dependent apoptosis in prostate cancer cells via downregulation of PKCε without inhibiting Akt. Wedelolactone can extract from Eclipta alba, and it can be used for the research of cancer[1][2][3]. Wedelolactone suppresses LPS-induced caspase-11 expression by directly inhibits the IKK Complex. Wedelolactone also inhibits 5-lipoxygenase (5-Lox) with an IC50 of 2.5 μM. Wedelolactone induces caspase-dependent apoptosis in prostate cancer cells via downregulation of PKCε without inhibiting Akt. Wedelolactone can extract from Eclipta alba, and it can be used for the research of cancer[1][2][3].
Irisolidone
Irisolidone is a member of 4-methoxyisoflavones. Irisolidone is a natural product found in Dalbergia sissoo, Wisteria brachybotrys, and other organisms with data available. Irisolidone is a major isoflavone found in Pueraria lobata flowers. Irisolidone exhibits potent hepatoprotective activity. Irisolidone shows the high efficacy for volume-regulated anion channels (VRAC) blockade (IC50=9.8 μM)[1][2][3]. Irisolidone is a major isoflavone found in Pueraria lobata flowers. Irisolidone exhibits potent hepatoprotective activity. Irisolidone shows the high efficacy for volume-regulated anion channels (VRAC) blockade (IC50=9.8 μM)[1][2][3].
Velutin
Velutin is a dimethoxyflavone that is luteolin in which the hydroxy groups at positions 7 and 3 are replaced by methoxy groups. It has a role as an anti-inflammatory agent, a plant metabolite, a melanin synthesis inhibitor, an antibacterial agent, an antioxidant and an anti-allergic agent. It is a dimethoxyflavone and a dihydroxyflavone. It is functionally related to a 4,5,7-trihydroxy-3-methoxyflavone. Velutin is a natural product found in Avicennia officinalis, Lantana montevidensis, and other organisms with data available. See also: Acai (part of). A dimethoxyflavone that is luteolin in which the hydroxy groups at positions 7 and 3 are replaced by methoxy groups. [Raw Data] CB095_Velutin_neg_50eV_000026.txt [Raw Data] CB095_Velutin_neg_40eV_000026.txt [Raw Data] CB095_Velutin_neg_30eV_000026.txt [Raw Data] CB095_Velutin_neg_20eV_000026.txt [Raw Data] CB095_Velutin_neg_10eV_000026.txt [Raw Data] CB095_Velutin_pos_50eV_CB000040.txt [Raw Data] CB095_Velutin_pos_40eV_CB000040.txt [Raw Data] CB095_Velutin_pos_30eV_CB000040.txt [Raw Data] CB095_Velutin_pos_20eV_CB000040.txt [Raw Data] CB095_Velutin_pos_10eV_CB000040.txt Velutin is an aglycone extracted from Flammulina velutipes, with inhibitory activity against melanin biosynthesis. Velutin reduces osteoclast differentiation and down-regulates HIF-1α through the NF-κB pathway[1][2]. Velutin is an aglycone extracted from Flammulina velutipes, with inhibitory activity against melanin biosynthesis. Velutin reduces osteoclast differentiation and down-regulates HIF-1α through the NF-κB pathway[1][2]. Velutin is an aglycone extracted from Flammulina velutipes, with inhibitory activity against melanin biosynthesis. Velutin reduces osteoclast differentiation and down-regulates HIF-1α through the NF-κB pathway[1][2].
Jaranol
Kumatakenin is a member of flavonoids and an ether. Kumatakenin is a natural product found in Scoparia dulcis, Psiadia viscosa, and other organisms with data available. See also: Glycyrrhiza Glabra (part of); Glycyrrhiza uralensis Root (part of).
1,3-Dihydroxy-5,6-dimethoxy-2-methyl-9,10-anthraquinone
Norbergenin
(2S,3R,4R,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is a natural product found in Ardisia paniculata, Saxifraga stolonifera, and other organisms with data available. Norbergenin, the O-demethyl derivative of bergenin, shows moderate antioxidant activity (IC50 13 μM in DPPH radical scavenging; 32 μM in superoxide anion scavenging)[1]. Norbergenin, the O-demethyl derivative of bergenin, shows moderate antioxidant activity (IC50 13 μM in DPPH radical scavenging; 32 μM in superoxide anion scavenging)[1].
1,9-Dihydroxy-4-(methylsulfinyl)-6H-indolo[3,2,1-de][1,5]naphthyridine-6-one
1,3,6-trihydroxy-2-methoxymethyl-9,10-anthraquinone
Chrysoeriol 5-methyl ether
Pilloin
Luteolin 4,7-dimethyl ether is a 3-hydroxyflavonoid, a dimethoxyflavone and a dihydroxyflavone. Pilloin is a natural product found in Chromolaena odorata, Alnus japonica, and other organisms with data available.
Ermanin
3,4-dimethylkaempferol is a dimethoxyflavone that is kaempferol in which the hydroxy groups at position 3 and 4 have been replaced by methoxy groups. It is a component of bee glue and isolated from several plant species including Tanacetum microphyllum. It has a role as an anti-inflammatory agent, an antimycobacterial drug, an apoptosis inducer, an antineoplastic agent and a plant metabolite. It is a dihydroxyflavone and a dimethoxyflavone. It is functionally related to a kaempferol. Ermanin is a natural product found in Grindelia glutinosa, Grindelia hirsutula, and other organisms with data available. A dimethoxyflavone that is kaempferol in which the hydroxy groups at position 3 and 4 have been replaced by methoxy groups. It is a component of bee glue and isolated from several plant species including Tanacetum microphyllum.
Kaempferol 7,4-dimethyl ether
Kaempferol-7,4'-dimethyl ether is a PTP1B inhibitor, and also can inhibit the production of NO. Kaempferol-7,4'-dimethyl ether shows the inhibition rate of 46.1\\% at 100 μM. Kaempferol-7,4'-dimethyl ether inhibits PTP1B activity with IC50 value of 16.92 μM[1][2]. Kaempferol-7,4'-dimethyl ether is a PTP1B inhibitor, and also can inhibit the production of NO. Kaempferol-7,4'-dimethyl ether shows the inhibition rate of 46.1\% at 100 μM. Kaempferol-7,4'-dimethyl ether inhibits PTP1B activity with IC50 value of 16.92 μM[1][2].
2,3,8,10-Tetrahydroxy[2]benzopyrano[4,3-b][1]benzopyran-7(5H)-one
5,8-dihydroxy-7,4-dimethoxyflavone
7,3-Dihydroxy-5,4-dimethoxyflavone
3,7-Dihydroxy-5,4-dimethoxyflavone
5,3,4-Trihydroxy-7-methoxy-6-methylflavone
2-[2-(3,4-Dihydroxyphenyl)ethyl]-5,7-dihydroxy-4H-1-benzopyran-4-one
4,2-Dihydroxy-6-methoxy-3,4-methylenedioxychalcone
7-O-Methyltectorigenin
A methoxyisoflavone that is tectorigenin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora.
Melannein
A natural product found in Pterocarpus santalinus.
Pectolinarigenin
Pectolinarigenin is a dimethoxyflavone that is the 6,4-dimethyl ether derivative of scutellarein. It has a role as a plant metabolite. It is a dimethoxyflavone and a dihydroxyflavone. It is functionally related to a scutellarein. Pectolinarigenin is a natural product found in Eupatorium cannabinum, Chromolaena odorata, and other organisms with data available. A dimethoxyflavone that is the 6,4-dimethyl ether derivative of scutellarein. Pectolinarigenin, also known as 5,7-dihydroxy-4,6-dimethoxyflavone or 4-methylcapillarisin, is a member of the class of compounds known as 6-o-methylated flavonoids. 6-o-methylated flavonoids are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, pectolinarigenin is considered to be a flavonoid lipid molecule. Pectolinarigenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pectolinarigenin can be found in sunflower and tarragon, which makes pectolinarigenin a potential biomarker for the consumption of these food products. Pectolinarigenin is a Cirsium isolate with anti-inflammatory activity and belongs to the flavones . Pectolinarigenin is a dual inhibitor of COX-2/5-LOX. Anti-inflammatory activity[1]. Pectolinarigenin has potent inhibitory activities on melanogenesis[2]. Pectolinarigenin is a dual inhibitor of COX-2/5-LOX. Anti-inflammatory activity[1]. Pectolinarigenin has potent inhibitory activities on melanogenesis[2]. Pectolinarigenin is a dual inhibitor of COX-2/5-LOX. Anti-inflammatory activity[1]. Pectolinarigenin has potent inhibitory activities on melanogenesis[2].
(+)-4-Hydroxy-3-methoxy-8,9-(methylenedioxy)pterocarpan
4-Hydroxy-2-(4-hydroxy-2-methoxyphenyl)-6-methoxy-3-benzofurancarboxaldehyde
Ladanein
Ladanein is a dimethoxyflavone that is scutellarein in which the hydroxy groups at positions 4 and 7 are replaced by methoxy groups. It is an effective anti-HCV agent. It has a role as a plant metabolite, an antiviral agent and a radical scavenger. It is a dimethoxyflavone and a dihydroxyflavone. It is functionally related to a scutellarein. Ladanein is a natural product found in Marrubium friwaldskyanum, Teucrium polium, and other organisms with data available. A dimethoxyflavone that is scutellarein in which the hydroxy groups at positions 4 and 7 are replaced by methoxy groups. It is an effective anti-HCV agent.
4-{5-[(4-nitrobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}pyridine
C14H10N4O3S (314.04735900000003)
6-Bromo-3-methylflavone
C16H11BrO2 (313.99423659999997)
relative retention time with respect to 9-anthracene Carboxylic Acid is 1.410
3,7-DIHYDROXY-3,4-DIMETHOXYFLAVONE
relative retention time with respect to 9-anthracene Carboxylic Acid is 1.132 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.134 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.126
5,7-Dimethoxyluteolin
5,7-Dimethoxyluteolin, a 5,7-dimethylluteolin derivative, is a dopamine transporter (DAT) activator with an EC50 of 3.417 μM[1].
5,3-di-O-methylluteolin
A dimethoxyflavone that is the 5,3-di-O-methyl derivative of luteolin. It has been isolated from Mimosa diplotricha.
3.4-Dimethoxy-4.6-dihydroxy-auron|4,6-Dihydroxy-2-((Z)-veratryliden)-benzofuran-3-on|4,6-dihydroxy-2-((Z)-veratrylidene)-benzofuran-3-one
5,6-Dihydroxy-4,7-dimethoxy-2-methylanthracene-9,10-dione
O7-Methyl-tectorigenin; 5,4-Dihydroxy-6,7-dimethoxy-isoflavon
2--5-<3,4-diacetoxy-butin-(1)-yl>-thiophen|2-Hydroxy,di-Ac-4-[5-(1,3-Pentadiynyl)-7-thienyl]-3-butyn-1-ol|3,4-diacetoxy-1-(5-penta-1,3-diynyl-thiophen-2-yl)-but-1-yne
C17H14O4S (314.06127640000005)
2,4-dihydroxy-5-methoxy-3,4-methylen edioxychalcone
Eutypoid E
A butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 3,4-dihydroxybenzyl group at position 4. It has been isolated from Penicillium species.
7-methoxy-3-(4-methoxyphenyl)-5,6-methylenedioxy-1,3-dihydrobenzo[c]furan-1-one
7-hydroxy-5-methoxy-3-(3,4-dihydroxybenzylidene)chromane-4-one
1,4-Dihydroxy-2,5-dimethoxy-7-methylanthracene-9,10-dione
3-Hydroxy-5.6-dimethoxy-2-trans-cinnamoyl-benzochinon-(1.4)|3-hydroxy-5.6-dimethoxy-2-trans-cinnamoyl-benzoquinone-(1.4)|methylpedicinin
2,4-Dihydroxy-7-methoxy-4,5-methylenedioxyisoflavene|Brahene
2,8-Dihydroxy-1,3-dimethoxy-6-methyl-9,10-anthraquinone
1,3,8-Trihydroxy-9-methoxy-11H-benzofuro[2,3-b][1]benzopyran-11-one
pisonianone
A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a methyl group at position 8 and hydroxy groups at positions 5, 7 and 2. It has been isolated from Pisonia aculeata.
(E)-3-(3,4-dihydroxybenzylidene)-5-(3,4-dihydroxyphenyl)dihydrofuran-2-one
A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5. It has been isolated from the roots of Scorzonera judaica.
3-hydroxy-5-methoxy-6,7-methylenedioxy-4-O-2-cycloflavan
1,3-dihydroxy-6-methoxy-2-methoxymethyl-9,10-anthraquinone
1,3,6-trihydroxy-2-ethoxymethyl-9,10-anthraquinone
4H-1-Benzopyran-4-one, 5,8-dihydroxy-7-methoxy-2-(2-methoxyphenyl)-
5,7-dihydroxy-3-(4-hydroxy-benzylidene)-8-methoxy-chroman-4-one|Punctatin
(3S,4S)-3-methoxy-4-hydroxy-7,8,-methylenedioxypterocarpan
11H-Benzofuro(2,3-b)(1)benzopyran-11-one, 1, 3,8-trihydroxy-2-methoxy-
2-(2?-hydroxy-4?,6?-dimethoxyphenyl)benzofuran-5?carboxylic acid|sobraline
3,6,9-trihydroxy-1-methyl-8-oxo-7,8-dihydro-anthracene-2-carboxylic acid methyl ester|aloespanol I
2,4-dihydroxy-6-methoxy-3,4-methylenedioxychalcone
ophioglonin
A homoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by hydroxy groups at positions 3, 4, 8 and 10. Isolated from Ophioglossum petiolatum, it exhibits anti-HBV activity.
1,5-dihydroxy-2,3-dimethoxy-6-methylanthracene-9,10-dione
1,3-Di-Me ether-1,3,8-Trihydroxy-6-hydroxymethylanthraquinone|citreorosein 6,8-di-O-methyl ether|Monomethylquestinol; 4-Hydroxy-2-hydroxymethyl-5.7-dimethoxy-anthrachinon
Endocrocin
A trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by a carboxy group at position 2, a methyl group at position 3, and hydroxy groups at positions 1, 6, and 8.
1,2-Di-Me ether-1,2,5-Trihydroxy-6-hydroxxymethylanthraquinone|5,6-dimethoxy-1-hydroxy-2-hydroxymethylanthraquinone
8-(methoxycarbonyl)-1-hydroxy-9-oxo-9h-xanthene-3-carboxylic acid
1,3,7-Trihydroxy-8-methoxy-(1)benzofuro(2,3-b)chromen-11-one
2-Methoxy-1,3,7-trihydroxy-11H-benzofuro[2,3-b][1]benzopyran-11-one
Valdecoxib
C16H14N2O3S (314.07250940000006)
M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AH - Coxibs D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D004791 - Enzyme Inhibitors > D016861 - Cyclooxygenase Inhibitors > D052246 - Cyclooxygenase 2 Inhibitors C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents
1,6,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
dantrolene
M - Musculo-skeletal system > M03 - Muscle relaxants > M03C - Muscle relaxants, directly acting agents > M03CA - Dantrolene and derivatives D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents D002491 - Central Nervous System Agents CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3945; ORIGINAL_PRECURSOR_SCAN_NO 3940 CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3956; ORIGINAL_PRECURSOR_SCAN_NO 3954 CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3932; ORIGINAL_PRECURSOR_SCAN_NO 3929 CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3942; ORIGINAL_PRECURSOR_SCAN_NO 3939 CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3694; ORIGINAL_PRECURSOR_SCAN_NO 3692 CONFIDENCE standard compound; INTERNAL_ID 992; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3687; ORIGINAL_PRECURSOR_SCAN_NO 3685
Met-Gly-OH
C12H14N2O6S (314.05725440000003)
Gly-Met-OH
C12H14N2O6S (314.05725440000003)
Laccaic acid D
A trihydroxyanthraquinone that is that is 3,6,8-trihydroxy-9,10-anthraquinone substituted by methyl and carboxy groups at positions 1 and 2 respectively. A minor component of LAC dye together with laccaic acids A, B and C.
Geranyl diphosphate
The diphosphate of the polyprenol compound geraniol.
(R,R)-chrysanthemyl diphosphate
1-(t-butyldimethylsilyloxy)-2-(4-bromophenyl)ethane
5-Benzyl-3-(4-bromophenyl)-1,2,4-oxadiazole
C15H11BrN2O (314.00546959999997)
1-fluoro-4-[(4-fluorophenyl)-phenylphosphoryl]benzene
C18H13F2OP (314.06720420000005)
4-AMINO-2-ISOPROPYLTHIO-5-(PHENYLSULFONYL)THIAZOLE
3-bromo-4-(oxan-4-ylmethoxy)benzoic acid
C13H15BrO4 (314.01536500000003)
3-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonaMide
C16H14N2O3S (314.07250940000006)
1-[Chloro(4-fluorophenyl)phenylmethyl]-2-fluorobenzene
10-Bromo-5H-dibenzo[b,f]azepine-5-carboxamide
C15H11BrN2O (314.00546959999997)
2-(4-BROMOPHENYL)-PROPANEDIOIC ACID, 1,3-DIETHYL ESTER
C13H15BrO4 (314.01536500000003)
6-BROMO-2-PHENYLIMIDAZO[1,2-A]PYRIDINE-3-CARBALDEHYDE
C15H11BrN2O (314.00546959999997)
2-BROMO-5-(1-METHYL-2-(PYRIDIN-2-YL)-1H-IMIDAZOL-4-YL)PYRIDINE
[3-(bromomethyl)-1-benzofuran-2-yl]-phenylmethanone
C16H11BrO2 (313.99423659999997)
3,4-DIAMINO-THIENO[2,3-B]THIOPHENE-2,5-DICARBOXYLIC ACID DIETHYL ESTER
4-phenylmethoxynaphthalene-1-sulfonic acid
C17H14O4S (314.06127640000005)
ethyl 4-chlorosulfonyl-1-hydroxynaphthalene-2-carboxylate
C13H11ClO5S (314.00157060000004)
4-[(2-fluorophenyl)methyl]-2,3-dihydro-1H-quinoxaline
4-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-quinoxaline
3-phenyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Methyl 4-(5-nitro-6-hydroxylbenzoxazol-2-yl)benzate
C15H10N2O6 (314.05388400000004)
tert-butyl N-[2-amino-2-(4-bromophenyl)ethyl]carbamate
C13H19BrN2O2 (314.06298139999996)
5-Benzyl-3-(2-bromophenyl)-1,2,4-oxadiazole
C15H11BrN2O (314.00546959999997)
{[3-CYANO-4-(2-FURYL)-5,6,7,8-TETRAHYDROQUINOLIN-2-YL]THIO}ACETIC ACID
C16H14N2O3S (314.07250940000006)
(4-Pyridyl)acetone Hydrochloride
C12H12BrFN2O2 (314.00661239999994)
Tesicam
C16H11ClN2O3 (314.04581659999997)
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
1-[4-(METHYLSULFONYL)-2-NITROPHENYL]PYRROLIDINE-2-CARBOXYLIC ACID
C12H14N2O6S (314.05725440000003)
1-[(2-nitrophenyl)sulfonyl]piperidine-2-carboxylic acid
C12H14N2O6S (314.05725440000003)
2-Bromomethyl-4-fluorophenylboronic acid pinacol ester
diethyl 2-([(2-chloro-3-pyridyl)carbonyl]amino)malonate
2-Methyl-2-propanyl 6-bromo-4-fluoro-1H-indazole-1-carboxylate
C12H12BrFN2O2 (314.00661239999994)
(4-BROMO-2,6-DIFLUOROPHENYL)-1,1,2,3,3,3-HEXAFLUOROPROPYLETHER
C13H15BrO4 (314.01536500000003)
3-(5-methyl-4-Phenylisoxazol-3-yl)benzenesulfonamide
C16H14N2O3S (314.07250940000006)
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-oxoacetate
C12H8F6O3 (314.03776099999993)
2-(2-(2,2,2-Trifluoroethoxy)phenoxy)ethyl methanesulfonate
C11H13F3O5S (314.04357640000006)
Ethanone, 1-[1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-
C16H14N2O3S (314.07250940000006)
methyl (2R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate
C15H11BrN2O (314.00546959999997)
3-(4-BROMOPHENYL)-2-METHYLQUINAZOLIN-4(3H)-ONE
C15H11BrN2O (314.00546959999997)
2-[2-[(4,5-DICHLORO-1H-IMIDAZOL-1-YL)METHYL]PHENOXY]ETHANOHYDRAZIDE
(E)-4-METHOXY-1-TRIMETHYLSILANYLOXY-BUT-3-EN-2-ONE
tert-butyl-(4-iodobutoxy)-dimethylsilane
C10H23IOSi (314.05628579999996)
2,6-dichloro-N-[2-(4-oxopiperidin-1-yl)ethyl]benzamide
C14H16Cl2N2O2 (314.05887759999996)
2-(Perfluoropropyl)-1-phenyl-4,5-dihydro-1H-imidazole
(4-(2-BROMOETHYL)PHENOXY)-(1,1-DIMETHYLETHYL)DIMETHYLSILANE
ISOPROPYL 3-CHLORO-5-METHOXY-6-METHYLBENZO[B]THIOPHENE-2-CARBOXYLATE 1-OXIDE
METHYL 2-([(BENZOYLAMINO)CARBOTHIOYL]AMINO)BENZENECARBOXYLATE
C16H14N2O3S (314.07250940000006)
1-PHENYL-1H-5-(5-BROMO-2-HYDROXYPHENYL)PYRAZOLE
C15H11BrN2O (314.00546959999997)
Benzyl (2,6-dichloro-5-fluoropyridin-3-yl)carbamate
C13H9Cl2FN2O2 (314.00250859999994)
2-(4-(Bromomethyl)-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-(4-(Bromomethyl)-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]ethanone
C14H19BrO3 (314.05174839999995)
(4-bromo-2,6-dimethylphenoxy)-tert-butyl-dimethylsilane
tert-butyl N-[2-amino-2-(2-bromophenyl)ethyl]carbamate
C13H19BrN2O2 (314.06298139999996)
4-[(4-fluorophenyl)methyl]-2,3-dihydro-1H-quinoxaline
6-chloro-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine
(2-BROMO-4-FORMYL-PHENOXY)-ACETIC ACID TERT-BUTYL ESTER
C13H15BrO4 (314.01536500000003)
4-AMINO-N-(6-CHLORO-5-METHOXY-4-PYRIMIDINYL)BENZENESULFONAMIDE
C11H11ClN4O3S (314.02403660000004)
tert-Butyl 3-bromo-5-fluoro-1H-indazole-1-carboxylate
C12H12BrFN2O2 (314.00661239999994)
ethyl 3-[[bis(1-methylethoxy)phosphinothioyl]thio]propionate
METHYL 4-(METHYLTHIO)-2-([[2-(METHYLTHIO)-3-PYRIDYL]CARBONYL]AMINO)BUTANOATE
5-(4-BROMOPHENYL)-2,4-DIHYDRO-2-PHENYL-3H-PYRAZOL-3-ONE
C15H11BrN2O (314.00546959999997)
METHYL 4-HYDROXY-6-OXO-1-(3-(TRIFLUOROMETHYL)PHENYL)-1,6-DIHYDROPYRIDAZINE-3-CARBOXYLATE
2-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine
(6R-trans)-7-AMino-8-oxo-3-[(1H-tetrazol-5-ylthio)Methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
C9H10N6O3S2 (314.02557900000005)
4-(3-methyl-4-phenylisoxazol-5-yl)benzenesulfonamide
C16H14N2O3S (314.07250940000006)
2H-Pyran, 4-[(1R)-2-bromo-1-(2-methoxyphenyl)ethoxy]tetrahydro-
C14H19BrO3 (314.05174839999995)
(E)-4-nitrophenyl 3-(4-nitrophenyl)acrylate
C15H10N2O6 (314.05388400000004)
N-Cbz-2-(hydroxyMethyl)homoMorpholine
C13H12BrFO3 (313.99537939999993)
2-(3-(BROMOMETHYL)-2-FLUOROPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE
2-(5-(BROMOMETHYL)-2-FLUOROPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE
TERT-BUTYL4-(2-IODOETHOXY)BUTANOATE
C10H19IO3 (314.03788940000004)
3-oxo-2-(2-oxo-2-thiophen-2-ylethylidene)-1,4-dihydroquinoxaline-6-carboxylic acid
3-(4-BROMOPHENYL)-5-(P-TOLYL)-1,2,4-OXADIAZOLE
C15H11BrN2O (314.00546959999997)
N-(5-Bromo-2-methylphenyl)-3-cyanobenzamide
C15H11BrN2O (314.00546959999997)
1-(3-Bromo-4-fluorophenyl)-4-oxocyclohexanecarboxylic acid
C13H12BrFO3 (313.99537939999993)
1,1-difluoroethene,1,1,2,3,3,3-hexafluoroprop-1-ene,1,1,2,2-tetrafluoroethene
3-(6-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propanoic acid
C15H10N2O6 (314.05388400000004)
3,7-Dimethylocta-2,6-dienyl phosphono hydrogen phosphate
(Z)-5-((1-(4-nitrophenyl)-1H-pyrrol-2-yl)methylene)-2-thioxoimidazolidin-4-one
C14H10N4O3S (314.04735900000003)
1-benzyl-4-chloro-3-nitroquinolin-2(1H)-one
C16H11ClN2O3 (314.04581659999997)
1-(2-Furanyl)-3-(phenylthio)-3-thiophen-2-yl-1-propanone
C17H14O2S2 (314.04351840000004)
7-[(3-Chlorobenzyl)oxy]-2-Oxo-2h-Chromene-4-Carbaldehyde
4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylate
C12H12NO9- (314.05120420000003)
Diphosphoric acid alpha-[(S)-1,5-dimethyl-1-vinyl-4-hexenyl] ester
(2S)-2-amino-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3,4-dioxocyclohexa-1,5-dien-1-yl]propanoic acid
C12H14N2O6S (314.05725440000003)
(2S)-2-amino-3-[5-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3,4-dioxocyclohexa-1,5-dien-1-yl]propanoic acid
C12H14N2O6S (314.05725440000003)
5,7-Dihydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one
1-(1,2,3,4,5,6-Hexahydroxy-7-oxo-7lambda5-phosphabicyclo[4.1.0]heptan-7-yl)-2,3-dihydroxypropan-1-one
5-Hydroxy-3-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-imidazol-2-one
N(2)-Formyl-N(1)-(5-phospho-D-ribosyl)glycinamide
C8H15N2O9P (314.05151500000005)
A glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen.
5-chloropyridin-3-yl 1-acetyl-1H-indole-5-carboxylate
C16H11ClN2O3 (314.04581659999997)
2-(4-Bromophenyl)-5-(2-methylphenyl)-1,3,4-oxadiazole
C15H11BrN2O (314.00546959999997)
4-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide
C11H8Cl2N4O3 (313.99734379999995)
2-(1,3-benzoxazol-2-ylthio)-N-(2-methoxyphenyl)acetamide
C16H14N2O3S (314.07250940000006)
4-(4-Chlorophenyl)-2-(2-propyl-4-pyridinyl)thiazole
C17H15ClN2S (314.06444200000004)
N-(2-chlorophenyl)-5-(2-pyridinyl)-2-thiophenecarboxamide
2-Amino-4-(2-chlorophenyl)-6-(ethylthio)pyridine-3,5-dicarbonitrile
N-[(3-chloro-4-fluoroanilino)-oxomethyl]-4-methyl-5-thiadiazolecarboxamide
5-chloropyridin-3-yl 1-acetyl-1H-indole-4-carboxylate
C16H11ClN2O3 (314.04581659999997)
2-[[(4-Methyl-5-thieno[3,2-b]pyrrolyl)-oxomethyl]amino]benzoic acid methyl ester
C16H14N2O3S (314.07250940000006)
N-[[(phenylmethyl)amino]-sulfanylidenemethyl]-1,3-benzodioxole-5-carboxamide
C16H14N2O3S (314.07250940000006)
3-(1,3-Benzodioxol-5-yl)-5-(2-furanylmethylidene)-2-imino-4-thiazolidinone
4-[[(4-Methyl-5-thieno[3,2-b]pyrrolyl)-oxomethyl]amino]benzoic acid methyl ester
C16H14N2O3S (314.07250940000006)
4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)methyl]-2-thiazolamine
3,5-Dimethyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxylic acid (4-methylphenyl) ester
C16H14N2O3S (314.07250940000006)
3,4,5-Trihydroxy-6-(3-hydroxybenzoyl)oxyoxane-2-carboxylic acid
[2-Hydroxy-1-(1-oxoisochromen-3-yl)butyl] hydrogen sulate
C13H14O7S (314.04602140000003)
Phosphono (2,4,4-trimethylcyclohexen-1-yl)methyl hydrogen phosphate
Clorazepic acid
C16H11ClN2O3 (314.04581659999997)
D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic > C1012 - Benzodiazepine D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants
3,7-Dimethylocta-1,6-dien-3-yl phosphono hydrogen phosphate
1-Salicylate glucuronide
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates A beta-D-glucosiduronic acid that is the glucuronide conjugate of salicyclic acid.
7-Oxo-7h-Benzimidazo[2,1-A]benz[de]isoquinoline-3-Carboxylic Acid
C19H10N2O3 (314.06913900000006)
6-(3-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Lu AF21934
C14H16Cl2N2O2 (314.05887759999996)
Lu AF21934 is a selective and brain-penetrant mGlu4 receptor positive allosteric modulator with an EC50 of 500 nM for mGlu4 receptor[1].
4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carboxylic acid
methyl 7-hydroxy-6-(hydroxymethylidene)-4,9-dioxo-10h-phenazine-1-carboxylate
C15H10N2O6 (314.05388400000004)
8,13-dihydroxy-4-[(s)-methanesulfinyl]-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one
5,18-dihydroxy-7-methyl-2,10,15-trioxatetracyclo[9.7.0.0³,⁸.0¹³,¹⁷]octadeca-1(18),3(8),4,6,11,13(17)-hexaene-9,16-dione
20-methoxy-5,7,12,16,18-pentaoxapentacyclo[11.7.0.0³,¹¹.0⁴,⁸.0¹⁵,¹⁹]icosa-1(20),3,8,10,13,15(19)-hexaen-2-one
8-hydroxy-4-methanesulfinyl-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,11,14-hexaene-2,13-dione
1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
(10r)-3,7,8,10-tetrahydroxy-10h-5,11-dioxatetraphen-12-one
8-hydroxy-4-[(s)-methanesulfinyl]-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5(16),7,9,11,14-hexaene-2,13-dione
2-acetyl-1,3,6,8-tetrahydroxyanthracene-9,10-dione
(2r,4s,5r,6r,7s)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one
5,7,13-trihydroxy-14-methoxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one
methyl (6e)-7-hydroxy-6-(hydroxymethylidene)-4,9-dioxo-10h-phenazine-1-carboxylate
C15H10N2O6 (314.05388400000004)
1,3,5-trihydroxy-6-methoxy-9,10-dioxoanthracene-2-carbaldehyde
methyl 6-formyl-4,7-dihydroxy-9-oxo-5h-phenazine-1-carboxylate
C15H10N2O6 (314.05388400000004)
(2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one
1,3,7,8-tetrahydroxy-10h-5,11-dioxatetraphen-12-one
1,3,6,9-tetrahydroxy-10h-5,11-dioxatetraphen-12-one
8,13-dihydroxy-4-methanesulfinyl-1,6-diazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one
(2s,4r,5r,6s,7s)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one
4,7-dihydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylic acid
1-acetyl-2,4,5,7-tetrahydroxyanthracene-9,10-dione
7,13-dioxo-12h-quinolino[4,3-b]carbazol-5-ium-5-olate
C19H10N2O3 (314.06913900000006)
(10s)-3,7,8,10-tetrahydroxy-10h-5,11-dioxatetraphen-12-one
2-(4-bromophenyl)-2-oxoethyl (2r,3r)-3-hydroxy-2-methylbutanoate
C13H15BrO4 (314.01536500000003)
4,5,12,13,14-pentahydroxy-2,9,15-trioxatricyclo[9.3.1.1³,⁷]hexadeca-3(16),4,6-trien-8-one
3,5,13-trihydroxy-14-methoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one
5,7,15-trihydroxy-6-methoxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one
5,7,15-trihydroxy-14-methoxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one
5,7,14-trihydroxy-13-methoxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one
5,7,14-trihydroxy-6-methoxy-2,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11(16),12,14-heptaen-9-one
7-(2,3-dihydroxyphenyl)-9-hydroxy-2h-[1,3]dioxolo[4,5-g]chromen-8-one
(1s,11r,12s,13s,14r)-4,5,12,13,14-pentahydroxy-2,9,15-trioxatricyclo[9.3.1.1³,⁷]hexadeca-3(16),4,6-trien-8-one
2-(4-bromophenyl)-2-oxoethyl 3-hydroxy-2-methylbutanoate
C13H15BrO4 (314.01536500000003)