Subcellular Location: cell-cell junction

Capsaicin

C18H27NO3 (305.1991)

Capsaicin is a capsaicinoid. It has a role as a non-narcotic analgesic, a voltage-gated sodium channel blocker and a TRPV1 agonist. Capsaicin is most often used as a topical analgesic and exists in many formulations of cream, liquid, and patch preparations of various strengths; however, it may also be found in some dietary supplements. Capsaicin is a naturally-occurring botanical irritant in chili peppers, synthetically derived for pharmaceutical formulations. The most recent capsaicin FDA approval was Qutenza, an 8\\\\\\% capsaicin patch dermal-delivery system, indicated for neuropathic pain associated with post-herpetic neuralgia. Capsaicin is a natural product found in Capsicum pubescens, Capsicum, and Capsicum annuum with data available. Capsaicin is a chili pepper extract with analgesic properties. Capsaicin is a neuropeptide releasing agent selective for primary sensory peripheral neurons. Used topically, capsaicin aids in controlling peripheral nerve pain. This agent has been used experimentally to manipulate substance P and other tachykinins. In addition, capsaicin may be useful in controlling chemotherapy- and radiotherapy-induced mucositis. Capsaicin is identified as the primary pungent principle in Capsicum fruits. Hot chili peppers that belong to the plant genus Capsicum (family Solanaceae) are among the most heavily consumed spices throughout the world. The capsaicin content of green and red peppers ranges from 0.1 to 1\\\\\\%. Capsaicin evokes numerous biological effects and thus has been the target of extensive., investigations since its initial identification in 1919. One of the most recognized physiological properties of capsaicin is its selective effects on the peripheral part of the sensory nervous system, particularly on the primary afferent neurons. The compound is known to deplete the neurotransmitter of painful impulses known as substance P from the sensory nerve terminals, which provides a rationale for its use as a versatile experimental tool for studying pain mechanisms and also for pharmacotherapy to treat some peripheral painful states, such as rheumatoid arthritis, post-herpetic neuralgia, post-mastectomy pain syndrome and diabetic neuropathy. Considering the frequent consumption of capsaicin as a food additive and its current therapeutic application, correct assessment of any harmful effects of this compound is important from the public health standpoint. Ingestion of large amounts of capsaicin has been reported to cause histopathological and biochemical changes, including erosion of gastric mucosa and hepatic necrosis. However, there are contradictory data on the mutagenicity of capsaicin. A recent epidemiological study conducted in Mexico revealed that consumers of chili pepper were at higher risk for gastric cancer than non-consumers. However, it remains unclear whether capsaicin present in hot chili pepper is a major causative factor in the aetiology of gastric cancer in humans. A growing number of recent studies have focused on anticarcinogenic or antimutagenic phytochemicals, particularly those included in human diet. In summary, capsaicin has dual effects on chemically induced carcinogenesis and mutagenesis. Although a minute amount of capsaicin displays few or no deleterious effects, heavy ingestion of the compound has been associated with necrosis, ulceration and even carcinogenesis. Capsaicin is considered to be metabolized by cytochrome P-450-dependent mixed-function oxidases to reactive species. (A7835). An alkylamide found in CAPSICUM that acts at TRPV CATION CHANNELS. See also: Capsicum (part of); Capsicum Oleoresin (active moiety of); Paprika (part of) ... View More ... Capsaicin is identified as the primary pungent principle in Capsicum fruits. Hot chili peppers that belong to the plant genus Capsicum (family Solanaceae) are among the most heavily consumed spices throughout the world. The capsaicin content of green and red peppers ranges from 0.1 to 1\\\\\\%. Capsaicin evokes numerous biological effects and thus has been the target of extensive., investigations since its initial identification in 1919. One of the most recognized physiological properties of capsaicin is its selective effects on the peripheral part of the sensory nervous system, particularly on the primary afferent neurons. The compound is known to deplete the neurotransmitter of painful impulses known as substance P from the sensory nerve terminals, which provides a rationale for its use as a versatile experimental tool for studying pain mechanisms and also for pharmacotherapy to treat some peripheral painful states, such as rheumatoid arthritis, post-herpetic neuralgia, post-mastectomy pain syndrome and diabetic neuropathy. Considering the frequent consumption of capsaicin as a food additive and its current therapeutic application, correct assessment of any harmful effects of this compound is important from the public health standpoint. Ingestion of large amounts of capsaicin has been reported to cause histopathological and biochemical changes, including erosion of gastric mucosa and hepatic necrosis. However, there are contradictory data on the mutagenicity of capsaicin. A recent epidemiological study conducted in Mexico revealed that consumers of chili pepper were at higher risk for gastric cancer than non-consumers. However, it remains unclear whether capsaicin present in hot chili pepper is a major causative factor in the aetiology of gastric cancer in humans. A growing number of recent studies have focused on anticarcinogenic or antimutagenic phytochemicals, particularly those included in human diet. In summary, capsaicin has dual effects on chemically induced carcinogenesis and mutagenesis. Although a minute amount of capsaicin displays few or no deleterious effects, heavy ingestion of the compound has been associated with necrosis, ulceration and even carcinogenesis. Capsaicin is considered to be metabolized by cytochrome P-450-dependent mixed-function oxidases to reactive species. (PMID: 8621114). M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AB - Capsaicin and similar agents C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic Flavouring ingredient. Pungent principle of various Capsicum subspecies (Solanaceae) D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local D003879 - Dermatologic Agents > D000982 - Antipruritics Acquisition and generation of the data is financially supported in part by CREST/JST. relative retention time with respect to 9-anthracene Carboxylic Acid is 1.208 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.207 Capsaicin ((E)-Capsaicin), an active component of chili peppers, is a TRPV1 agonist. Capsaicin has pain relief, antioxidant, anti-inflammatory, neuroprotection and anti-cancer effects[1][2]. Capsaicin ((E)-Capsaicin), an active component of chili peppers, is a TRPV1 agonist. Capsaicin has pain relief, antioxidant, anti-inflammatory, neuroprotection and anti-cancer effects[1][2]. Capsaicinoid is a mixture of Capsaicin and Dihydrocapsaicin. Capsaicinoid is an capsaicin receptor (TRPV1) agonist[1][2]. Capsaicinoid is a mixture of Capsaicin and Dihydrocapsaicin. Capsaicinoid is an capsaicin receptor (TRPV1) agonist[1][2].

Dicentrine

C20H21NO4 (339.1471)

Dicentrine is an aporphine alkaloid. Dicentrine is a natural product found in Cissampelos pareira, Stephania abyssinica, and other organisms with data available. Dicentrine is an anticancer compound isolated from Lindera, a species of flowering plants. Dicentrine is a natural product isolated from the plant Stephania epigaea Lo with antihypertensive effect. Dicentrine is an α1-adrenoceptor antagonist which has effective against human hyperplastic prostates[1].

1-Triacontanol

C30H62O (438.48)

Triacontan-1-ol, also known as myricyl alcohol or triacontanyl alcohol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, triacontan-1-ol is considered to be a fatty alcohol lipid molecule. Triacontan-1-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Triacontan-1-ol can be found in a number of food items such as coriander, common grape, tea, and cabbage, which makes triacontan-1-ol a potential biomarker for the consumption of these food products.

1,3,6-Trigalloyl_glucose

C27H24O18 (636.0963)

Gallotannin is a class of hydrolysable tannins obtained by condensation of the carboxy group of gallic acid (and its polymeric derivatives) with the hydroxy groups of a monosaccharide (most commonly glucose). It is functionally related to a gallic acid. 1,3,6-tri-O-galloyl-beta-D-glucose is a natural product found in Euphorbia lunulata with data available. 1,3,6-Tri-O-galloyl-beta-D-glucose (1,3,6-Tri-O-galloyl-β-D-glucose) is a phenolic compound in Black Walnut Kernels[1]. 1,3,6-Tri-O-galloyl-beta-D-glucose (1,3,6-Tri-O-galloyl-β-D-glucose) is a phenolic compound in Black Walnut Kernels[1].

Jionoside B1

C37H50O20 (814.2895)

Jionoside B1 is an oligosaccharide. Jionoside B1 is a natural product found in Lamium purpureum and Rehmannia glutinosa with data available. Jionoside B1 is a phenylpropanoid isolated from herbs of Eriophyton wallichii. Jionoside B1 is a phenylpropanoid isolated from herbs of Eriophyton wallichii.

Senegin III

C75H112O35 (1572.6984)

A triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. Senegin III is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triterpenoid saponin. It is functionally related to a 4-methoxycinnamic acid. It derives from a hydride of an oleanane. Senegin III is a natural product found in Polygala fallax, Polygala senega, and other organisms with data available. Onjisaponin B is a natural product derived from Polygala tenuifolia. Onjisaponin B enhances autophagy and accelerates the degradation of mutant α-synuclein and huntingtin in PC-12 cells, and exbibits potential therapeutic effects on Parkinson disease and Huntington disease[1]. Onjisaponin B is a natural product derived from Polygala tenuifolia. Onjisaponin B enhances autophagy and accelerates the degradation of mutant α-synuclein and huntingtin in PC-12 cells, and exbibits potential therapeutic effects on Parkinson disease and Huntington disease[1].

(-)-Sabinene

C10H16 (136.1252)

Sabinene (CAS: 3387-41-5) belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, sabinene is considered to be an isoprenoid lipid molecule. Sabinene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. (-)-Sabinene is found in herbs and spices and is a constituent of Laurus nobilis (bay laurel). Constituent of Laurus nobilis (bay laurel) and some other plants. (-)-4(10)-Thujene is found in sweet bay and herbs and spices. Sabinene is a thujene that is a bicyclic monoterpene isolated from the essential oils of various plant species. It has a role as a plant metabolite. Black pepper allergenic extract is used in allergenic testing. Laurus nobilis allergenic extract is used in allergenic testing. Nutmeg allergenic extract is used in allergenic testing. Sabinene is a natural product found in Teucrium montanum, Xylopia aromatica, and other organisms with data available. Carrot Seed Oil is the oil extracted from the seeds of Daucus carota. Carrot seed oil is primarily used in skin treatment preparations. Acquisition and generation of the data is financially supported in part by CREST/JST. Sabinene is an naturally occurring bicyclic monoterpene which can be used as flavorings, perfume additives, fine chemicals, and advanced biofuels. Sabinene is also an orally active compound to attenuates skeletal muscle atrophy and regulates ROS-mediated MAPK/MuRF-1 pathways[1][2]. Sabinene is an naturally occurring bicyclic monoterpene which can be used as flavorings, perfume additives, fine chemicals, and advanced biofuels. Sabinene is also an orally active compound to attenuates skeletal muscle atrophy and regulates ROS-mediated MAPK/MuRF-1 pathways[1][2].

1,4-Dimethyl-7-ethylazulene

C14H16 (184.1252)

Chamazulene is a sesquiterpenoid. Chamazulene is a natural product found in Artemisia macrocephala, Otanthus maritimus, and other organisms with data available. See also: Chamomile (part of); Chamaemelum nobile flower (part of). Isol. as artifact from various sesquiterpene oils, e.g. from Achillea and Artemisia subspecies 1,4-Dimethyl-7-ethylazulene is found in roman camomile, german camomile, and anise. 1,4-Dimethyl-7-ethylazulene is found in anise. 1,4-Dimethyl-7-ethylazulene is isolated as artifact from various sesquiterpene oils, e.g. from Achillea and Artemisia species.

(-)-3-Isothujone

C10H16O (152.1201)

(-)-3-Isothujone is found in alcoholic beverages. Ingredient of absinthe. Presence in food and beverages regulated by legislation.Thujone is a ketone and a monoterpene that occurs naturally in two diastereomeric forms: (-)-alpha-thujone and (+)-beta-thujone. It has a menthol odor. In addition to (-)-alpha-thujone and (+)-beta-thujone, there are their enantiomeric forms, (+)-alpha-thujone and (-)-beta-thujone. (Wikipedia (-)-alpha-thujone is the (1S,4R,5R)-stereoisomer of alpha-thujone. It is an enantiomer of a (+)-alpha-thujone. alpha-Thujone is a natural product found in Xylopia sericea, Rhododendron mucronulatum, and other organisms with data available. See also: Artemisia absinthium whole (part of). A thujane monoterpenoid that is thujane substituted by an oxo group at position 3. Ingredient of absinthe. Presence in food and beverages regulated by legislation α-Thujone is a monoterpene isolated from Thuja occidentalis essential oil with potent anti-tumor activities. α-Thujone is a reversible modulator of the GABA type A receptor and the IC50 for α-Thujone is 21 μM in suppressing the GABA-induced currents. α-Thujone induces ROS accumulation-dependent cytotoxicity, also induces cell apoptosis and autophagy. α-Thujone has antinociceptive, insecticidal, and anthelmintic activity, and easily penetrates the blood-brain barrier[1][2][3]. α-Thujone is a monoterpene isolated from Thuja occidentalis essential oil with potent anti-tumor activities. α-Thujone is a reversible modulator of the GABA type A receptor and the IC50 for α-Thujone is 21 μM in suppressing the GABA-induced currents. α-Thujone induces ROS accumulation-dependent cytotoxicity, also induces cell apoptosis and autophagy. α-Thujone has antinociceptive, insecticidal, and anthelmintic activity, and easily penetrates the blood-brain barrier[1][2][3]. α-Thujone is a monoterpene isolated from Thuja occidentalis essential oil with potent anti-tumor activities. α-Thujone is a reversible modulator of the GABA type A receptor and the IC50 for α-Thujone is 21 μM in suppressing the GABA-induced currents. α-Thujone induces ROS accumulation-dependent cytotoxicity, also induces cell apoptosis and autophagy. α-Thujone has antinociceptive, insecticidal, and anthelmintic activity, and easily penetrates the blood-brain barrier[1][2][3].

Tolvin

C18H21ClN2 (300.1393)

A tetracyclic compound with antidepressant effects. It may cause drowsiness and hematological problems. Its mechanism of therapeutic action is not well understood, although it apparently blocks alpha-adrenergic, histamine H1, and some types of serotonin receptors. D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent Mianserin hydrochloride (Org GB 94) is a H1 receptor inverse agonist and is a psychoactive agent of the tetracyclic antidepressant. Mianserin hydrochloride (Org GB 94) is a H1 receptor inverse agonist and is a psychoactive agent of the tetracyclic antidepressant.

Isovaleramide

C5H11NO (101.0841)

Isovaleramide is a natural product found in Rhizoclonium hieroglyphicum with data available. C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent Isovaleramide is an anticonvulsant that modulates central nervous system activity.

Sinapaldehyde

C11H12O4 (208.0736)

(E)-sinapaldehyde is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has a role as an antifungal agent and a plant metabolite. It is a member of cinnamaldehydes, a dimethoxybenzene and a member of phenols. It is functionally related to an (E)-cinnamaldehyde. Sinapaldehyde is a natural product found in Stereospermum colais, Aralia bipinnata, and other organisms with data available. A member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors Sinapaldehyde, also known as (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal or (E)-sinapoyl aldehyde, is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Sinapaldehyde is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Sinapaldehyde can be synthesized from cinnamaldehyde. Sinapaldehyde can also be synthesized into 4-acetoxy-3,5-dimethoxy-trans-cinnamaldehyde. Sinapaldehyde can be found in a number of food items such as angelica, saskatoon berry, rubus (blackberry, raspberry), and lemon verbena, which makes sinapaldehyde a potential biomarker for the consumption of these food products. In Arabidopsis thaliana, this compound is part of the lignin biosynthesis pathway. The enzyme dihydroflavonol 4-reductase uses sinapaldehyde and NADPH to produce sinapyl alcohol and NADP+ . Annotation level-2 Sinapaldehyde exhibits moderate antibacterial against Methicillin resistant S. aureus (MRSA) and E. coli with MIC values of 128 and 128 μg/mL[1]. Sinapaldehyde exhibits moderate antibacterial against Methicillin resistant S. aureus (MRSA) and E. coli with MIC values of 128 and 128 μg/mL[1].

Santamarin

C15H20O3 (248.1412)

Santamarin, also known as (+)-santamarine or balchanin, belongs to eudesmanolides, secoeudesmanolides, and derivatives class of compounds. Those are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. Santamarin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Santamarin can be found in sweet bay, which makes santamarin a potential biomarker for the consumption of this food product. Santamarin is a sesquiterpene lactone of the eudesmanolide group. Santamarine is a natural product found in Centaurea uniflora, Eupatorium capillifolium, and other organisms with data available.

2,2':5',2'-Terthiophene

C12H8S3 (247.9788)

2,2:5,2-terthiophene is a terthiophene. 2,2:5,2-Terthiophene is a natural product found in Schoenia cassiniana, Lawrencella rosea, and other organisms with data available. D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D010575 - Pesticides > D007306 - Insecticides D003879 - Dermatologic Agents D016573 - Agrochemicals 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene. 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene.

Melezitose

C18H32O16 (504.169)

Melezitose, also spelled melicitose, is a nonreducing trisaccharide sugar that is produced by many plant sap eating insects, including aphids such as Cinara pilicornis by an enzyme reaction. This is beneficial to the insects, as it reduces the stress of osmosis by reducing their own water potential. The melezitose is part of the honeydew which acts as an attractant for ants and also as a food for bees. This is useful to the lice as they have a symbiotic relationship with ants. Melezitose can be partially hydrolyzed to glucose and turanose the latter of which is an isomer of sucrose (Wikipedia). Melezitose is a trisaccharide produced by insects such as aphids. It has a role as an animal metabolite. Melezitose is a natural product found in Pogostemon cablin, Arabidopsis thaliana, and Drosophila melanogaster with data available. A trisaccharide produced by insects such as aphids. Constituent of honey Acquisition and generation of the data is financially supported in part by CREST/JST. CONFIDENCE standard compound; INTERNAL_ID 231 D-(+)-Melezitose can be used to identify clinical isolates of indole-positive and indole-negative Klebsiella spp.

Valencene

C15H24 (204.1878)

(+)-valencene is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aS,5R- diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin. Valencene is a natural product found in Xylopia sericea, Helichrysum odoratissimum, and other organisms with data available. Valencene is found in citrus. Valencene is a constituent of orange oil Valencene is a sesquiterpene isolated from Cyperus rotundus, possesses antiallergic, antimelanogenesis, anti-infammatory, and antioxidant activitivies. Valencene inhibits the exaggerated expression of Th2 chemokines and proinflammatory chemokines through blockade of the NF-κB pathway. Valencene is used to flavor foods and drinks[1][2][3].

Verbascose

C30H52O26 (828.2747)

Verbascose is a pentasaccharide that is stachiose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue. It is a pentasaccharide and a raffinose family oligosaccharide. It is functionally related to a stachyose. Verbascose is a natural product found in Vigna radiata, Cajanus cajan, and other organisms with data available. Verbascose is a member of the class of compounds known as oligosaccharides. Oligosaccharides are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Verbascose is soluble (in water) and a very weakly acidic compound (based on its pKa). Verbascose can be synthesized from stachyose. Verbascose can also be synthesized into ajugose. Verbascose can be found in a number of food items such as sesbania flower, silver linden, wild carrot, and burbot, which makes verbascose a potential biomarker for the consumption of these food products.

Cernuine

C15H10O6 (286.0477)

Aureusidin is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 4, 6, 3 and 4 respectively. It has a role as a plant metabolite. It is functionally related to an aurone. It is a conjugate acid of an aureusidin-6-olate. Aureusidin is a natural product found in Eleocharis dulcis, Eleocharis pallens, and other organisms with data available. Cernuine is found in citrus. Cernuine is isolated from Citrus medica (citron). Isolated from Citrus medica (citron). Cernuine is found in lemon and citrus. Aureusidin is an aurone with high antioxidant and lipoxygenase inhibitory activity. Aureusidin also shows anti-inflammatory effects[1]. Aureusidin is an aurone with high antioxidant and lipoxygenase inhibitory activity. Aureusidin also shows anti-inflammatory effects[1]. Aureusidin is an aurone with high antioxidant and lipoxygenase inhibitory activity. Aureusidin also shows anti-inflammatory effects[1].

Maltotetraose

C24H42O21 (666.2218)

Cellotetraose is a glucotetrose comprised of four D-glucose residues connected by beta(1->4) linkages. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents Maltotetraose can be used as a substrate for the enzyme-coupled determination of amylase activity in biological fluids. Maltotetraose can be used as a substrate for the enzyme-coupled determination of amylase activity in biological fluids.

Dimethyl phthalate

C10H10O4 (194.0579)

CONFIDENCE standard compound; INTERNAL_ID 978; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10088; ORIGINAL_PRECURSOR_SCAN_NO 10085 ORIGINAL_ACQUISITION_NO 10088; CONFIDENCE standard compound; INTERNAL_ID 978; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_PRECURSOR_SCAN_NO 10085 CONFIDENCE standard compound; INTERNAL_ID 978; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10066; ORIGINAL_PRECURSOR_SCAN_NO 10061 CONFIDENCE standard compound; INTERNAL_ID 978; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10132; ORIGINAL_PRECURSOR_SCAN_NO 10128 CONFIDENCE standard compound; INTERNAL_ID 978; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10163; ORIGINAL_PRECURSOR_SCAN_NO 10160 P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents D010575 - Pesticides > D007302 - Insect Repellents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3673 CONFIDENCE standard compound; INTERNAL_ID 195 D020011 - Protective Agents D016573 - Agrochemicals D005404 - Fixatives ATC code: P03BX02

DIMETHACHLOR

C13H18ClNO2 (255.1026)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 707 CONFIDENCE standard compound; INTERNAL_ID 8395 CONFIDENCE standard compound; INTERNAL_ID 3390

Pyrimethanil

C12H13N3 (199.1109)

CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8499; ORIGINAL_PRECURSOR_SCAN_NO 8497 CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8493; ORIGINAL_PRECURSOR_SCAN_NO 8491 CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8504; ORIGINAL_PRECURSOR_SCAN_NO 8502 CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8481; ORIGINAL_PRECURSOR_SCAN_NO 8479 CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8459; ORIGINAL_PRECURSOR_SCAN_NO 8457 CONFIDENCE standard compound; INTERNAL_ID 405; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8532; ORIGINAL_PRECURSOR_SCAN_NO 8531 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2712 Pyrimethanil is a fungicide used on grape vines. COVID info from PDB, Protein Data Bank Fungicide used on grape vines. Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

2-Phenylglycine

C8H9NO2 (151.0633)

2-Phenylglycine, also known as a-amino-a-toluate or L-PHG amino acid, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Outside of the human body, 2-Phenylglycine has been detected, but not quantified in cow milk. This could make 2-phenylglycine a potential biomarker for the consumption of these foods. 2-Phenylglycine is a metabolite described in normal human urine (PMID 14473597) and plasma (PMID 5888801). 2-Phenylglycine is a metabolite described in normal human urine (PMID 14473597) and plasma (PMID 5888801) [HMDB]

2,3-Diaminopropionic acid

C3H8N2O2 (104.0586)

2,3-Diaminopropionic acid, also known as L-2,3-diaminopropanoate or Dpr, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. 2,3-Diaminopropionic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2,3-Diaminopropionic acid (2,3-diaminopropionate) is a non-proteinogenic amino acid found in certain secondary metabolites, including zwittermicin A and tuberactinomycin.2,3-Diaminopropionate is formed by the pyridoxal phosphate (PLP) mediated amination of serine. 2,3-Diaminopropionic acid exists in all living organisms, ranging from bacteria to humans. 2,3-Diaminopropionic acid is a metabolite of b-oxalyl-L-a,b-diaminopropionic acid a neurotoxic amino acid (ODAP). (PMID 5774501) COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

3-Hydroxybenzoic acid

C7H6O3 (138.0317)

3-Hydroxybenzoic acid, also known as 3-hydroxybenzoate or 3-carboxyphenol, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. 3-Hydroxybenzoic acid exists in all living organisms, ranging from bacteria to humans. Outside of the human body, 3-hydroxybenzoic acid is found, on average, in the highest concentration in american cranberries and beers. 3-hydroxybenzoic acid has also been detected, but not quantified in a few different foods, such as bilberries, citrus, and corns. As well, 3-Hydroxybenzoic Acid can be found in the pineapple fruit. It can also be formed by a Pseudomonas species from 3-Chlorobenzoic acid. 3-Hydroxybenzoic acid is a monohydroxybenzoic acid. 3-Hydroxybenzoic acid can be obtained by the alkali fusion of 3-sulfobenzoic acid between 210-220 °C. 3-Hydroxybenzoic acid is a component of castoreum, the exudate from the castor sacs of the mature North American beaver (Castor canadensis) and the European beaver (Castor fiber), used in perfumery. Present in fruits. Isolated from Citrus paradisi (grapefruit) CONFIDENCE standard compound; ML_ID 13 KEIO_ID H019 3-Hydroxybenzoic acid is an endogenous metabolite. 3-Hydroxybenzoic acid is an endogenous metabolite.

5-Hydroxylysine

C6H14N2O3 (162.1004)

5-Hydroxylysine (Hyl), also known as hydroxylysine or 5-Hydroxy-L-lysine, belongs to the class of organic compounds known as L-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. 5-Hydroxylysine is a hydroxylated derivative of the amino acid lysine that is present in certain collagens, the chief structural protein of mammalian skin and connective tissue. 5-Hydroxylysine arises from a post-translational hydroxy modification of lysine and is biosynthesized from lysine via oxidation by lysyl hydroxylase enzymes. 5-Hydroxylysine can then undergo further modification by glycosylation, giving rise to galactosyl hydroxylysine (GH) and glucosylgalactosyl hydroxylysine (GGH). These glycosylated forms of hydroxylysine contribute to collagen’s unusual toughness and resiliency. The monoglycosylated, galactosyl-hydroxylysine is enriched in bone compared with the disaccharide form, glucosyl-galactosyl-hydroxylysine, which is the major form in skin. 5-Hydroxylysine exists in all eukaryotes, ranging from yeast to humans. It was first discovered in 1921 by Donald Van Slyke. Free forms of hydroxylysine arise through proteolytic degradation of collagen. Urinary excretion of 5-Hydroxylysine and its glycosides can be used as an index of collagen degradation, with high levels being indicative of more rapid or extensive collagen degradation (often seen in patients with thermal burns, Pagets disease of bone or hyperphosphatasia) (PMID: 404321). One of the natural protein-bound amino acids. Occurs free in plant tissues, e.g. Medicago sativa (alfalfa)

N-Acetyl-L-phenylalanine

C11H13NO3 (207.0895)

N-Acetyl-L-phenylalanine or N-Acetylphenylalanine, belongs to the class of organic compounds known as N-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetyl-L-phenylalanine can also be classified as an alpha amino acid or a derivatized alpha amino acid. Technically, N-Acetyl-L-phenylalanine is a biologically available N-terminal capped form of the proteinogenic alpha amino acid L-phenylalanine. N-acetyl amino acids can be produced either via direct synthesis of specific N-acetyltransferases or via the proteolytic degradation of N-acetylated proteins by specific hydrolases. N-terminal acetylation of proteins is a widespread and highly conserved process in eukaryotes that is involved in protection and stability of proteins (PMID: 16465618). About 85\\\\% of all human proteins and 68\\\\% of all yeast proteins are acetylated at their N-terminus (PMID: 21750686). Several proteins from prokaryotes and archaea are also modified by N-terminal acetylation. The majority of eukaryotic N-terminal-acetylation reactions occur through N-acetyltransferase enzymes or NAT’s (PMID: 30054468). These enzymes consist of three main oligomeric complexes NatA, NatB, and NatC, which are composed of at least a unique catalytic subunit and one unique ribosomal anchor. The substrate specificities of different NAT enzymes are mainly determined by the identities of the first two N-terminal residues of the target protein. The human NatA complex co-translationally acetylates N-termini that bear a small amino acid (A, S, T, C, and occasionally V and G) (PMID: 30054468). NatA also exists in a monomeric state and can post-translationally acetylate acidic N-termini residues (D-, E-). NatB and NatC acetylate N-terminal methionine with further specificity determined by the identity of the second amino acid. N-acetylated amino acids, such as N-acetylphenylalanine can be released by an N-acylpeptide hydrolase from peptides generated by proteolytic degradation (PMID: 16465618). In addition to the NAT enzymes and protein-based acetylation, N-acetylation of free phenylalanine can also occur. In particular, N-Acetyl-L-phenylalanine can be biosynthesized from L-phenylalanine and acetyl-CoA by the enzyme phenylalanine N-acetyltransferase (EC 2.3.1.53). N-Acetyl-L-phenylalanine is a potential uremic toxin and is considered as a hazardous amphipathic metabolite of phenylalanine (PMID: 4038506). Many N-acetylamino acids, including N-acetylphenylalanine, are classified as uremic toxins (PMID: 26317986; PMID: 20613759). Uremic toxins are a diverse group of endogenously produced molecules that, if not properly cleared or eliminated by the kidneys, can cause kidney damage, cardiovascular disease and neurological deficits (PMID: 18287557). N-Acetyl-L-phenylalanine appears in large amount in urine of patients with phenylketonuria (PKU), which is a human genetic disorder due to the lack of phenylalanine hydroxylase, the enzyme necessary to metabolize phenylalanine to tyrosine (PMID: 3473611). N-Acetyl-L-phenylalanine is a product of enzyme phenylalanine N-acetyltransferase [EC 2.3.1.53] which is found in the phenylalanine metabolism pathway. N-Acetyl-L-phenylalanine is produced for medical, feed, and nutritional applications such as in the preparation of aspartame. Afalanine (N-Acetyl-DL-phenylalanine) is also approved for use as an antidepressant. Acetylphenylalanine is a hazardous amphipathic metabolite of phenylalanine. It appears in large amount in urine of patients with phenylketonuria which is a human genetic disorder due to the lack of phenylalanine hydroxylase, the enzyme necessary to metabolize phenylalanine to tyrosine. Acetylphenylalanine is a product of enzyme phenylalanine N-acetyltransferase [EC 2.3.1.53] in the pathway phenylalanine metabolism. (KEGG; Wikipedia) [HMDB] N-Acetyl-L-phenylalanine (N-Acetylphenylalanine), the principal acylamino acid in Escherichia coli, is synthesized from L-phenylalanine and acetyl-CoA[1].

N-Acetylhistamine

C7H11N3O (153.0902)

N-Acetylhistamine is a 4-(beta-Acetylaminoethyl)imidazole that is an intermediate in Histidine metabolism. It is generated from Histamine via the enzyme Transferases (EC 2.3.1.-). Histamine is an amine derived by enzymatic decarboxylation of histidine. It is a powerful stimulant of gastric secretion, a constrictor of bronchial smooth muscle, a vasodilator, and also a centrally acting neurotransmitter. Isolated from leaves of Spinacia oleracea (spinach). N-Acetylhistamine is found in green vegetables and spinach. KEIO_ID A093 N-Acetylhistamine is a histamine metabolite. N-acetylhistamine can be used as a potential biomarker of histidine metabolism for anaphylactoid reactions. N-Acetylhistamine is a histamine metabolite. N-acetylhistamine can be used as a potential biomarker of histidine metabolism for anaphylactoid reactions.

3-Sulfinoalanine

C3H7NO4S (153.0096)

3-Sulfinoalanine or cysteinesulfinic acid is a N-methyl-D-aspartate agonist. It is a product of cysteine dioxygenase or CDO [EC 1.13.11.20]. In humans cysteine catabolism is tightly regulated via regulation of cysteine dioxygenase (CDO) levels in the liver, with the turnover of CDO protein being dramatically decreased when intracellular cysteine levels increase. This occurs in response to changes in the intracellular cysteine concentration via changes in the rate of CDO ubiquitination and degradation. Expressed at high levels in the liver with lower levels in the kidney, brain, and lung, cysteine dioxygenase catalyzes the addition of molecular oxygen to the sulfhydryl group of cysteine, yielding cysteinesulfinic acid. The oxidative catabolism of cysteine to cysteinesulfinate by CDO represents an irreversible loss of cysteine from the free amino acid pool. Once generated, cysteinesulfinate is shuttled into several pathways including hypotaurine/taurine synthesis, sulfite/sulfate production, and the generation of pyruvate. [HMDB] 3-Sulfinoalanine or cysteinesulfinic acid is an N-methyl-D-aspartate agonist. It is a product of cysteine dioxygenase or CDO (EC 1.13.11.20). In humans, cysteine catabolism is tightly regulated via regulation of cysteine dioxygenase (CDO) levels in the liver, with the turnover of CDO protein being dramatically decreased when intracellular cysteine levels increase. This occurs in response to changes in the intracellular cysteine concentration via changes in the rate of CDO ubiquitination and degradation. Expressed at high levels in the liver with lower levels in the kidney, brain, and lung, cysteine dioxygenase catalyzes the addition of molecular oxygen to the sulfhydryl group of cysteine, yielding cysteinesulfinic acid. The oxidative catabolism of cysteine to cysteinesulfinate by CDO represents an irreversible loss of cysteine from the free amino acid pool. Once generated, cysteinesulfinate is shuttled into several pathways including hypotaurine/taurine synthesis, sulfite/sulfate production, and the generation of pyruvate. [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and L-Isoleucine (exact mass = 131.09463) and alpha-D-Glucose 6-phosphate (exact mass = 260.02972) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and alpha-D-Glucose 6-phosphate (exact mass = 260.02972) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. [Spectral] 3-Sulfino-L-alanine (exact mass = 153.00958) and sn-Glycerol 3-phosphate (exact mass = 172.01367) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. KEIO_ID C015 L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1]. L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1].

Glutethimide

C13H15NO2 (217.1103)

Glutethimide is only found in individuals that have used or taken this drug. It is a hypnotic and sedative. Its use has been largely superseded by other drugs. [PubChem]Glutethimide seems to be a GABA agonist which helps induced sedation. It also induces CYP 2D6. When taken with codeine, it enables the body to convert higher amounts of the codeine (higher than the average 5 - 10\\%) to morphine. The general sedative effect also adds to the power of the combination. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CE - Piperidinedione derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic

Methyl red

C15H15N3O2 (269.1164)

D004396 - Coloring Agents CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9367; ORIGINAL_PRECURSOR_SCAN_NO 9363 CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9443; ORIGINAL_PRECURSOR_SCAN_NO 9441 CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9445; ORIGINAL_PRECURSOR_SCAN_NO 9443 CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9467; ORIGINAL_PRECURSOR_SCAN_NO 9462 CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9471; ORIGINAL_PRECURSOR_SCAN_NO 9469 CONFIDENCE standard compound; INTERNAL_ID 502; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9503; ORIGINAL_PRECURSOR_SCAN_NO 9501

Nitrazepam

C15H11N3O3 (281.08)

Nitrazepam is only found in individuals that have used or taken this drug. It is a benzodiazepine derivative used as an anticonvulsant and hypnotic.Nitrazepam belongs to a group of medicines called benzodiazepines. It acts on benzodiazepine receptors in the brain which are associated with the GABA receptors causing an enhanced binding of GABA (gamma amino butyric acid) to GABAA receptors. GABA is a major inhibitory neurotransmitter in the brain, involved in inducing sleepiness, muscular relaxation and control of anxiety and fits, and slows down the central nervous system. The anticonvulsant properties of nitrazepam and other benzodiazepines may be in part or entirely due to binding to voltage-dependent sodium channels rather than benzodiazepine receptors. Sustained repetitive firing seems to be limited by benzodiazepines effect of slowing recovery of sodium channels from inactivation. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CD - Benzodiazepine derivatives 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 D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants CONFIDENCE standard compound; EAWAG_UCHEM_ID 3683

4-Methylumbelliferone glucuronide

C16H16O9 (352.0794)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes

Sulfanilic acid

C6H7NO3S (173.0147)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 652 KEIO_ID S073

Fluazifop-butyl

C19H20F3NO4 (383.1344)

CONFIDENCE standard compound; INTERNAL_ID 1256; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10066; ORIGINAL_PRECURSOR_SCAN_NO 10065 CONFIDENCE standard compound; INTERNAL_ID 1256; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10009; ORIGINAL_PRECURSOR_SCAN_NO 10006 CONFIDENCE standard compound; INTERNAL_ID 1256; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10055; ORIGINAL_PRECURSOR_SCAN_NO 10054 CONFIDENCE standard compound; INTERNAL_ID 1256; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10034; ORIGINAL_PRECURSOR_SCAN_NO 10033 CONFIDENCE standard compound; INTERNAL_ID 1256; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10019; ORIGINAL_PRECURSOR_SCAN_NO 10017 CONFIDENCE standard compound; INTERNAL_ID 1256; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10046; ORIGINAL_PRECURSOR_SCAN_NO 10044 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3093 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

dGDP

C10H15N5O10P2 (427.0294)

dGDP is a derivative of the common nucleic acid GTP, or guanosine triphosphate, in which the -OH (hydroxyl) group on the 2 carbon on the nucleotides pentose has been removed (hence the deoxy- part of the name). Additionally, the diphosphate of the name indicates that one of the phosphoryl groups of GTP has been removed, most likely by hydrolysis . [HMDB]. dGDP is found in many foods, some of which are tea, black chokeberry, european plum, and roman camomile. dGDP is a derivative of the common nucleic acid GTP, or guanosine triphosphate, in which the -OH (hydroxyl) group on the 2 carbon on the nucleotides pentose has been removed (hence the deoxy- part of the name). Additionally, the diphosphate of the name indicates that one of the phosphoryl groups of GTP has been removed, most likely by hydrolysis (Wikipedia). Acquisition and generation of the data is financially supported in part by CREST/JST. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Pimelic acid

C7H12O4 (160.0736)

Pimelic acid, also known as heptanedioic acid is a dicarboxylic acid. Derivatives of pimelic acid are involved in the biosynthesis of the amino acid called lysine. Pimelic acid is one methylene longer than a related dicarboxylic acid, adipic acid, a precursor to many polyesters and polyamides. Pimelic acid is essential for the synthesis of biotin (also called vitamin B7). Biotin is a heterocyclic, S-containing monocarboxylic acid that is made from two precursors, alanine and pimeloyl-CoA. Biotin is important in fatty acid synthesis, branched-chain amino acid catabolism, and gluconeogenesis. Biotin is found in a wide range of foods. Likewise, intestinal bacteria synthesize biotin, which is then absorbed by the host animal. Pimelic acid (which is the precursor for pimeloyl-CoA) is synthesized in many bacteria via a head-to-tail incorporation of acetate units through a modified fatty acid synthetic pathway using O-methyl esters disguised to resemble the canonical intermediates of the fatty acid synthetic pathway (PMID:21435937). Some bacteria and yeast synthesize pimelic acid not by biosynthesis, but via cleavage of longer chain fatty acids (such as linolenic acid) via a cytochrome P450-like enzyme (PMID:28196402, 21435937, 3236079). Pimelic acid is excreted in elevated amounts in the urine of individuals with mitochondrial beta-oxidation disorders and peroxisomal beta oxidation disorders (PMID:1527989) A group of compounds that are derivatives of heptanedioic acid with the general formula R-C7H11O4. KEIO_ID P063 Pimelic acid is the organic compound and its derivatives are involved in the biosynthesis of the amino acid called lysine. Pimelic acid is the organic compound and its derivatives are involved in the biosynthesis of the amino acid called lysine.

Threonic acid

C4H8O5 (136.0372)

Threonic acid, also known as threonate, belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Threonic acid is a sugar acid derived from threose. The L-isomer is a metabolite of ascorbic acid (vitamin C). One study suggested that because L-threonate inhibits DKK1 expression in vitro, it may have potential in the treatment of androgenic alopecia (PMID:21034532). Threonic acid is probably derived from glycated proteins or from degradation of ascorbic acid. It is a normal component in aqueous humour and blood (PMID:10420182). Threonic acid is a substrate of L-threonate 3-dehydrogenase (EC 1.1.1.129) in the ascorbate and aldarate metabolism pathway (KEGG). It has been found to be a microbial metabolite (PMID:20615997). L-threonic acid, also known as L-threonate or L-threonic acid magnesium salt, belongs to sugar acids and derivatives class of compounds. Those are compounds containing a saccharide unit which bears a carboxylic acid group. L-threonic acid is soluble (in water) and a weakly acidic compound (based on its pKa). L-threonic acid can be found in a number of food items such as buffalo currant, yam, purslane, and bayberry, which makes L-threonic acid a potential biomarker for the consumption of these food products. L-threonic acid can be found primarily in blood. Threonic acid is a sugar acid derived from threose. The L-isomer is a metabolite of ascorbic acid (vitamin C). One study suggested that because L-threonate inhibits DKK1 expression in vitro, it may have potential in treatment of androgenic alopecia .

Diethylphosphate

C4H11O4P (154.0395)

Diethylphosphate is product of metabolism and of environmental degradation of Chlorpyrifos (CPF; a commonly used diethylphosphorothionate organophosphorus (OP) insecticide) and are routinely measured in urine as biomarkers of exposure. (PMID: 17590257). [HMDB] Diethylphosphate is product of metabolism and of environmental degradation of Chlorpyrifos (CPF; a commonly used diethylphosphorothionate organophosphorus (OP) insecticide) and are routinely measured in urine as biomarkers of exposure. (PMID: 17590257). KEIO_ID D141 Diethylphosphate (DEP) is product of metabolism and of environmental degradation of a commonly used insecticide Chlorpyrifos.

4-tert-Butylphenol

C10H14O (150.1045)

4-tert-Butylphenol, also known as butylphen or PTBP, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 4-tert-Butylphenol is a leather and oakmoss tasting compound. 4-tert-Butylphenol has been detected, but not quantified, in herbs and spices. 4-Tert-butylphenol is structurally similar to the melanin precursor tyrosine, and acts as a substrate for tyrosinase. 4-tert-Butylphenol is a potentially toxic compound. Tyrosinase oxidizes 4-tert-butylphenol to a quinone (4-tert-butylcyclohexa-3,5-diene-1,2-dione) which in turn rapidly reacts with glutathione (GSH). A depletion of the GSH defence system may allow the quinone to generate reactive oxygen species that damage melanocytes and induce apoptosis, leading to leukoderma/vitiligo.

Dephospho-CoA

C21H35N7O13P2S (687.1489)

Dephospho-CoA, also known as 3-dephospho-CoA, belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribonucleosides with a diphosphate group linked to the ribose moiety. Thus, dephospho-CoA is considered to be a fatty ester lipid molecule. Dephospho-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, dephospho-CoA has been detected, but not quantified in, several different foods, such as wild leeks, summer savouries, arctic blackberries, biscuits, and persimmons. This could make dephospho-CoA a potential biomarker for the consumption of these foods. Dephospho-CoA is an intermediate in pantothenate and CoA biosynthesis. It is a substrate for bifunctional coenzyme A synthase which contains the dephospho-CoA kinase (EC 2.7.1.24). This enzyme catalyzes the final step in CoA biosynthesis: the phosphorylation of the 3-hydroxyl group of ribose using ATP as a phosphate donor. The reaction is ATP + 3-dephospho-CoA = ADP + CoA. Dephospho-CoA is a substrate for Ectonucleotide pyrophosphatase/phosphodiesterase 1, Ectonucleotide pyrophosphatase/phosphodiesterase 3 and Ectonucleotide pyrophosphatase/phosphodiesterase 2. [HMDB]. Dephospho-CoA is found in many foods, some of which are cardamom, epazote, lemon balm, and mammee apple. Acquisition and generation of the data is financially supported in part by CREST/JST.

Bialaphos

C11H22N3O6P (323.1246)

A tripeptide comprising one L-phosphinothricyl and two L-alanyl units joined in sequence. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

Bromoxynil

C7H3Br2NO (274.8581)

CONFIDENCE standard compound; INTERNAL_ID 549; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4334; ORIGINAL_PRECURSOR_SCAN_NO 4332 CONFIDENCE standard compound; INTERNAL_ID 549; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4314; ORIGINAL_PRECURSOR_SCAN_NO 4312 CONFIDENCE standard compound; INTERNAL_ID 549; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4343; ORIGINAL_PRECURSOR_SCAN_NO 4340 CONFIDENCE standard compound; INTERNAL_ID 549; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4300; ORIGINAL_PRECURSOR_SCAN_NO 4297 CONFIDENCE standard compound; INTERNAL_ID 549; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4318; ORIGINAL_PRECURSOR_SCAN_NO 4315 CONFIDENCE standard compound; INTERNAL_ID 549; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4333; ORIGINAL_PRECURSOR_SCAN_NO 4328 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8440 CONFIDENCE standard compound; EAWAG_UCHEM_ID 24

(±)-2-(1-Methylpropyl)-4,6-dinitrophenol

C10H12N2O5 (240.0746)

CONFIDENCE standard compound; INTERNAL_ID 838; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5273; ORIGINAL_PRECURSOR_SCAN_NO 5272 CONFIDENCE standard compound; INTERNAL_ID 838; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5303; ORIGINAL_PRECURSOR_SCAN_NO 5302 CONFIDENCE standard compound; INTERNAL_ID 838; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5259; ORIGINAL_PRECURSOR_SCAN_NO 5256 CONFIDENCE standard compound; INTERNAL_ID 838; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4695; ORIGINAL_PRECURSOR_SCAN_NO 4691 CONFIDENCE standard compound; INTERNAL_ID 838; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4674; ORIGINAL_PRECURSOR_SCAN_NO 4673 CONFIDENCE standard compound; INTERNAL_ID 838; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5235; ORIGINAL_PRECURSOR_SCAN_NO 5234 D010575 - Pesticides > D005659 - Fungicides, Industrial > D004140 - Dinitrophenols CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8186 CONFIDENCE standard compound; EAWAG_UCHEM_ID 257 CONFIDENCE standard compound; INTERNAL_ID 2330 D010575 - Pesticides > D007306 - Insecticides D010575 - Pesticides > D006540 - Herbicides Acaricide and weed kille D016573 - Agrochemicals

Fenoprop

C9H7Cl3O3 (267.9461)

Pyrethrin

C22H28O5 (372.1937)

D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins

Cefamandole

C18H18N6O5S2 (462.078)

Cefamandole is only found in individuals that have used or taken this drug. It is a broad-spectrum cephalosporin antibiotic. The clinically used form of cefamandole is the formate ester cefamandole nafate, a prodrug which is administered parenterally. Cefamandole is no longer available in the United States.Like all beta-lactam antibiotics, cefamandole binds to specific penicillin-binding proteins (PBPs) located inside the bacterial cell wall, causing the inhibition of the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins; it is possible that cefamandole interferes with an autolysin inhibitor. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DC - Second-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

10-Hydroxycarbazepine

C15H14N2O2 (254.1055)

10-Hydroxycarbazepine is a metabolite of oxcarbazepine. Oxcarbazepine (ox-kar-BAY-zih-peen) is a anticholinergic anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy. It is also used to treat anxiety and mood disorders, and benign motor tics. Oxcarbazepine is marketed as Trileptal by Novartis and available in some countries as a generic drug. (Wikipedia) C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent CONFIDENCE standard compound; INTERNAL_ID 2282

Dexamethasone Acetate

C24H31FO6 (434.2105)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3264 CONFIDENCE standard compound; INTERNAL_ID 2835

Aristospan

C30H41FO7 (532.2836)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents

Felbamate

C11H14N2O4 (238.0954)

Felbamate is an anticonvulsant drug used in the treatment of epilepsy. It is used to treat partial seizures (with and without generalization) in adults and partial and generalized seizures associated with Lennox-Gastaut syndrome in children. It has a weak inhibitory effect on GABA receptor binding sites. D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics Felbamate (W-554) is a potent nonsedative anticonvulsant whose clinical effect may be related to the inhibition of N-methyl-D-aspartate (NMDA).

Flupentixol

C23H25F3N2OS (434.164)

D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AF - Thioxanthene derivatives D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist C78272 - Agent Affecting Nervous System > C66883 - Dopamine Antagonist

Iervin

C27H39NO3 (425.293)

D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents > D014704 - Veratrum Alkaloids CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2330 Jervine (11-Ketocyclopamine) is a potent Hedgehog (Hh) inhibitor with an IC50 of 500-700 nM[1]. Jervine is a natural teratogenic sterodial alkaloid from rhizomes of Veratrum nigrum. Jervine has anti-inflammatory and antioxidant properties[2]. Jervine (11-Ketocyclopamine) is a potent Hedgehog (Hh) inhibitor with an IC50 of 500-700 nM[1]. Jervine is a natural teratogenic sterodial alkaloid from rhizomes of Veratrum nigrum. Jervine has anti-inflammatory and antioxidant properties[2].

Methazolamide

C5H8N4O3S2 (236.0038)

Methazolamide is only found in individuals that have used or taken this drug. It is a potent carbonic anhydrase inhibitor that is used as a diuretic and in the treatment of glaucoma. [PubChem]Inhibition of carbonic anhydrase in the ciliary processes of the eye decreases aqueous humor secretion, presumably by slowing the formation of bicarbonate ions with subsequent reduction in sodium and fluid transport. S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EC - Carbonic anhydrase inhibitors D004791 - Enzyme Inhibitors > D002257 - Carbonic Anhydrase Inhibitors C471 - Enzyme Inhibitor > C29577 - Carbonic Anhydrase Inhibitor D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic D045283 - Natriuretic Agents > D004232 - Diuretics

Afugan

C14H20N3O5PS (373.0861)

CONFIDENCE standard compound; INTERNAL_ID 685; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9797; ORIGINAL_PRECURSOR_SCAN_NO 9795 CONFIDENCE standard compound; INTERNAL_ID 685; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9853; ORIGINAL_PRECURSOR_SCAN_NO 9851 CONFIDENCE standard compound; INTERNAL_ID 685; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9899; ORIGINAL_PRECURSOR_SCAN_NO 9895 CONFIDENCE standard compound; INTERNAL_ID 685; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9911; ORIGINAL_PRECURSOR_SCAN_NO 9909 CONFIDENCE standard compound; INTERNAL_ID 685; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9839; ORIGINAL_PRECURSOR_SCAN_NO 9837 CONFIDENCE standard compound; INTERNAL_ID 685; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9884; ORIGINAL_PRECURSOR_SCAN_NO 9882 CONFIDENCE standard compound; INTERNAL_ID 4020 CONFIDENCE standard compound; INTERNAL_ID 8475 CONFIDENCE standard compound; INTERNAL_ID 2604

Prilocaine

C13H20N2O (220.1576)

Prilocaine is only found in individuals that have used or taken this drug. It is a local anesthetic that is similar pharmacologically to lidocaine. Currently, it is used most often for infiltration anesthesia in dentistry. (From AMA Drug Evaluations Annual, 1992, p165)Prilocaine acts on sodium channels on the neuronal cell membrane, limiting the spread of seizure activity and reducing seizure propagation. The antiarrhythmic actions are mediated through effects on sodium channels in Purkinje fibers. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local > N01BB - Amides D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3141

Netilmicin

C21H41N5O7 (475.3006)

Netilmicin is a semisynthetic 1-N-ethyl derivative of sisomycin, an aminoglycoside antibiotic with action similar to gentamicin, but less ear and kidney toxicity. [PubChem] Netilmicin inhibits protein synthesis in susceptible organisms by binding to the bacterial 30S ribosomal subunit and interfering with mRNA binding and the acceptor tRNA site. The bactericidal effect of netilmiicin is not fully understood. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01G - Aminoglycoside antibacterials S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives > S01AA - Antibiotics D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D005839 - Gentamicins C784 - Protein Synthesis Inhibitor > C2363 - Aminoglycoside Antibiotic D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors C254 - Anti-Infective Agent > C258 - Antibiotic

Thidiazuron

C9H8N4OS (220.0419)

CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8119; ORIGINAL_PRECURSOR_SCAN_NO 8115 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4000; ORIGINAL_PRECURSOR_SCAN_NO 3997 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3995; ORIGINAL_PRECURSOR_SCAN_NO 3992 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8157; ORIGINAL_PRECURSOR_SCAN_NO 8154 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8104; ORIGINAL_PRECURSOR_SCAN_NO 8102 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8063; ORIGINAL_PRECURSOR_SCAN_NO 8061 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8158; ORIGINAL_PRECURSOR_SCAN_NO 8156 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3985; ORIGINAL_PRECURSOR_SCAN_NO 3983 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4001; ORIGINAL_PRECURSOR_SCAN_NO 3997 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8147; ORIGINAL_PRECURSOR_SCAN_NO 8144 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3963; ORIGINAL_PRECURSOR_SCAN_NO 3962 CONFIDENCE standard compound; INTERNAL_ID 458; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3980; ORIGINAL_PRECURSOR_SCAN_NO 3979

N-PHENYL-1-NAPHTHYLAMINE

C16H13N (219.1048)

CONFIDENCE standard compound; INTERNAL_ID 1239; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10077; ORIGINAL_PRECURSOR_SCAN_NO 10074 CONFIDENCE standard compound; INTERNAL_ID 1239; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10054; ORIGINAL_PRECURSOR_SCAN_NO 10051 CONFIDENCE standard compound; INTERNAL_ID 1239; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10017; ORIGINAL_PRECURSOR_SCAN_NO 10013 CONFIDENCE standard compound; INTERNAL_ID 1239; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10109; ORIGINAL_PRECURSOR_SCAN_NO 10106 CONFIDENCE standard compound; INTERNAL_ID 1239; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10083; ORIGINAL_PRECURSOR_SCAN_NO 10080 CONFIDENCE standard compound; INTERNAL_ID 1239; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10041; ORIGINAL_PRECURSOR_SCAN_NO 10037 D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes CONFIDENCE standard compound; INTERNAL_ID 4139 CONFIDENCE standard compound; INTERNAL_ID 2426 CONFIDENCE standard compound; INTERNAL_ID 8127 D009676 - Noxae > D002273 - Carcinogens

Difloxacin

C21H19F2N3O3 (399.1394)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic CONFIDENCE standard compound; EAWAG_UCHEM_ID 3666 CONFIDENCE standard compound; INTERNAL_ID 1028

Cyclohexanecarboxylic acid

C7H12O2 (128.0837)

Cyclohexanecarboxylic acid is a flavouring ingredien Flavouring ingredient KEIO_ID C180 Cyclohexanecarboxylic acid is a Valproate structural analogue with anticonvulsant action[1].

Propazine

C9H16ClN5 (229.1094)

CONFIDENCE standard compound; INTERNAL_ID 842; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8960; ORIGINAL_PRECURSOR_SCAN_NO 8958 INTERNAL_ID 842; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8960; ORIGINAL_PRECURSOR_SCAN_NO 8958 CONFIDENCE standard compound; INTERNAL_ID 842; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9098; ORIGINAL_PRECURSOR_SCAN_NO 9096 CONFIDENCE standard compound; INTERNAL_ID 842; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8923; ORIGINAL_PRECURSOR_SCAN_NO 8922 CONFIDENCE standard compound; INTERNAL_ID 842; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8943; ORIGINAL_PRECURSOR_SCAN_NO 8941 CONFIDENCE standard compound; INTERNAL_ID 842; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9124; ORIGINAL_PRECURSOR_SCAN_NO 9123 CONFIDENCE standard compound; INTERNAL_ID 842; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8882; ORIGINAL_PRECURSOR_SCAN_NO 8880 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2741 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

2,4-Toluenediamine

C7H10N2 (122.0844)

2,4-toluenediamine belongs to the family of Toluenes. These are compounds containing a benzene ring which bears a methane group. D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens

Coumaphos

C14H16ClO5PS (362.0145)

CONFIDENCE standard compound; INTERNAL_ID 248; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9799; ORIGINAL_PRECURSOR_SCAN_NO 9798 CONFIDENCE standard compound; INTERNAL_ID 248; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9759; ORIGINAL_PRECURSOR_SCAN_NO 9756 CONFIDENCE standard compound; INTERNAL_ID 248; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9789; ORIGINAL_PRECURSOR_SCAN_NO 9784 CONFIDENCE standard compound; INTERNAL_ID 248; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9760; ORIGINAL_PRECURSOR_SCAN_NO 9757 CONFIDENCE standard compound; INTERNAL_ID 248; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9707; ORIGINAL_PRECURSOR_SCAN_NO 9702 CONFIDENCE standard compound; INTERNAL_ID 248; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9747; ORIGINAL_PRECURSOR_SCAN_NO 9745 D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics CONFIDENCE standard compound; INTERNAL_ID 1136 D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

Malaoxon

C10H19O7PS (314.0589)

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

7-Methylguanine

C6H7N5O (165.0651)

7-Methylguanine is a metabolite of DNA methylation and depurination observed in normal human biofluids; however, it has been found significantly higher in the urine of smokers than in nonsmokers. (PMID 16059882). 7-Methylguanine has been identified in the human placenta (PMID: 32033212). 7-Methylguanine is a metabolite of DNA methylation and depurination observed in normal human biofluids; however, it has been found significantly higher in the urine of smokers than in nonsmokers. (PMID 16059882) [HMDB] KEIO_ID M043

Iprodione

C13H13Cl2N3O3 (329.0334)

Iprodione is an Agricultural and horticultural fungicid CONFIDENCE standard compound; EAWAG_UCHEM_ID 3060 D016573 - Agrochemicals D010575 - Pesticides

Fluocinonide

C26H32F2O7 (494.2116)

Fluocinonide is only found in individuals that have used or taken this drug. It is a topical glucocorticoid used in the treatment of eczema. [PubChem]Fluocinonide is a potent glucocorticoid steroid used topically as anti-inflammatory agent for the treatment of skin disorders such as eczema. It relieves itching, redness, dryness, crusting, scaling, inflammation, and discomfort. Fluocinonide binds to the cytosolic glucocorticoid receptor. After binding the receptor the newly formed receptor-ligand complex translocates itself into the cell nucleus, where it binds to many glucocorticoid response elements (GRE) in the promoter region of the target genes. The DNA bound receptor then interacts with basic transcription factors, causing the increase in expression of specific target genes. The anti-inflammatory actions of corticosteroids are thought to involve lipocortins, phospholipase A2 inhibitory proteins which, through inhibition arachidonic acid, control the biosynthesis of prostaglandins and leukotrienes. Specifically glucocorticoids induce lipocortin-1 (annexin-1) synthesis, which then binds to cell membranes preventing the phospholipase A2 from coming into contact with its substrate arachidonic acid. This leads to diminished eicosanoid production. Cyclooxygenase (both COX-1 and COX-2) expression is also suppressed, potentiating the effect. In another words, the two main products in inflammation Prostaglandins and Leukotrienes are inhibited by the action of Glucocorticoids. Glucocorticoids also stimulate the lipocortin-1 escaping to the extracellular space, where it binds to the leukocyte membrane receptors and inhibits various inflammatory events: epithelial adhesion, emigration, chemotaxis, phagocytosis, respiratory burst and the release of various inflammatory mediators (lysosomal enzymes, cytokines, tissue plasminogen activator, chemokines etc.) from neutrophils, macrophages and mastocytes. Additionally the immune system is suppressed by corticosteroids due to a decrease in the function of the lymphatic system, a reduction in immunoglobulin and complement concentrations, the precipitation of lymphocytopenia, and interference with antigen-antibody binding. Like other glucocorticoid agents Fluocinolone acetonide acts as a physiological antagonist to insulin by decreasing glycogenesis (formation of glycogen). It also promotes the breakdown of lipids (lipolysis), and proteins, leading to the mobilization of extrahepatic amino acids and ketone bodies. This leads to increased circulating glucose concentrations (in the blood). There is also decreased glycogen formation in the liver. C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AA - Corticosteroids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents D018926 - Anti-Allergic Agents

Phosmet

C11H12NO4PS2 (316.9945)

D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

Pindolol

C14H20N2O2 (248.1525)

Pindolol is only found in individuals that have used or taken this drug. It is a moderately lipophilic beta blocker (adrenergic beta-antagonists). It is non-cardioselective and has intrinsic sympathomimetic actions, but little membrane-stabilizing activity. (From Martindale, The Extra Pharmocopoeia, 30th ed, p638)Pindolol non-selectively blocks beta-1 adrenergic receptors mainly in the heart, inhibiting the effects of epinephrine and norepinephrine resulting in a decrease in heart rate and blood pressure. By binding beta-2 receptors in the juxtaglomerular apparatus, Pindolol inhibits the production of renin, thereby inhibiting angiotensin II and aldosterone production and therefore inhibits the vasoconstriction and water retention due to angiotensin II and aldosterone, respectively. C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AA - Beta blocking agents, non-selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents CONFIDENCE standard compound; INTERNAL_ID 4098 CONFIDENCE standard compound; INTERNAL_ID 2663 Pindolol (LB-46) is a nonselective β-blocker with partial beta-adrenergic receptor agonist activity, also functions as a 5-HT1A receptor weak partial antagonist (Ki=33nM).

4-Nitrobenzoic acid

C7H5NO4 (167.0219)

CONFIDENCE standard compound; INTERNAL_ID 1247; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3571; ORIGINAL_PRECURSOR_SCAN_NO 3570 CONFIDENCE standard compound; INTERNAL_ID 1247; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3551; ORIGINAL_PRECURSOR_SCAN_NO 3550 CONFIDENCE standard compound; INTERNAL_ID 1247; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3569; ORIGINAL_PRECURSOR_SCAN_NO 3568 CONFIDENCE standard compound; INTERNAL_ID 1247; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3553; ORIGINAL_PRECURSOR_SCAN_NO 3552 CONFIDENCE standard compound; INTERNAL_ID 1247; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3596; ORIGINAL_PRECURSOR_SCAN_NO 3594 CONFIDENCE standard compound; INTERNAL_ID 1247; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3589; ORIGINAL_PRECURSOR_SCAN_NO 3588

THIODICARB

C10H18N4O4S3 (354.049)

CONFIDENCE standard compound; INTERNAL_ID 457; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8163; ORIGINAL_PRECURSOR_SCAN_NO 8160 CONFIDENCE standard compound; INTERNAL_ID 457; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8215; ORIGINAL_PRECURSOR_SCAN_NO 8210 CONFIDENCE standard compound; INTERNAL_ID 457; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8251; ORIGINAL_PRECURSOR_SCAN_NO 8248 CONFIDENCE standard compound; INTERNAL_ID 457; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8269; ORIGINAL_PRECURSOR_SCAN_NO 8264

Fenthion

C10H15O3PS2 (278.02)

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

Metaxalone

C12H15NO3 (221.1052)

Metaxalone (marketed by King Pharmaceuticals under the brand name Skelaxin) is a muscle relaxant used to relax muscles and relieve pain caused by strains, sprains, and other musculoskeletal conditions. Its exact mechanism of action is not known, but it may be due to general central nervous system depression. It is considered to be a moderately strong muscle relaxant, with relatively low incidence of side effects. Skelaxin comes in an 800 mg scored tablet. It previously came in both 400 mg and 800 mg tablets. The 400 mg tablet has been discontinued. Possible side effects include nausea, vomiting, drowsiness and CNS side effects such as dizziness, headache, and irritability. D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant D000890 - Anti-Infective Agents > D023303 - Oxazolidinones CONFIDENCE standard compound; EAWAG_UCHEM_ID 3127

Methidathion

C6H11N2O4PS3 (301.9619)

C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor CONFIDENCE standard compound; EAWAG_UCHEM_ID 3096 D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

N-Nitrosodibutylamine

C8H18N2O (158.1419)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 3460 D009676 - Noxae > D002273 - Carcinogens

Osajin

C25H24O5 (404.1624)

Osajin is a member of isoflavanones. Osajin is a natural product found in Deguelia hatschbachii, Euchresta japonica, and other organisms with data available. Origin: Plant, Pyrans Osajin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=482-53-1 (retrieved 2024-08-14) (CAS RN: 482-53-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Taurocyamine

C3H9N3O3S (167.0365)

Taurocyamine is a guanidino-taurine analogue derived from taurine. It is an intermediate of taurine and hypotaurine metabolism. The concentration of taurocyamine present in the human urine and serum could be as low as 8-78 pmol/ml. (PMID: 6520173) Plasma levels of taurocyamine are significantly increased in patients with chronic renal failure with or without hemodialysis. (PMID: 10516995). Taurocyamine is an endogenous alkaline "shifter". It effectively reduces the extent of brain intracellular lactic acidosis brought about by anoxic insult. A pH alkaline shift may protect the brain against the deleterious effects of lactic acidosis. (PMID: 8241459). Taurocyamine is an inhibitor of taurine transport and a glycine receptor antagonist in the brain (PMID: 12411417). [HMDB] Taurocyamine is a guanidino-taurine analogue derived from taurine. It is an intermediate of taurine and hypotaurine metabolism. The concentration of taurocyamine present in the human urine and serum could be as low as 8-78 pmol/ml. (PMID: 6520173) Plasma levels of taurocyamine are significantly increased in patients with chronic renal failure with or without hemodialysis. (PMID: 10516995). Taurocyamine is an endogenous alkaline "shifter". It effectively reduces the extent of brain intracellular lactic acidosis brought about by anoxic insult. A pH alkaline shift may protect the brain against the deleterious effects of lactic acidosis. (PMID: 8241459). Taurocyamine is an inhibitor of taurine transport and a glycine receptor antagonist in the brain (PMID: 12411417).

penicillic acid

C8H10O4 (170.0579)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D009676 - Noxae > D011042 - Poisons > D009183 - Mycotoxins CONFIDENCE isolated standard

Phentermine

C10H15N (149.1204)

Phentermine is only found in individuals that have used or taken this drug. It is a central nervous system stimulant and sympathomimetic with actions and uses similar to those of dextroamphetamine. It has been used most frequently in the treatment of obesity. [PubChem]Phentermine is an amphetamine that stimulates neurons to release or maintain high levels of a particular group of neurotransmitters known as catecholamines; these include dopamine and norepinephrine. High levels of these catecholamines tend to suppress hunger signals and appetite. The drug seems to inhibit reuptake of noradrenaline, dopamine, and seratonin through inhibition or reversal of the reuptake transporters. It may also inhibit MAO enzymes leaving more neurotransmitter available at the synapse.Phentermine (through catecholamine elevation) may also indirectly affect leptin levels in the brain. It is theorized that phentermine can raise levels of leptin which signal satiety. It is also theorized that increased levels of the catecholamines are partially responsible for halting another chemical messenger known as neuropeptide Y. This peptide initiates eating, decreases energy expenditure, and increases fat storage. A - Alimentary tract and metabolism > A08 - Antiobesity preparations, excl. diet products > A08A - Antiobesity preparations, excl. diet products > A08AA - Centrally acting antiobesity products CONFIDENCE standard compound; INTERNAL_ID 7; HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu) CONFIDENCE Reference Standard (Level 1); HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu) D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D019440 - Anti-Obesity Agents > D001067 - Appetite Depressants C78272 - Agent Affecting Nervous System > C29728 - Anorexiant

Debromohymenialdisine

C11H11N5O2 (245.0913)

Primolut depot

C27H40O4 (428.2926)

CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10390; ORIGINAL_PRECURSOR_SCAN_NO 10389 CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10271; ORIGINAL_PRECURSOR_SCAN_NO 10269 CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10375; ORIGINAL_PRECURSOR_SCAN_NO 10374 CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10383; ORIGINAL_PRECURSOR_SCAN_NO 10381 CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10318; ORIGINAL_PRECURSOR_SCAN_NO 10317 CONFIDENCE standard compound; INTERNAL_ID 655; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10339; ORIGINAL_PRECURSOR_SCAN_NO 10337 D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone

Fenoprofen

C15H14O3 (242.0943)

Fenoprofen is only found in individuals that have used or taken this drug. It is an anti-inflammatory analgesic and antipyretic highly bound to plasma proteins. It is pharmacologically similar to aspirin, but causes less gastrointestinal bleeding. [PubChem]Fenoprofens exact mode of action is unknown, but it is thought that prostaglandin synthetase inhibition is involved. Fenoprofen has been shown to inhibit prostaglandin synthetase isolated from bovine seminal vesicles. M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase 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 D004791 - Enzyme Inhibitors

Metaraminol

C9H13NO2 (167.0946)

Metaraminol is only found in individuals that have used or taken this drug. It is an adrenergic agonist that acts predominantly at alpha adrenergic receptors and also stimulates the release of norepinephrine. It has been used primarily as a vasoconstrictor in the treatment of hypotension. [PubChem]Metaraminol acts through peripheral vasoconstriction by acting as a pure alpha-1 adrenergic receptor agonist, consequently increasing systemic blood pressure (both systolic & diastolic). Its effect is thought to be associated with the inhibition of adenyl cyclase which leads to an inhibition of the production of cAMP. Another effect of Metaraminol is that it releases norepinephrine from its storage sites indirectly. C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents

Oxaprozin

C18H15NO3 (293.1052)

Oxaprozin is only found in individuals that have used or taken this drug. It is a non-narcotic, non-steroidal anti-inflammatory drug (NSAID), used to relieve the inflammation, swelling, stiffness, and joint pain associated with osteoarthritis and rheumatoid arthritis.Anti-inflammatory effects of Oxaprozin are believed to be due to inhibition of cylooxygenase in platelets which leads to the blockage of prostaglandin synthesis. Antipyretic effects may be due to action on the hypothalamus, resulting in an increased peripheral blood flow, vasodilation, and subsequent heat dissipation. Oxaprozin is a non-selective NSAID, with a cell assay system showing lower COX-2 selectivity implying higher COX-1 selectivity. M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase 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 D004791 - Enzyme Inhibitors Oxaprozin is an orally active and potent COX inhibitor, with IC50 values of 2.2 μM for human platelet COX-1 and and 36 μM for IL-1-stimulated human synovial cell COX-2, respectively. Oxaprozin also inhibits the activation of NF-κB. Oxaprozin induces cell apoptosis. Oxaprozin shows anti-inflammatory activity. Oxaprozin-mediated inhibition of the Akt/IKK/NF-κB pathway contributes to its anti-inflammatory properties[1][2].

5-(8-Pentadecenyl)-1,3-benzenediol

C21H34O2 (318.2559)

5-(8-Pentadecenyl)-1,3-benzenediol is found in cashew nut. 5-(8-Pentadecenyl)-1,3-benzenediol is isolated from Ginkgo biloba (ginkgo) fruit Isolated from Ginkgo biloba (ginkgo) fruits. 5-(8-Pentadecenyl)-1,3-benzenediol is found in cashew nut, ginkgo nuts, and fats and oils.

4-Methylumbelliferyl acetate

C12H10O4 (218.0579)

Isolated from fenugreek (Trigonella foenum-graecum). 4-Methylumbelliferyl acetate is found in herbs and spices, green vegetables, and fenugreek. 4-Methylumbelliferyl acetate is found in fenugreek. 4-Methylumbelliferyl acetate is isolated from fenugreek (Trigonella foenum-graecum).

Perazine

C20H25N3S (339.1769)

N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AB - Phenothiazines with piperazine structure D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C66883 - Dopamine Antagonist

Ciliatine

C2H8NO3P (125.0242)

Ciliatine is an organophosphorus compound isolated from human and animal tissues. [HMDB] Acquisition and generation of the data is financially supported in part by CREST/JST. Ciliatine is an organophosphorus compound isolated from human and animal tissues. KEIO_ID A056 (2-Aminoethyl)phosphonic acid is an endogenous metabolite.

Cetirizine

C21H25ClN2O3 (388.1554)

Cetirizine is a medication used for the treatment of allergies, hay fever, angioedema, and hives. It is a second-generation H1-receptor antagonist antihistamine and works by blocking H1 histamine receptors. It is a major metabolite of hydroxyzine, and has the same basic side effects, including dry mouth. A potent second-generation histamine H1 antagonist that is effective in the treatment of allergic rhinitis, chronic urticaria, and pollen-induced asthma. Unlike many traditional antihistamines, it does not cause drowsiness or anticholinergic side effects. Cetirizine hydrochloride is a medication used for the treatment of allergies, hay fever, angioedema, and hives. It is a second-generation H1-receptor antagonist antihistamine and works by blocking H1 histamine receptors. It is a major metabolite of hydroxyzine, and has the same basic side effects, including dry mouth. R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AE - Piperazine derivatives D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018926 - Anti-Allergic Agents Cetirizine, a second-generation antihistamine and the carboxylated metabolite of hydroxyzine, is a specific, orally active and long-acting histamine H1-receptor antagonist. Cetirizine marks antiallergic properties and inhibits eosinophil chemotaxis during the allergic response[1][2][3].

Nizatidine

C12H21N5O2S2 (331.1137)

Nizatidine is only found in individuals that have used or taken this drug. It is a histamine H2 receptor antagonist with low toxicity that inhibits gastric acid secretion. The drug is used for the treatment of duodenal ulcers. [PubChem]Nizatidine competes with histamine for binding at the H₂-receptors on the gastric basolateral membrane of parietal cells. Competitive inhibition results in reduction of basal and nocturnal gastric acid secretions. The drug also decreases the gastric acid response to stimuli such as food, caffeine, insulin, betazole, or pentagastrin. A - Alimentary tract and metabolism > A02 - Drugs for acid related disorders > A02B - Drugs for peptic ulcer and gastro-oesophageal reflux disease (gord) > A02BA - H₂-receptor antagonists C78276 - Agent Affecting Digestive System or Metabolism > C29701 - Anti-ulcer Agent > C29702 - Histamine-2 Receptor Antagonist D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents Nizatidine is a potent and orally active histamine H2 receptor antagonist, can be used for the research of stomach?and?intestines ulcers. Nizatidine works by decreasing the secretion of gastric?acid the stomach makes and prevent ulcers from coming back after they have healed in animal models[1].

N-Nitrosodipropylamine

C6H14N2O (130.1106)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 3456 D009676 - Noxae > D002273 - Carcinogens

N-NITROSOMETHYLETHYLAMINE

C3H8N2O (88.0637)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 3449

6beta-Hydroxytestosterone

C19H28O3 (304.2038)

Testosterone is reported to have an acute vasodilating action in vitro, an effect that may impart a favourable haemodynamic response in patients with chronic heart failure.

D-Arabinono-1,4-lactone

C5H8O5 (148.0372)

D-arabinono-1,4-lactone, also known as D-arabinonic acid, gamma-lactone, is a member of the class of compounds known as pentoses. Pentoses are monosaccharides in which the carbohydrate moiety contains five carbon atoms. D-arabinono-1,4-lactone is soluble (in water) and a very weakly acidic compound (based on its pKa). D-arabinono-1,4-lactone can be found in rice, which makes D-arabinono-1,4-lactone a potential biomarker for the consumption of this food product. D-arabinono-1,4-lactone may be a unique S.cerevisiae (yeast) metabolite.

N-Nitroso-pyrrolidine

C4H8N2O (100.0637)

N-Nitroso-pyrrolidine belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. N-Nitroso-pyrrolidine has been detected, but not quantified, in several different foods, such as green bell peppers, orange bell peppers, pepper (c. annuum), red bell peppers, and yellow bell peppers. This could make N-nitroso-pyrrolidine a potential biomarker for the consumption of these foods. CONFIDENCE standard compound; EAWAG_UCHEM_ID 3450 Found in fried bacon

Propionylcarnitine

C10H19NO4 (217.1314)

D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents An O-acylcarnitine compound having propanoyl as the acyl substituent. D002491 - Central Nervous System Agents > D000700 - Analgesics D020011 - Protective Agents > D002316 - Cardiotonic Agents D000893 - Anti-Inflammatory Agents D002317 - Cardiovascular Agents D018501 - Antirheumatic Agents

2,4-Dibromophenol

C6H4Br2O (249.8629)

2,4-Dibromophenol is found in crustaceans. Commonly found in molluscs and crustacean CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8006

N-METHYLANILINE

C7H9N (107.0735)

N-methylaniline, also known as methylphenylamine or N-methylbenzenamine, is a member of the class of compounds known as phenylalkylamines. Phenylalkylamines are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group. N-methylaniline is soluble (in water) and a strong basic compound (based on its pKa). N-methylaniline can be found in a number of food items such as carrot, wild carrot, orange bell pepper, and red bell pepper, which makes N-methylaniline a potential biomarker for the consumption of these food products. N-Methylaniline (NMA) is an aniline derivative. It is an organic compound with the chemical formula C6H5NH(CH3). The substance exists as a colorless or slightly yellow viscous liquid and turns brown when exposed to air. The chemical is insoluble in water. It is used as a latent and coupling solvent and is also used as an intermediate for dyes, agrochemicals and other organic products manufacturing. NMA is toxic and exposure can cause damage to the central nervous system and can also cause liver and kidney failure . CONFIDENCE standard compound; INTERNAL_ID 8126 KEIO_ID M066

2,4,6-Tribromophenol

C6H3Br3O (327.7734)

2,4,6-Tribromophenol, also known as 2,4,6-TBP or bromol, belongs to the class of organic compounds known as p-bromophenols. These are bromophenols carrying a iodine at the C4 position of the benzene ring. 2,4,6-Tribromophenol has been detected, but not quantified, in a few different foods, such as crustaceans, fishes, and mollusks. This could make 2,4,6-tribromophenol a potential biomarker for the consumption of these foods. A bromophenol that is phenol in which the hydrogens at positions 2, 4 and 6 have been replaced by bromines. 2,4,6-Tribromophenol is a potentially toxic compound. CONFIDENCE standard compound; INTERNAL_ID 1310; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4940; ORIGINAL_PRECURSOR_SCAN_NO 4936 CONFIDENCE standard compound; INTERNAL_ID 1310; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4952; ORIGINAL_PRECURSOR_SCAN_NO 4950 CONFIDENCE standard compound; INTERNAL_ID 1310; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4925; ORIGINAL_PRECURSOR_SCAN_NO 4923 CONFIDENCE standard compound; INTERNAL_ID 1310; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4953; ORIGINAL_PRECURSOR_SCAN_NO 4951 CONFIDENCE standard compound; INTERNAL_ID 1310; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4957; ORIGINAL_PRECURSOR_SCAN_NO 4955 CONFIDENCE standard compound; INTERNAL_ID 1310; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4956; ORIGINAL_PRECURSOR_SCAN_NO 4953 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8167

1,4-Cyclohexanedione

C6H8O2 (112.0524)

2,8-Quinolinediol

C9H7NO2 (161.0477)

2,8-Quinolinediol, also known as quinoline-2,8-diol or 8-hydroxycarbostyril, belongs to the class of organic compounds known as quinolones and derivatives. Quinolones and derivatives are compounds containing a quinoline moiety that bears a ketone group. 2,8-Quinolinediol has been identified in urine (PMID: 30089834).

Vantin

C21H27N5O9S2 (557.125)

The 1-[(isopropoxycarbonyl)oxy]ethyl (proxetil) ester prodrug of cefpodoxime. After swallowing, hydrolysis of the ester group occurs in the intestinal epithelium, to release active cefpodoxime in the bloodstream. It is used to treat acute otitis media, pharyngitis, and sinusitis. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

N(6)-Methyllysine

C7H16N2O2 (160.1212)

N(6)-Methyllysine is a naturally occurring amino acid found in human biofluids. N-monomethyl-lysine is generated by metabolic transmethylation of endogenous lysine. Lysine methylation displays the highest degree of complexity among known covalent histone modifications, with each site of methylation regulating the association of different effector molecules. The versatility of lysine methylation marks is perhaps best exemplified by modifications implicated in transcriptional regulation as well as being required for double-strand break repair in several organisms. Identification of the numerous biological functions encoded by histone lysine methylation is a major area of research interest, as these mechanisms are intimately associated with cellular senescence, genomic instability, and leukemogenesis. While multiple sites of lysine methylation have been linked with gene activation, each modification is distributed to unique positions across the active gene. (PMID: 17030614, 1122639, 15756599, 3111294). N(6)-Methyllysine is a naturally occurring amino acid found in human biofluids. N-monomethyl-lysine is generated by metabolic transmethylation of endogenous lysine.

Methyl beta-D-glucopyranoside

C7H14O6 (194.079)

Methyl beta-D-glucopyranoside is found in cereals and cereal products. Methyl beta-D-glucopyranoside is present in Medicago sativa (alfalfa Methyl β-D-Galactopyranoside is an endogenous metabolite.

Methyl acetate

C3H6O2 (74.0368)

Methyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Methyl acetate is present in apple, grape, banana and other fruits. Methyl acetate is a flavouring ingredient and it is an ester that, in the laboratory, is synthesized from acetic acid and methanol in the presence of strong acids such as sulfuric acid in an esterification reaction. In the presence of strong bases such as sodium hydroxide or strong acids such as hydrochloric acid or sulfuric acid it is hydrolyzed back into methanol and acetic acid, especially at elevated temperature. Methyl acetate, also known as acetic acid methyl ester or methyl ethanoate, is a clear, flammable liquid with a characteristic, not unpleasant smell like certain glues or nail polish removers. Methyl acetate has characteristics very similar to its analog ethyl acetate. Methyl acetate is used as a solvent in glues, paints, and nail polish removers, in chemical reactions, and for extractions. Methyl acetate is a non-polar (lipophilic) to weakly polar (hydrophilic) aprotic solvent. Methyl acetate has a solubility of 25\\% in water at room temperature. At elevated temperature its solubility in water is much higher. Methyl acetate is not stable in the presence of strong aqueous bases or acids. The conversion of methyl acetate back into its components, by an acid, is a first-order reaction with respect to the ester. The reaction of methyl acetate and a base, for example sodium hydroxide, is a second-order reaction with respect to both reactants Methyl acetate is an ester that is synthesized from acetic acid and methanol in the presence of strong acids such as sulfuric acid in an esterification reaction. In the presence of strong bases such as sodium hydroxide or strong acids such as hydrochloric acid or sulfuric acid it is hydrolyzed back into methanol and acetic acid, especially at elevated temperature.; Methyl acetate, also known as acetic acid methyl ester or methyl ethanoate, is a clear, flammable liquid with a characteristic, not unpleasant smell like certain glues or nail polish removers. Methyl acetate has characteristics very similar to its analog ethyl acetate. Methyl acetate is used as a solvent in glues, paints, and nail polish removers, in chemical reactions, and for extractions. Methyl acetate is a non-polar (lipophilic) to weakly polar (hydrophilic) aprotic solvent. Methyl acetate has a solubility of 25\\% in water at room temperature. At elevated temperature its solubility in water is much higher. Methyl acetate is not stable in the presence of strong aqueous bases or acids. Methyl acetate is VOC exempt.; The conversion of methyl acetate back into its components, by an acid, is a first-order reaction with respect to the ester. The reaction of methyl acetate and a base, for example sodium hydroxide, is a second-order reaction with respect to both reactants. Methyl acetate is a flavouring agent and can be found in many foods, some of which are apple, grape, banana, orange mint, and ginger.

Phenylgalactoside

C12H16O6 (256.0947)

Petunidin 3-glucoside

[C22H23O12]+ (479.1189)

Acquisition and generation of the data is financially supported in part by CREST/JST.

Delphinidin 3-glucoside

[C21H21O12]+ (465.1033)

Delphinidin 3-glucoside is found in adzuki bean. Delphinidin 3-glucoside is isolated from grapes and many other plant species Delphinidin 3-glucoside is present in red wine. Delphinidin 3-glucoside is isolated from grapes and many other plant spp. It is found in red wine, redcurrant, summer grape, strawberry, and green bean. Acquisition and generation of the data is financially supported in part by CREST/JST.

Oxamniquine

C14H21N3O3 (279.1583)

An anthelmintic with schistosomicidal activity against Schistosoma mansoni, but not against other Schistosoma spp. Oxamniquine causes worms to shift from the mesenteric veins to the liver where the male worms are retained; the female worms return to the mesentery, but can no longer release eggs. (From Martidale, The Extra Pharmacopoeia, 31st ed, p121) P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02B - Antitrematodals > P02BA - Quinoline derivatives and related substances D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent

Isovaline

C5H11NO2 (117.079)

KEIO_ID A189

4-Chlorobenzoic acid

C7H5ClO2 (155.9978)

CONFIDENCE standard compound; INTERNAL_ID 431; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4340; ORIGINAL_PRECURSOR_SCAN_NO 4338 CONFIDENCE standard compound; INTERNAL_ID 431; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4332; ORIGINAL_PRECURSOR_SCAN_NO 4329 CONFIDENCE standard compound; INTERNAL_ID 431; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4361; ORIGINAL_PRECURSOR_SCAN_NO 4356 CONFIDENCE standard compound; INTERNAL_ID 431; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4423; ORIGINAL_PRECURSOR_SCAN_NO 4419 CONFIDENCE standard compound; INTERNAL_ID 431; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4331; ORIGINAL_PRECURSOR_SCAN_NO 4328 CONFIDENCE standard compound; INTERNAL_ID 431; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4339; ORIGINAL_PRECURSOR_SCAN_NO 4337 KEIO_ID C104

M-toluic Acid

C8H8O2 (136.0524)

M-toluic Acid, also known as beta-Bethylbenzoic acid or m-Toluate, is classified as a member of the Benzoic acids. Benzoic acids are organic Compounds containing a benzene ring which bears at least one carboxyl group. M-toluic Acid is considered to be slightly soluble (in water) and acidic CONFIDENCE standard compound; INTERNAL_ID 802; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4069; ORIGINAL_PRECURSOR_SCAN_NO 4066 CONFIDENCE standard compound; INTERNAL_ID 802; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3095; ORIGINAL_PRECURSOR_SCAN_NO 3093 CONFIDENCE standard compound; INTERNAL_ID 802; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3109; ORIGINAL_PRECURSOR_SCAN_NO 3105 CONFIDENCE standard compound; INTERNAL_ID 802; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3097; ORIGINAL_PRECURSOR_SCAN_NO 3094 KEIO_ID M018

Isocaproic acid

C6H12O2 (116.0837)

Isocaproic acid, a metabolite of 20 alpha-hydroxycholesterol (PMID 14446007) and is an important metabolite in early placentas enabling the convertion from cholesterol to pregnenolone to Dehydroepiandrosterone (DHEA) (PMID 11972299). Found in bananas and lime oil 4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].

Methionine sulfoximine

C5H12N2O3S (180.0569)

Methionine sulfoximine is found in flours treated with NCl3 as a produced of NCl3 action on wheat protein

Kanamycin B

C18H37N5O10 (483.254)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01G - Aminoglycoside antibacterials C784 - Protein Synthesis Inhibitor > C2363 - Aminoglycoside Antibiotic D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic KEIO_ID B028 Bekanamycin (Kanamycin B) is an aminoglycoside antibiotic produced by Streptomyces kanamyceticus, against an array of Gram-positive and Gram-negative bacterial strain[1][2].

2-Methylserine

C4H9NO3 (119.0582)

Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID M025

Gossypin

C21H20O13 (480.0904)

A glycosyloxyflavone that is gossypetin attached to a beta-D-glucopyranosyl residue at position 8 via a glycosidic linkage. Acquisition and generation of the data is financially supported in part by CREST/JST. Gossypin is a flavone isolated from?Hibiscus vitifolius and has antioxidant, antiinflammatory, anticancer, anticataract, antidiabetic, and hepatoprotective activities. Gossypin inhibits NF-κB and NF-κB-regulated gene expression. Gossypin inhibits RANKL-induced osteoclastogenesis both in mouse primary bone marrow cells and RAW 264.7 cells in vitro[1][2]. Gossypin is a flavone isolated from?Hibiscus vitifolius and has antioxidant, antiinflammatory, anticancer, anticataract, antidiabetic, and hepatoprotective activities. Gossypin inhibits NF-κB and NF-κB-regulated gene expression. Gossypin inhibits RANKL-induced osteoclastogenesis both in mouse primary bone marrow cells and RAW 264.7 cells in vitro[1][2].

Masoprocol

C18H22O4 (302.1518)

Masoprocol is the meso-form of nordihydroguaiaretic acid. An antioxidant found in the creosote bush, Larrea divaricata, it is a potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. It also inhibits (though to a lesser extent) formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase. It has a role as an antineoplastic agent, a lipoxygenase inhibitor, a hypoglycemic agent and a metabolite. Masoprocol is a natural product found in Larrea divaricata, Schisandra chinensis, and Larrea tridentata with data available. Masoprocol is a naturally occurring antioxidant dicatechol originally derived from the creosote bush Larrea divaricatta with antipromoter, anti-inflammatory, and antineoplastic activities. Masoprocol directly inhibits activation of two receptor tyrosine kinases (RTKs), the insulin-like growth factor receptor (IGF-1R) and the c-erbB2/HER2/neu receptor, resulting in decreased proliferation of susceptible tumor cell populations. This agent may induce apoptosis in susceptible tumor cell populations as a result of disruption of the actin cytoskeleton in association with the activation of stress activated protein kinases (SAPKs). In addition, masoprocol inhibits arachidonic acid 5-lipoxygenase (5LOX), resulting in diminished synthesis of inflammatory mediators such as prostaglandins and leukotrienes. It may prevent leukocyte infiltration into tissues and the release of reactive oxygen species. A potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. The compound also inhibits formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase to a lesser extent. It also serves as an antioxidant in fats and oils. A potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. The compound also inhibits formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase to a lesser extent. It also serves as an antioxidant in fats and oils. Masoprocol, also known as actinex or meso-ndga, belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. Symptoms of overdose or allergic reaction include bluish coloration of skin, dizziness, or feeling faint, wheezing or trouble in breathing. Masoprocol also inhibits prostaglandins but the significance of this action is not yet known. Masoprocol is a drug which is used for the treatment of actinic keratoses (precancerous skin growths that can become malignant if left untreated). It also serves as an antioxidant in fats and oils. Masoprocol is a potentially toxic compound. It is not known exactly how masoprocol works. Although the exact mechanism of action is not known, studies have shown that masoprocol is a potent 5-lipoxygenase inhibitor and has antiproliferative activity against keratinocytes in tissue culture, but the relationship between this activity and its effectiveness in actinic keratoses is unknown. A potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. The meso-form of nordihydroguaiaretic acid. An antioxidant found in the creosote bush, Larrea divaricata, it is a potent lipoxygenase inhibitor that interferes with arachidonic acid metabolism. It also inhibits (though to a lesser extent) formyltetrahydrofolate synthetase, carboxylesterase, and cyclooxygenase. D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1322 - Lipooxygenase Inhibitor D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D000893 - Anti-Inflammatory Agents CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4658; ORIGINAL_PRECURSOR_SCAN_NO 4657 CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4580; ORIGINAL_PRECURSOR_SCAN_NO 4576 CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4551; ORIGINAL_PRECURSOR_SCAN_NO 4548 CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4643; ORIGINAL_PRECURSOR_SCAN_NO 4642 CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4651; ORIGINAL_PRECURSOR_SCAN_NO 4650 CONFIDENCE standard compound; INTERNAL_ID 611; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4591; ORIGINAL_PRECURSOR_SCAN_NO 4587 Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Nordihydroguaiaretic acid is a 5-lipoxygenase (5LOX) (IC50=8 μM) and tyrosine kinase inhibitor. Nordihydroguaiaretic acid is a 5-lipoxygenase (5LOX) (IC50=8 μM) and tyrosine kinase inhibitor. Nordihydroguaiaretic acid is a 5-lipoxygenase (5LOX) (IC50=8 μM) and tyrosine kinase inhibitor.

Himbacine

C22H35NO2 (345.2668)

A piperidine alkaloid that is decahydronaphtho[2,3-c]furan-1(3H)-one substituted by a methyl group at position 3 and a 2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl group at position 4. It has been isolated from the bark of Australian magnolias. D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics relative retention time with respect to 9-anthracene Carboxylic Acid is 0.814 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.809

6-Hydroxyflavanone

C15H12O3 (240.0786)

A monohydroxyflavanone that is flavanone substituted by a hydroxy group at position 6. Annotation level-1

2-Naphthoic acid

C11H8O2 (172.0524)

CONFIDENCE standard compound; INTERNAL_ID 48

Pomiferin

C25H24O6 (420.1573)

Asparanin B

C45H74O17 (886.4926)

Cnicin

C20H26O7 (378.1678)

C1907 - Drug, Natural Product > C28269 - Phytochemical > C93252 - Sesquiterpene Lactone

Adenosine 3',5'-diphosphate

C10H15N5O10P2 (427.0294)

Adenosine-3-5-diphosphate, also known as 3-phosphoadenylate or pap, is a member of the class of compounds known as purine ribonucleoside 3,5-bisphosphates. Purine ribonucleoside 3,5-bisphosphates are purine ribobucleotides with one phosphate group attached to 3 and 5 hydroxyl groups of the ribose moiety. Adenosine-3-5-diphosphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Adenosine-3-5-diphosphate can be found in a number of food items such as beech nut, canola, chickpea, and red algae, which makes adenosine-3-5-diphosphate a potential biomarker for the consumption of these food products. Adenosine-3-5-diphosphate can be found primarily in cellular cytoplasm, as well as in human brain and liver tissues. Adenosine-3-5-diphosphate exists in all living species, ranging from bacteria to humans. In humans, adenosine-3-5-diphosphate is involved in several metabolic pathways, some of which include acetaminophen metabolism pathway, tamoxifen action pathway, androgen and estrogen metabolism, and metachromatic leukodystrophy (MLD). Adenosine-3-5-diphosphate is also involved in several metabolic disorders, some of which include gaucher disease, krabbe disease, fabry disease, and 17-beta hydroxysteroid dehydrogenase III deficiency. Adenosine 3, 5-diphosphate or PAP is a nucleotide that is closely related to ADP. It has two phosphate groups attached to the 5 and 3 positions of the pentose sugar ribose (instead of pyrophosphoric acid at the 5 position, as found in ADP), and the nucleobase adenine. PAP is converted to PAPS by Sulfotransferase and then back to PAP after the sulfotransferase reaction. Sulfotransferase (STs) catalyze the transfer reaction of the sulfate group from the ubiquitous donor 3-phosphoadenosine 5-phosphosulfate (PAPS) to an acceptor group of numerous substrates. This reaction, often referred to as sulfuryl transfer, sulfation, or sulfonation, is widely observed from bacteria to humans and plays a key role in various biological processes such as cell communication, growth and development, and defense. PAP also appears to a role in bipolar depression. Phosphatases converting 3-phosphoadenosine 5-phosphate (PAP) into adenosine 5-phosphate are of fundamental importance in living cells as the accumulation of PAP is toxic to several cellular systems. These enzymes are lithium-sensitive and we have characterized a human PAP phosphatase as a potential target of lithium therapy.

CERCOSPORIN

C29H26O10 (534.1526)

An organic heterohexacyclic compound that is perylo[1,12-def][1,3]dioxepine-6,11-dione substituted by hydroxy groups at positions 5 and 12, by methoxy groups at positions 7 and 10, and by 2-hydroxypropyl groups at positions 8 and 9 (the R,R-stereoisomer). It is a phytotoxin which was first isolated from the pathogenic soybean fungus, Cercospora kikuchii and later found in multiple members of the genus Cercospora. CONFIDENCE isolated standard

Tryprostatin B

C21H25N3O2 (351.1947)

A cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a prenyl group. CONFIDENCE Penicillium amphipolaria

Quizalofop-P-tefuryl

C22H21ClN2O5 (428.1139)

8,9-Epoxyeicosatrienoic acid

C20H32O3 (320.2351)

8,9-Epoxyeicosatrienoic acid is an epoxyeicosatrienoic acid eicosanoid, a metabolite of arachidonic acid. The P450 epoxyeicosatrienoic acids (EETs) are endogenous lipid mediators produced by P450 epoxygenases and metabolized through multiple pathways including soluble epoxide hydrolase (sEH). The cytochrome P-450 (P450) monooxygenase pathway includes enzymes of the CYP1A, CYP2B, CYP2C, CYP2E, and CYP2J subfamilies that catalyze the formation of four regioisomeric products, 5,6-, 8,9-, 11,12-, and 14,15-epoxyeicosatrienoic acid. EETs are produced in brain and perform important biological functions, including protection from ischemic injury. Both light flashes and direct glial stimulation produce vasodilatation mediated by EETs. EETs may be involved in the development of hypertension and endothelial dysfunction in DOCA-salt rats, but not in excessive collagen deposition or electrophysiological abnormalities. EETs have vasodilator and natriuretic effect. Blockade of EET formation is associated with salt-sensitive hypertension. Four regioisomeric cis-EET are primary products of arachidonic acid metabolism by cytochrome P450 epoxygenases. Upon hydration by soluble epoxide hydrolase (sEH), EET are metabolized to dihydroxyeicosatrienoic acids (DHET). These hydration products are more stable and less biologically active than EETs. (PMID: 17494091, 17468203, 17434916, 17406062, 17361113, 15581597) [HMDB] 8,9-Epoxyeicosatrienoic acid is an epoxyeicosatrienoic acid eicosanoid, a metabolite of arachidonic acid. The P450 epoxyeicosatrienoic acids (EETs) are endogenous lipid mediators produced by P450 epoxygenases and metabolized through multiple pathways including soluble epoxide hydrolase (sEH). The cytochrome P-450 (P450) monooxygenase pathway includes enzymes of the CYP1A, CYP2B, CYP2C, CYP2E, and CYP2J subfamilies that catalyze the formation of four regioisomeric products, 5,6-, 8,9-, 11,12-, and 14,15-epoxyeicosatrienoic acid. EETs are produced in brain and perform important biological functions, including protection from ischemic injury. Both light flashes and direct glial stimulation produce vasodilatation mediated by EETs. EETs may be involved in the development of hypertension and endothelial dysfunction in DOCA-salt rats, but not in excessive collagen deposition or electrophysiological abnormalities. EETs have vasodilator and natriuretic effect. Blockade of EET formation is associated with salt-sensitive hypertension. Four regioisomeric cis-EET are primary products of arachidonic acid metabolism by cytochrome P450 epoxygenases. Upon hydration by soluble epoxide hydrolase (sEH), EET are metabolized to dihydroxyeicosatrienoic acids (DHET). These hydration products are more stable and less biologically active than EETs. (PMID: 17494091, 17468203, 17434916, 17406062, 17361113, 15581597). D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

14,15-DiHETrE

C20H34O4 (338.2457)

14,15-DiHETrE is a Cytochrome P450 (P450) eicosanoid. Eicosanoids generated from arachidonic acid metabolism by cytochrome P450 (P450) enzymes are important autocrine and paracrine factors that have diverse biological functions. P450 eicosanoids are involved in the regulation of vascular tone, renal tubular transport, cardiac contractility, cellular proliferation, and inflammation. Regulation of P450 eicosanoid levels is determined by many factors, including the induction or repression of the P450 enzymes responsible for their formation. Fibrate drugs are part of a diverse group of compounds known as peroxisome proliferators, which also include herbicides and phthalate ester plasticizers. Peroxisome proliferators act via peroxisome proliferator-activated receptor (PPAR ). This receptor is a member of the PPAR nuclear receptor family that also consists of the PPAR and PPAR isoforms. PPAR is mainly expressed in the heart, liver, and kidney, whereas the expression of PPAR is predominantly in the adipose tissue. The biological role of PPAR as a lipid sensor has been well established. 14,15-DiHETrE is a potent activators of PPAR and PPAR . shown to induce the binding of PPAR to a peroxisome proliferator response element (PPRE). Furthermore, 14,15-DiHETrE behaves like peroxisome proliferators in that is able to alter apoA-I and apoA-II mRNA expression. 14,15-DiHETrE is the most potent PPARalpha activator in a COS-7 cell expression system producing a 12-fold increase in PPARalpha-mediated luciferase activity. (PMID: 17431031, 16113065) [HMDB] 14,15-DiHETrE is a Cytochrome P450 (P450) eicosanoid. Eicosanoids generated from arachidonic acid metabolism by cytochrome P450 (P450) enzymes are important autocrine and paracrine factors that have diverse biological functions. P450 eicosanoids are involved in the regulation of vascular tone, renal tubular transport, cardiac contractility, cellular proliferation, and inflammation. Regulation of P450 eicosanoid levels is determined by many factors, including the induction or repression of the P450 enzymes responsible for their formation. Fibrate drugs are part of a diverse group of compounds known as peroxisome proliferators, which also include herbicides and phthalate ester plasticizers. Peroxisome proliferators act via peroxisome proliferator-activated receptor (PPAR). This receptor is a member of the PPAR nuclear receptor family that also consists of the PPAR and PPAR isoforms. PPAR is mainly expressed in the heart, liver, and kidney, whereas the expression of PPAR is predominantly in the adipose tissue. The biological role of PPAR as a lipid sensor has been well established. 14,15-DiHETrE is a potent activators of PPAR and PPAR, shown to induce the binding of PPAR to a peroxisome proliferator response element (PPRE). Furthermore, 14,15-DiHETrE behaves like peroxisome proliferators in that is able to alter apoA-I and apoA-II mRNA expression. 14,15-DiHETrE is the most potent PPARalpha activator in a COS-7 cell expression system producing a 12-fold increase in PPARalpha-mediated luciferase activity. (PMID: 17431031, 16113065).

Torulene

C40H54 (534.4225)

D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids Window width to select the precursor ion was 3 Da.; CONE_VOLTAGE is 10 V.; This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

n-Butyl acetate

C6H12O2 (116.0837)

n-Butyl acetate is a flavouring ingredient used in apple flavours. n-Butyl acetate, also known as butyl ethanoate, is an organic compound commonly used as a solvent in the production of lacquers and other products. It is also used as a synthetic fruit flavoring in foods such as candy, ice cream, cheeses, and baked goods. Butyl acetate is found in many types of fruit, where along with other chemicals it imparts characteristic flavors. Apples, especially of the Red Delicious variety, are flavored in part by this chemical. It is a colourless flammable liquid with a sweet smell of banana. Flavouring ingredient used in apple flavours

Geranyl-PP

C10H20O7P2 (314.0684)

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.

Homophenylalanine

C10H13NO2 (179.0946)

Triphosphate

H5O10P3 (257.9096)

Triphosphate is a salt or ester containing three phosphate groups. It is the ionic form of triphosphoric acid, a condensed form of phosphoric acid. Triphosphate is an intermediate in the biosynthesis of folate, the metabolism of purine, the metabolism of porphyrin and chlorophyll, the metabolism of pyrimidine, and the metabolism of thiamine. It is a substrate for transforming protein p21/H-Ras-1, bis(5-adenosyl)-triphosphatase, ectonucleoside triphosphate diphosphohydrolase, DNA polymerase gamma subunit 1, DNA nucleotidylexotransferase, inosine triphosphate pyrophosphatase, cob(I)yrinic acid a,c-diamide adenosyltransferase (mitochondrial), thiamine-triphosphatase, DNA-directed RNA polymerase III 32 kDa polypeptide, and 6-pyruvoyl tetrahydrobiopterin synthase. Compounds such as ATP (adenosine triphosphate) are esters of triphosphoric acid. Polyphosphates are hydrolyzed into smaller units (orthophosphates) in the gut before absorption, which may induce metabolic acidosis. The acute toxicity of polyphosphonates is low as the lowest LD50 after oral administration is > 1,000 mg/kg body weight. Polyphosphates are moderately irritating to skin and mucous membrane because of their alkalinity. No mutagenic potential was observed when TTP was tested in a Salmonella/microsome assay (Ames test) and in a chromosomal aberration assay in vitro using a Chinese hamster fibroblast cell line (Ishidate et al. 1984). Tetrasodium pyrophosphate was not mutagenic in an in vitro assay using S. cerevisiae strains and S. typhimurium strains with and without the addition of mammalian metabolic activation preparations (IPCS 1982). Reproduction studies in three generations of rats on diets with 0.5\\% TTP were performed. TTP had no effects on fertility or litter size, or on growth or survival on offspring (Hodge 1964). Triphosphoric acid, also tripolyphosphoric acid, with formula H5P3O10, is a condensed form of phosphoric acid. In polyphosphoric acids, it is the next after pyrophosphoric acid, H4P2O7, also called diphosphoric acid. Compounds such as ATP (adenosine triphosphate) are esters of triphosphoric acid. [Wikipedia]

CDP-ethanolamine

C11H20N4O11P2 (446.0604)

CDP-ethanolamine, also known as cytidine 5’-diphosphoethanolamine, belongs to the class of organic compounds known as CDP-ethanolamines. These are phosphoethanolamines that consist of an ethanolamine having a cytidine 5-diphosphate moiety attached to the oxygen. CDP-ethanolamine is a very strong basic compound (based on its pKa). In humans, CDP-ethanolamine is involved in phosphatidylethanolamine biosynthesis. Outside of the human body, CDP-ethanolamine has been detected, but not quantified in, several different foods, such as Chinese water chestnuts, buffalo currants, red huckleberries, eggplants, and brazil nuts. This could make CDP-ethanolamine a potential biomarker for the consumption of these foods. Cytidine is a molecule (known as a nucleoside) that is formed when cytosine is attached to a ribose ring (also known as a ribofuranose) via a beta-N1-glycosidic bond. [HMDB]. CDP-Ethanolamine is found in many foods, some of which are allspice, hedge mustard, wasabi, and green vegetables.

Nocardicin A

C23H24N4O9 (500.1543)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams

Ribitol 5-phosphate

C5H13O8P (232.0348)

Sphinganine 1-phosphate

C18H40NO5P (381.2644)

Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3. [HMDB]. Sphinganine 1-phosphate is found in many foods, some of which are winter squash, chicory roots, star fruit, and butternut squash. Sphinganine 1-phosphate is an intermediate in the metabolism of Glycosphingolipids and sphingolipids. It is a substrate for Sphingosine kinase 1, Lipid phosphate phosphohydrolase 2, Sphingosine kinase 2, Sphingosine-1-phosphate lyase 1, Lipid phosphate phosphohydrolase 1 and Lipid phosphate phosphohydrolase 3.

4-Hydroxy-2-oxoglutaric acid

C5H6O6 (162.0164)

4-Hydroxy-2-ketoglutaric acid is a substrate for Fructose-bisphosphate aldolase A. [HMDB] 4-Hydroxy-2-ketoglutaric acid is a substrate for Fructose-bisphosphate aldolase A.

Tartronate semialdehyde

C3H4O4 (104.011)

Tartronate semialdehyde is an intermediate in ascorbate and aldarate as well as glyoxylate and dicarboxylate metabolism. It is generated from 2-dehydro-3-deoxy-D-glucarate and 5-dehydro-4-deoxy-D-glucarate via the enzyme 2-dehydro-3-deoxyglucarate aldolase [EC:4.1.2.20]. [HMDB]. Tartronate semialdehyde is found in many foods, some of which are wild leek, common salsify, sunflower, and new zealand spinach. Tartronate semialdehyde is an intermediate in ascorbate and aldarate as well as glyoxylate and dicarboxylate metabolism. It is generated from 2-dehydro-3-deoxy-D-glucarate and 5-dehydro-4-deoxy-D-glucarate via the enzyme 2-dehydro-3-deoxyglucarate aldolase [EC:4.1.2.20].

Inositol 1,3,4-trisphosphate

C6H15O15P3 (419.9624)

Inositol 1,3,4-trisphosphate (CAS: 98102-63-7), also known as Ins(1,3,4)P3 or I3S, belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Within humans, inositol 1,3,4-trisphosphate participates in several enzymatic reactions. In particular, inositol 1,3,4-trisphosphate can be converted into 1D-myo-inositol 1,3,4,6-tetrakisphosphate through the action of the enzyme inositol-tetrakisphosphate 1-kinase. In addition, inositol 1,3,4-trisphosphate can be converted into inositol 1,3,4,5-tetraphosphate through its interaction with the enzyme inositol-tetrakisphosphate 1-kinase. In humans, inositol 1,3,4-trisphosphate is involved in inositol metabolism. Inositol 1,3,4-trisphosphate is a specific regulator of cellular signalling. A specific regulator of cellular signaling [HMDB]

Anisole

C7H8O (108.0575)

Anisole is a flavouring agent Anisole is a precursor to perfumes, insect pheromones, and pharmaceuticals. For example, synthetic anethole is prepared from anisole. Anisole undergoes electrophilic aromatic substitution reaction more quickly than does benzene, which in turn reacts more quickly than nitrobenzene. The methoxy group is an ortho/para directing group, which means that electrophilic substitution preferentially occurs at these three sites. The enhanced nucleophilicity of anisole vs benzene reflects the influence of the methoxy group, which renders the ring more electron-rich. The methoxy group strongly affects the pi cloud of the ring, moreso than the inductive effect of the electronegative oxygen. Flavouring agent

Hydrogen selenide

H2Se (81.9322)

Hydrogen selenide is a metabolite of selenium which could have potential antiangiogenic effect in the chemoprevention of cancer. The hydrogen selenide is a key intermediate in the selenium methylation metabolism of inorganic and organic selenium compounds. Accumulation of the hydrogen selenide resulting from inhibition of the selenium methylation metabolism, detoxification metabolic pathway of selenium, is found in animals following repeated administration of a toxic dose of selenocystine. The excess of the hydrogen selenide produced by inhibition of the selenium methylation metabolism contributes to the hepatotoxicity caused by selenocystine. (PMID: 9414580, 11799926) [HMDB] Hydrogen selenide is a metabolite of selenium which could have potential antiangiogenic effect in the chemoprevention of cancer. The hydrogen selenide is a key intermediate in the selenium methylation metabolism of inorganic and organic selenium compounds. Accumulation of the hydrogen selenide resulting from inhibition of the selenium methylation metabolism, detoxification metabolic pathway of selenium, is found in animals following repeated administration of a toxic dose of selenocystine. The excess of the hydrogen selenide produced by inhibition of the selenium methylation metabolism contributes to the hepatotoxicity caused by selenocystine. (PMID: 9414580, 11799926).

Nitroethane

C2H5NO2 (75.032)

Diethyl sulfide

C4H10S (90.0503)

Diethyl sulfide is found in alcoholic beverages. Diethyl sulfide is a food additive listed in the EAFUS food Additive Database (Jan 2001). Diethyl sulfide is found in various foods and brandies. Diethyl sulfide is a food flavour ingredient. Diethyl sulfide is a clear, flammable chemical compound with a pungent garlic-like odor. It has the chemical formula C4H10S. It is prepared by treating ethanol with concentrated sulfuric acid, partially neutralizing the new solution with sodium carbonate, then distilling the resulting sodium ethyl sulfate in a solution containing potassium sulfide Food additive listed in the EAFUS Food Additive Database (Jan 2001). Found in various foods and brandies. Food flavour ingredient

4-Chlorocatechol

C6H5ClO2 (143.9978)

4-chlorocatechol belongs to the family of Catechols. These are compounds containing a 1,2-benzenediol moeity.

Uroporphyrin III

C40H38N4O16 (830.2283)

Uroporphyrin is the porphyrin produced by oxidation of the methylene bridges in uroporphyrinogen. Uroporphyrins have four acetic acid and four propionic acid side chains attached to their pyrrole rings. The enzyme uroporphyrinogen I synthase catalyzes the formation of hydroxymethylbilane from four molecules of porphobilinogen. Uroporphyrinogen III cosynthase then catalyzes the conversion of hydroxymethylbilane into uroporphyrinogen III. Otherwise, hydroxymethylbilane cyclizes nonenzymatically to form uroporphyrinogen I. Uroporphyrinogen I and III yield their respective uroporphyrins via autooxidation or their respective coproporphyrinogens via decarboxylation. Excessive amounts of uroporphyrin I are excreted in congenital erythropoietic porphyria, and both uroporphyrin I and uroporphyrin III are excreted in porphyria cutanea tarda. Uroporphyrin I and III are the most common isomers. Under certain conditions, uroporphyrin III can act as a phototoxin, a neurotoxin, and a metabotoxin. A phototoxin leads to cell damage upon exposure to light. A neurotoxin causes damage to nerve cells and nerve tissues. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of porphyrins are associated with porphyrias such as porphyria variegate, acute intermittent porphyria, porphyria cutanea tarda, and hereditary coproporphyria (HCP). There are several types of porphyrias (most are inherited). Hepatic porphyrias are characterized by acute neurological attacks (seizures, psychosis, extreme back and abdominal pain, and an acute polyneuropathy), while the erythropoietic forms present with skin problems (usually a light-sensitive blistering rash and increased hair growth). The neurotoxicity of porphyrins may be due to their selective interactions with tubulin, which disrupt microtubule formation and cause neural malformations (PMID: 3441503). Occurs in urine in small amounts as by-product of haem biosynthesis, also in Rhodopseudomonas spheroides (CCD). Uroporphyrin III is found in soy bean.

Tetradecanoyl-CoA

C35H62N7O17P3S (977.3136)

Tetradecanoyl-CoA (or myristoyl-CoA) is an intermediate in fatty acid biosynthesis, fatty acid elongation and the beta oxidation of fatty acids. It is also used in the myristoylation of proteins. The first pass through the beta-oxidation process starts with the saturated fatty acid palmitoyl-CoA and produces myristoyl-CoA. A total of four enzymatic steps are required, starting with VLCAD CoA dehydrogenase (Very Long Chain) activity, followed by three enzymatic steps catalyzed by enoyl-CoA hydratase, 3-hydroxyacyl-CoA dehydrogenase, and ketoacyl-CoA thiolase, all present in the mitochondria. Myristoylation of proteins is also catalyzed by the presence of myristoyl-CoA along with Myristoyl-CoA:protein N-myristoyltransferase (NMT). Myristoylation is an irreversible, co-translational (during translation) protein modification found in animals, plants, fungi and viruses. In this protein modification a myristoyl group (derived from myristioyl CoA) is covalently attached via an amide bond to the alpha-amino group of an N-terminal amino acid of a nascent polypeptide. It is more common on glycine residues but also occurs on other amino acids. Myristoylation also occurs post-translationally, for example when previously internal glycine residues become exposed by caspase cleavage during apoptosis. Myristoylation plays a vital role in membrane targeting and signal transduction in plant responses to environmental stress. Compared to other species that possess a single functional myristoyl-CoA: protein N-myristoyltransferase (NMT) gene copy, human, mouse and cow possess 2 NMT genes, and more than 2 protein isoforms. Myristoyl-coa, also known as S-tetradecanoyl-coenzyme a or myristoyl-coenzyme a, is a member of the class of compounds known as long-chain fatty acyl coas. Long-chain fatty acyl coas are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Myristoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Myristoyl-coa can be found in a number of food items such as sea-buckthornberry, anise, chicory, and cassava, which makes myristoyl-coa a potential biomarker for the consumption of these food products. Myristoyl-coa can be found primarily in human fibroblasts tissue. Myristoyl-coa exists in all eukaryotes, ranging from yeast to humans. In humans, myristoyl-coa is involved in few metabolic pathways, which include adrenoleukodystrophy, x-linked, beta oxidation of very long chain fatty acids, and fatty acid metabolism. Myristoyl-coa is also involved in several metabolic disorders, some of which include de novo triacylglycerol biosynthesis TG(18:0/14:0/22:0), de novo triacylglycerol biosynthesis tg(i-21:0/12:0/14:0), de novo triacylglycerol biosynthesis TG(18:1(9Z)/14:0/22:2(13Z,16Z)), and de novo triacylglycerol biosynthesis TG(14:0/16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)).

3-Hydroxyhexobarbital

C12H16N2O4 (252.111)

biphenol

C12H10O2 (186.0681)

2-Amino-acetoacetate

C4H7NO3 (117.0426)

Tiglyl-CoA

C26H42N7O17P3S (849.1571)

Tiglyl-CoA is a metabolite in the degradation of isoleucine to propionic acid pathway. A defect in the conversion of tiglyl-CoA to alpha-methyl-beta-hydroxybutyryl-CoA, results in episodic abdominal pain and acidosis in patients with Tiglic acidemia (OMIM 275190). Tiglyl-CoA is a metabolite in the degradation of isoleucine to propionic acid pathway.

Tetrachlorohydroquinone

C6H2Cl4O2 (245.8809)

5alpha-Cholest-8-en-3beta-ol

C27H46O (386.3548)

5a-Cholest-8-en-3b-ol is a normal human metabolite and an intermediate of cholesterol synthesis. The concentrations of zymostenol are higher, both in serum and bile of patients with cerebrotendinous xanthomatosis, compared to controls or in patients with cerebrotendinous xanthomatosis treated with chenodeoxycholic acid. Kidney transplant recipients had lower serum zymostenol when compared to controls. During consumption of plant stanol ester spread by hypercholesterolemic children, plant sterols in the plasma decrease and cholesterol precursor sterols such as zymostenol increase. (PMID: 15736111, 16709621, 16477216, 12756385) [HMDB]. 5a-Cholest-8-en-3b-ol is found in many foods, some of which are chinese water chestnut, garden tomato, calabash, and cassava. 5alpha-Cholest-8-en-3beta-ol, also known as zymostenol, is a normal human metabolite and an intermediate of cholesterol synthesis. The concentrations of zymostenol are higher, both in the serum and bile of patients with cerebrotendinous xanthomatosis, compared to controls or in patients with cerebrotendinous xanthomatosis treated with chenodeoxycholic acid. Kidney transplant recipients had lower serum zymostenol when compared to controls. During consumption of plant stanol ester spread by hypercholesterolemic children, plant sterols in the plasma decreased and cholesterol precursor sterols such as zymostenol increased (PMID: 15736111, 16709621, 16477216, 12756385).

Adenosine 2,5-bisphosphate

C10H15N5O10P2 (427.0294)

4-Carboxy-4-hydroxy-2-oxoadipate

C7H8O8 (220.0219)

1,2,6-Trigalloyl-beta-D-glucopyranose

C27H24O18 (636.0963)

Isolated from Rubus fruticosus (blackberry) and Rubus idaeus (raspberry). 1,2,6-Trigalloyl-beta-D-glucopyranose is found in many foods, some of which are fruits, pomegranate, garden rhubarb, and red raspberry. 1,2,6-Trigalloyl-beta-D-glucopyranose is found in fruits. 1,2,6-Trigalloyl-beta-D-glucopyranose is isolated from Rubus fruticosus (blackberry) and Rubus idaeus (raspberry).

4-Nitrophenyl β-D-galactopyranoside

C12H15NO8 (301.0798)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D000345 - Affinity Labels

D-myo-Inositol 1,3,4,6-tetrakisphosphate

C6H16O18P4 (499.9287)

D-myo-Inositol 1,3,4,6-tetrakisphosphate, also known as Ins(1,3,4,6)P4, belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. D-myo-Inositol 1,3,4,6-tetrakisphosphate is an extremely strong acidic compound (based on its pKa). D-myo-Inositol 1,3,4,6-tetrakisphosphate participates in a number of enzymatic reactions. In particular, D-myo-inositol 1,3,4,6-tetrakisphosphate can be converted into D-myo-inositol 1,3,4,5,6-pentakisphosphate through the action of the enzyme inositol polyphosphate multikinase. In addition, D-myo-inositol 1,3,4,6-tetrakisphosphate can be biosynthesized from inositol 1,3,4-trisphosphate; which is mediated by the enzyme inositol-tetrakisphosphate 1-kinase. In humans, D-myo-inositol 1,3,4,6-tetrakisphosphate is involved in inositol phosphate metabolism and is a substrate for the tyrosine-protein kinase BTK. 1D-Myo-inositol 1,3,4,6-tetrakisphosphate is a substrate for Tyrosine-protein kinase BTK and Inositol polyphosphate multikinase. [HMDB]

D-myo-Inositol 3,4,5,6-tetrakisphosphate

C6H16O18P4 (499.9287)

Inositol phosphates are a family of water-soluble intracellular signalling molecules derived from membrane inositol phospholipids. They undergo a variety of complex interconversion pathways, and their levels are dynamically regulated within the cytosol in response to a variety of agonists. D-myo-Inositol 3,4,5,6-tetrakisphosphate, also known as Ins(3,4,5,6)P4, has a direct biphasic (activation/inhibition) effect on an epithelial Ca2+-activated chloride channel. The effect of Ins(3,4,5,6)P4 is not mimicked by other inositol tetrakisphosphate isomers, is dependent on the prevailing calcium concentration, and is influenced when channels are phosphorylated by calmodulin kinase II. The predominant effect of Ins(3,4,5,6)P4 on phosphorylated channels is inhibitory at levels of intracellular calcium observed in stimulated cells. Ins(3,4,5,6)P4 activity acts to inhibit calcium-dependent chloride secretion. The secretion of fluid and electrolytes across intestinal epithelial cells in response to Ca2+-dependent secretagogues is a tightly regulated process that is subject to both positive and negative influences. Agonists of Gq protein-coupled receptor (GqPCRs) appear to have the ability to evoke antisecretory mechanisms. One is mediated by the generation of Ins(3,4,5,6)P4 and serves to chronically downregulate epithelial responsiveness to subsequent challenges with Ca2+-dependent agonists (PMID: 12388102, 11408264). Inositol phosphates are a family of water-soluble intracellular signaling molecules derived from membrane inositol phospholipids. They undergo a variety of complex interconversion pathways, and their levels are dynamically regulated within the cytosol in response to a variety of agonists. D-Myo-inositol (3,4,5,6) tetrakisphosphate (Ins(3,4,5,6)P4) has a direct biphasic (activation/inhibition) effect on an epithelial Ca2+-activated chloride channel. The effect of Ins(3,4,5,6)P4 is not mimicked by other inositol tetrakisphosphate isomers, is dependent on the prevailing calcium concentration, and is influenced when channels are phosphorylated by calmodulin kinase II. The predominant effect of Ins(3,4,5,6)P4 on phosphorylated channels is inhibitory at levels of intracellular calcium observed in stimulated cells. Ins(3,4,5,6)P4 activity acts to inhibit calcium-dependent chloride secretion. The secretion of fluid and electrolytes across intestinal epithelial cells in response to Ca2+-dependent secretagogues is a tightly regulated process that is subject to both positive and negative influences. Agonists of Gq protein-coupled receptor (GqPCRs) appear to have the ability to evoke antisecretory mechanisms. One is mediated by the generation of Ins(3,4,5,6)P4 and serves to chronically downregulate epithelial responsiveness to subsequent challenge with Ca2+-dependent agonists. (PMID: 12388102, 11408264) [HMDB]

L-L-Homoglutathione

C11H19N3O6S (321.0995)

L-l-homoglutathione is a member of the class of compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. L-l-homoglutathione is practically insoluble (in water) and a moderately acidic compound (based on its pKa). L-l-homoglutathione can be found in pulses, which makes L-l-homoglutathione a potential biomarker for the consumption of this food product. L-L-Homoglutathione is found in pulses. L-L-Homoglutathione occurs in seeds of various legume

juvenile hormone III

C17H28O3 (280.2038)

Hydroxy(oxo)phosphanium

H2O2P+ (64.9792)

Dihydrocortisol

C21H32O5 (364.225)

Dihydrocortisol is the product of the enzyme steroid 5-beta-reductase (EC 1.3.1.3), which catalyzes the reduction of progesterone, androstenedione, 17-alpha-hydroxyprogesterone, testosterone, aldosterone, corticosterone, and cortisol to 5-beta-reduced metabolites. A deficiency in this enzyme is associated with a congenital defect in bile acid synthesis (OMIM: 235555). Dihydrocortisol is the substrate of the enzyme 3-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.225, 1.1.1.213, 1.3.1.20, 1.1.1.50), and is an intermediate in bile acid biosynthesis, C21-steroid hormone metabolism, androgen and estrogen metabolism, and the metabolism of xenobiotics by cytochrome P450 (KEGG). Dihydrocortisol is the product of the enzyme Steroid 5-beta-reductase [EC 1.3.1.3], which catalyzes the reduction of progesterone, androstenedione, 17-alpha-hydroxyprogesterone, testosterone, aldosterone, corticosterone and cortisol to 5-beta-reduced metabolites. A deficiency in this enzyme is associated with congenital defect in bile acid synthesis. (OMIM 235555) 5β-Dihydrocortisol, a metabolite of Cortisol, is a potential mineralocorticoid. 5β-Dihydrocortisol can potentiate glucocorticoid activity in raising the intraocular pressure. 5β-Dihydrocortisol causes breast cancer cell apoptosis[1][2][3][4][5].

3-CHLOROCATECHOL

C6H5ClO2 (143.9978)

D004791 - Enzyme Inhibitors

Selenate

H2O4Se (145.9118)

Selenate, also known as selenic acid, is a member of the class of compounds known as non-metal selanates. These are inorganic non-metallic compounds containing a selenate as its largest oxoanion. Selenate can be found in a number of foods such as chives, naranjillas, moth beans, other soy products, black crowberries, rapes, acorns, and Alaska blueberries. Selenates are analogous to sulfates and have similar chemistry (Wikipedia). They are highly soluble in aqueous solutions at ambient temperatures (Wikipedia). Selenate can be metabolized to methyl-2-acetamido-2-deoxy-1-seleno-β-D-galactopyranoside (SeSug1) and methyl-2-amino-2-deoxy-1-seleno-β-D-galactopyranoside (SeSug3) (PMID: 25270623). Selenate is metabolized only marginally and is excreted rapidly via urine generally (PMID: 25270623). Sodium selenate is effectively used for bio-fortification of crops hence fortifying food/feed to mitigate selenium deficiency in humans and livestock (Wikipedia). The decahydrate is a common ingredient in multivitamins and livestock feed as a source of selenium (Wikipedia). D020011 - Protective Agents > D000975 - Antioxidants D018977 - Micronutrients > D014131 - Trace Elements

Uroporphyrinogen I

C40H44N4O16 (836.2752)

Uroporphyrinogens are porphyrinogen variants in which each pyrrole ring has one acetate side chain and one propionate side chain; it is formed by condensation 4 four molecules of porphobilinogen. 4 isomers are possible but only 2 commoly are found, types I and III. Uroporphyrinogen III is a functional intermediate in heme biosynthesis while Uroporphyrinogen I is produced in an abortive side reaction. [HMDB]. Uroporphyrinogen I is found in many foods, some of which are great horned owl, nutmeg, lime, and cascade huckleberry. Uroporphyrinogens are porphyrinogen variants in which each pyrrole ring has one acetate side chain and one propionate side chain; it is formed by condensation 4 four molecules of porphobilinogen. 4 isomers are possible but only 2 commoly are found, types I and III. Uroporphyrinogen III is a functional intermediate in heme biosynthesis while Uroporphyrinogen I is produced in an abortive side reaction.

Isopyridoxal

C8H9NO3 (167.0582)

Isopyridoxal is an active vitamer of the B6 complex in humans. (PMID 2208740). Vitamin B(6) is an essential component in human diet. (PMID 12686115). Vitamin B6 status (together with other vitamins from the B complex) is also related to Hyperhomocysteinemia, which has been linked to an increased risk for cardiovascular (CV) disease. (PMID 16407736). Isopyridoxal is an active vitamer of the B6 complex in humans. (PMID 2208740)

Guanosine 2',3'-cyclic phosphate

C10H12N5O7P (345.0474)

2,3-Cyclic GMP is a cyclic guanosine derivative that is a precursor to 3-GMP. The enzyme 23-cyclic-nucleotide 2-phosphodiesterase (E.C. 3.1.4.16) catalyses the hydrolysis of both 2,3-cyclic AMP and 2,3-cyclic GMP into 3-AMP and 3-GMP, respectively, at the 3-terminal of RNA. 2,3-cyclic phosphate termini are produced, as either intermediates or final products, during RNA cleavage by many different endoribonucleases. The enzyme RNA 3-phosphate cyclase also converts the 3-terminal phosphate in RNA into the 2,3-cyclic phosphodiester in the ATP-dependent reaction which involves formation of the covalent cyclase-AMP and the RNA-N3 pp5 A intermediates (PMID: 10397337). This enzyme could be involved in the maintenance of cyclic ends in tRNA splicing intermediates or in the cyclization of the 3 end of U6 snRNA (PMID: 9184239). Guanosine-2,3-cyclic phosphate is capable of blocking DNA synthesis in vitro (PMID: 7528887). 2, 3-cGMP seems to preferentially stimulate mature T-cells while 3, 5-cGMP preferentially acts on B-cells (PMID: 163786).

Imidazolone

C3H4N2O (84.0324)

Imidazolone is one of the major advanced glycation end (AGE) products, that accumulate in neurons in different areas of human brain tissue localized especially in human pyramidal CA4 neurons in the hippocampus in an age-dependent manner.(PubMed ID 12406185 ) [HMDB] Imidazolone is one of the major advanced glycation end (AGE) products that accumulate in neurons in different areas of human brain tissue localized especially in human pyramidal CA4 neurons in the hippocampus in an age-dependent manner (PMID: 12406185).

Leukotriene F4

C28H44N2O8S (568.2818)

Leukotriene F4 is an intermediate in Arachidonic acid metabolism. Leukotriene F4 is converted from Leukotriene E4 via the enzyme Transferases (EC 2.3.2.-).Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways. Leukotriene F4 is an intermediate in Arachidonic acid metabolism. Leukotriene F4 is converted from Leukotriene E4 via the enzyme Transferases (EC 2.3.2.-).

1,2,4-Trichlorobenzene

C6H3Cl3 (179.93)

Chloroquinol

C6H5ClO2 (143.9978)

Erythronolide B

C21H38O7 (402.2617)

p-Chloroacetophenone

C8H7ClO (154.0185)

N2-(Carboxyethyl)-L-arginine

C9H18N4O4 (246.1328)

Lead

Pb (207.9766)

COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Lead is a chemical element in the carbon group with symbol Pb and atomic number 82. Like the element mercury, another heavy metal, lead is a neurotoxin that accumulates both in soft tissues and the bones. Lead can be ingested through fruits and vegetables contaminated by high levels of lead in the soils they were grown in. Soil is contaminated through particulate accumulation from lead in pipes, lead paint and residual emissions from leaded gasoline that was used before the Environment Protection Agency issue the regulation around 1980. [Wikipedia]. Lead is found in many foods, some of which are blackcurrant, asparagus, endive, and flaxseed.

1,2-Dichloroethene

C2H2Cl2 (95.9534)

Calcitonin

C145H240N44O48S2 (3429.7132)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D000077264 - Calcium-Regulating Hormones and Agents D050071 - Bone Density Conservation Agents

Cefotetan

C17H17N7O8S4 (575.0021)

Cefotetan is only found in individuals that have used or taken this drug. It is a semisynthetic cephamycin antibiotic that is administered intravenously or intramuscularly. The drug is highly resistant to a broad spectrum of beta-lactamases and is active against a wide range of both aerobic and anaerobic gram-positive and gram-negative microorganisms. [PubChem]The bactericidal action of cefotetan results from inhibition of cell wall synthesis by binding and inhibiting the bacterial penicillin binding proteins which help in the cell wall biosynthesis. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01D - Other beta-lactam antibacterials > J01DC - Second-generation cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002511 - Cephalosporins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D002513 - Cephamycins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

Edrophonium

C10H16NO+ (166.1232)

Edrophonium is only found in individuals that have used or taken this drug. It is a rapid-onset, short-acting cholinesterase inhibitor used in cardiac arrhythmias and in the diagnosis of myasthenia gravis. It has also been used as an antidote to curare principles. [PubChem]Edrophonium works by prolonging the action acetylcholine, which is found naturally in the body. It does this by inhibiting the action of the enzyme acetylcholinesterase. Acetylcholine stimulates nicotinic and muscarinic receptors. When stimulated, these receptors have a range of effects. D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D020011 - Protective Agents > D000931 - Antidotes V - Various > V04 - Diagnostic agents D004791 - Enzyme Inhibitors

Menadiol

C11H10O2 (174.0681)

Prothrombogenic vitamin Menadiol (Dihydrovitamin K3), a menaquinol analogue, is an electron donor for reversed oxidative phosphorylation in submitochondrial particles[1].

3-METHYLBENZYL ALCOHOL

C8H10O (122.0732)

OCTAMETHYLTRISILOXANE

C8H24O2Si3 (236.1084)

P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03A - Ectoparasiticides, incl. scabicides D001697 - Biomedical and Dental Materials

Sulfinpyrazone

C23H20N2O3S (404.1195)

Sulfinpyrazone is only found in individuals that have used or taken this drug. It is a uricosuric drug that is used to reduce the serum urate levels in gout therapy. It lacks anti-inflammatory, analgesic, and diuretic properties. [PubChem]Sulfinpyrazone is an oral uricosuric agent (pyrazolone derivative) used to treat chronic or intermittent gouty arthritis. Sulfinpyrazone competitively inhibits the reabsorption of uric acid at the proximal convoluted tubule, thereby facilitating urinary excretion of uric acid and decreasing plasma urate concentrations. This is likely done through inhibition of the urate anion transporter (hURAT1) as well as the human organic anion transporter 4 (hOAT4). Sulfinpyrazone is not intended for the treatment of acute attacks because it lacks therapeutically useful analgesic and anti-inflammatory effects. Sulfinpyrazone and its sulfide metabolite possess COX inhibitory effects. Sulfinpyrazone has also been shown to be a UDP-glucuronsyltransferase inhibitor and a very potent CYP2C9 inhibitor. Sulfinpyrazone is also known to be a cystic fibrosis transmembrane conductance regulator (CFTR) inhibitor as well as an inhibitor of several multridrug resistance proteins (MRPs). M - Musculo-skeletal system > M04 - Antigout preparations > M04A - Antigout preparations > M04AB - Preparations increasing uric acid excretion D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents C26170 - Protective Agent > C921 - Uricosuric Agent

Pipecuronium

C35H62N4O4+2 (602.4771)

D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents > D009466 - Neuromuscular Blocking Agents C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C66886 - Nicotinic Antagonist D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists

Phenindione

C15H10O2 (222.0681)

Phenindione is only found in individuals that have used or taken this drug. It is an indandione that has been used as an anticoagulant. Phenindione has actions similar to warfarin, but it is now rarely employed because of its higher incidence of severe adverse effects. (From Martindale, The Extra Pharmacopoeia, 30th ed, p234)Phenindione inhibits vitamin K reductase, resulting in depletion of the reduced form of vitamin K (vitamin KH2). As vitamin K is a cofactor for the carboxylation of glutamate residues on the N-terminal regions of vitamin K-dependent proteins, this limits the gamma-carboxylation and subsequent activation of the vitamin K-dependent coagulant proteins. The synthesis of vitamin K-dependent coagulation factors II, VII, IX, and X and anticoagulant proteins C and S is inhibited. Depression of three of the four vitamin K-dependent coagulation factors (factors II, VII, and X) results in decreased prothrombin levels and a decrease in the amount of thrombin generated and bound to fibrin. This reduces the thrombogenicity of clots. B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AA - Vitamin k antagonists C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent D006401 - Hematologic Agents > D000925 - Anticoagulants

Apraclonidine

C9H10Cl2N4 (244.0282)

Apraclonidine is only found in individuals that have used or taken this drug.Apraclonidine, also known as iopidine, is a sympathomimetic used in glaucoma therapy.Apraclonidine is a relatively selective alpha2 adrenergic receptor agonist that stimulates alpha1 receptors to a lesser extent. It has a peak ocular hypotensive effect occurring at two hours post-dosing. The exact mechanism of action is unknown, but fluorophotometric studies in animals and humans suggest that Apraclonidine has a dual mechanism of action by reducing aqueous humor production through the constriction of afferent ciliary process vessels, and increasing uveoscleral outflow. S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EA - Sympathomimetics in glaucoma therapy C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists

Benzthiazide

C15H14ClN3O4S3 (430.9835)

Benzthiazide is used to treat hypertension and edema. Like other thiazides, benzthiazide promotes water loss from the body (diuretics). They inhibit Na+/Cl- reabsorption from the distal convoluted tubules in the kidneys. Thiazides also cause loss of potassium and an increase in serum uric acid. Thiazides are often used to treat hypertension, but their hypotensive effects are not necessarily due to their diuretic activity. Thiazides have been shown to prevent hypertension-related morbidity and mortality although the mechanism is not fully understood. Thiazides cause vasodilation by activating calcium-activated potassium channels (large conductance) in vascular smooth muscles and inhibiting various carbonic anhydrases in vascular tissue. C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49185 - Thiazide Diuretic

Prednisolone Acetate

C23H30O6 (402.2042)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents

meclofenoxate

C12H16ClNO3 (257.0819)

N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D002491 - Central Nervous System Agents > D018697 - Nootropic Agents D020011 - Protective Agents

1-Propanethiol

C3H8S (76.0347)

1-Propanethiol, also known as N-propylthiol or propyl mercaptan, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1-Propanethiol is a sweet, cabbage, and gassy tasting compound. 1-Propanethiol has been detected, but not quantified, in several different foods, such as garden onions, fruits, cabbages, wild leeks, and onion-family vegetables. Isolated from onion (Allium cepa) and other Allium sspecies Also present in cooked chicken, beef, beer, American potato chips and durian (Durio zibethinus). 1-Propanethiol is found in many foods, some of which are fruits, wild leek, yellow wax bean, and animal foods.

Digitalin

C36H56O14 (712.367)

D020011 - Protective Agents > D002316 - Cardiotonic Agents > D004071 - Digitalis Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent

Uscharidin

C29H38O9 (530.2516)

Precocene II

C13H16O3 (220.1099)

D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals Precocene II is the insect antijuvenile hormone[1].

Pleuromulin

C22H34O5 (378.2406)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents Pleuromutilin (Drosophilin B) inhibits bacterial protein synthesis by binding to the 50S ribosomal subunit of bacteria.

Simplexin

C30H44O8 (532.3036)

Grosheimin

C15H18O4 (262.1205)

Origin: Plant; SubCategory_DNP: Sesquiterpenoids (3aR,4S,6aR,9S,9aR,9bR)-Octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)azuleno[4,5-b]furan-2,8(3H,4H)-dione. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=22489-66-3 (retrieved 2024-07-09) (CAS RN: 22489-66-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

vermeerin

C15H20O4 (264.1362)

Cyanobenzene

C7H5N (103.0422)

Chaksine

C22H38N6O4 (450.2954)

Caranine

C16H17NO3 (271.1208)

An indolizidine alkaloid that is galanthan substituted by analpha-hydroxy group at position 1 and a methylenedioxy group across position 9 and 10. An alkaloid commonly found in the members of the family amaryllidaceae.

Rose oxide (cis)

C21H24O9 (420.142)

Rhapontin (Rhaponiticin), a component of rhubarb (Rheum officinale Baill), induces apoptosis resulting in suppression of proliferation of human stomach cancer KATO III cells[1]. Rhapontin (Rhaponiticin), a component of rhubarb (Rheum officinale Baill), induces apoptosis resulting in suppression of proliferation of human stomach cancer KATO III cells[1].

Anthricin

C22H22O7 (398.1365)

D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D007155 - Immunologic Factors > D018796 - Immunoconjugates D007155 - Immunologic Factors > D007136 - Immunoglobulins D007155 - Immunologic Factors > D000906 - Antibodies D009676 - Noxae > D000922 - Immunotoxins Deoxypodophyllotoxin (DPT), a derivative of podophyllotoxin, is a lignan with potent antimitotic, anti-inflammatory and antiviral properties isolated from Anthriscus sylvestris. Deoxypodophyllotoxin, targets the microtubule, has a major impact in oncology not only as anti-mitotics but also as potent inhibitors of angiogenesis[1]. Deoxypodophyllotoxin induces cell autophagy and apoptosis[2]. Deoxypodophyllotoxin evokes increase of intracellular Ca2+ concentrations in DRG neurons[3]. Deoxypodophyllotoxin (DPT), a derivative of podophyllotoxin, is a lignan with potent antimitotic, anti-inflammatory and antiviral properties isolated from Anthriscus sylvestris. Deoxypodophyllotoxin, targets the microtubule, has a major impact in oncology not only as anti-mitotics but also as potent inhibitors of angiogenesis[1]. Deoxypodophyllotoxin induces cell autophagy and apoptosis[2]. Deoxypodophyllotoxin evokes increase of intracellular Ca2+ concentrations in DRG neurons[3].

(+)-galbacin

C20H20O5 (340.1311)

LICARIN A

C20H22O4 (326.1518)

(-)-Licarin A is a natural product found in Magnolia dodecapetala, Magnolia kachirachirai, and other organisms with data available. Dehydrodiisoeugenol is a natural product found in Myristica fragrans with data available. Dehydrodiisoeugenol is isolated from Myristica fragrans Houtt, shows anti-inflammatory and anti-bacterial actions[1]. Dehydrodiisoeugenol inhibits LPS- stimulated NF-κB activation and cyclooxygenase (COX)-2 gene expression in murine macrophages[2]. Dehydrodiisoeugenol is isolated from Myristica fragrans Houtt, shows anti-inflammatory and anti-bacterial actions[1]. Dehydrodiisoeugenol inhibits LPS- stimulated NF-κB activation and cyclooxygenase (COX)-2 gene expression in murine macrophages[2]. Licarin A ((+)-Licarin A), a neolignan, significantly and dose-dependently reduces TNF-α production (IC50=12.6 μM) in dinitrophenyl-human serum albumin (DNP-HSA)-stimulated RBL-2H3 cells. Anti-allergic effects. Licarin A reduces TNF-α and PGD2 production, and COX-2 expression[1]. Licarin A ((+)-Licarin A), a neolignan, significantly and dose-dependently reduces TNF-α production (IC50=12.6 μM) in dinitrophenyl-human serum albumin (DNP-HSA)-stimulated RBL-2H3 cells. Anti-allergic effects. Licarin A reduces TNF-α and PGD2 production, and COX-2 expression[1].

2,6-Dinitrotoluene

C7H6N2O4 (182.0328)

Cartap

C7H15N3O2S2 (237.0606)

N-Tetradecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate

C19H41NO3S (363.2807)

DU-6859

C19H18ClF2N3O3 (409.1005)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials > J01MA - Fluoroquinolones D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors

Chromotropic acid

C10H8O8S2 (319.9661)

Benzoxazolinate

C11H9NO5 (235.0481)

9-Riburonosyladenine

C10H11N5O5 (281.076)

Mycothione

C34H58N4O24S2 (970.2882)

Mycothione is the disulfide resulting from oxidative coupling of the thiol groups of two molecules of mycothiol. It is functionally related to a mycothiol.

Flucloxacillin

C19H17ClFN3O5S (453.0561)

Flucloxacillin is only found in individuals that have used or taken this drug. It is an antibiotic analog of cloxacillin.By binding to specific penicillin-binding proteins (PBPs) located inside the bacterial cell wall, flucloxacillin inhibits the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins; it is possible that flucloxacillin interferes with an autolysin inhibitor. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01C - Beta-lactam antibacterials, penicillins > J01CF - Beta-lactamase resistant penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D010406 - Penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic Same as: D04196

Levonordefrin

C9H13NO3 (183.0895)

Levonordefrin is only found in individuals that have used or taken this drug. It acts as a topical nasal decongestant and vasoconstrictor, most often used in dentistry.It is designed to mimic the molecular shape of adrenaline. It binds to alpha-adrenergic receptors in the nasal mucosa. Here it can, therefore, cause vasoconstriction C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents Same as: D02388 Levonordefrin, a common alternative to levoepinephrine as a vasoconstrictor in dental local anesthetic preparations, is usually used in fivefold higher concentrations. Levonordefrin is generally considered equivalent to epinephrine[1].

Bremazocine

C20H29NO2 (315.2198)

D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics

2-Heptyl-3-hydroxy-quinolone

C16H21NO2 (259.1572)

Gibberellin A14

C20H28O5 (348.1937)

ABT-773

C42H59N3O10 (765.42)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents

oritavancin

C86H97Cl3N10O26 (1790.5641)

A semisynthetic glycopeptide used (as its bisphosphate salt) for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01X - Other antibacterials > J01XA - Glycopeptide antibacterials C254 - Anti-Infective Agent > C258 - Antibiotic > C61101 - Glycopeptide Antibiotic D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents

2-Aminoacridone

C13H10N2O (210.0793)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes

9-O-Demethylhomolycorine

C17H19NO4 (301.1314)

3,4,6-TRICHLOROCATECHOL

C6H3Cl3O2 (211.9199)

Lynestrenol

C20H28O (284.214)

G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03A - Hormonal contraceptives for systemic use > G03AC - Progestogens G - Genito urinary system and sex hormones > G03 - Sex hormones and modulators of the genital system > G03D - Progestogens > G03DC - Estren derivatives C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone D012102 - Reproductive Control Agents > D003270 - Contraceptive Agents Same as: D01580

I-123 BMIPP

C22H35IO2 (458.1682)

C1446 - Radiopharmaceutical Compound > C2124 - Radioconjugate Same as: D06608

IAA-94

C17H18Cl2O4 (356.0582)

D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents D045283 - Natriuretic Agents > D004232 - Diuretics

Adenophostin A

C16H26N5O18P3 (669.0486)

D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents > D002120 - Calcium Channel Agonists D000077264 - Calcium-Regulating Hormones and Agents D049990 - Membrane Transport Modulators

Phenamil

C12H12ClN7O (305.0792)

MG(20:4(5Z,8Z,11Z,14Z)/0:0/0:0)

C23H38O4 (378.277)

MG(20:4(5Z,8Z,11Z,14Z)/0:0/0:0) is a monoacylglyceride. A monoglyceride, more correctly known as a monoacylglycerol, is a glyceride consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage. Monoacylglycerol can be broadly divided into two groups; 1-monoacylglycerols (or 3-monoacylglycerols) and 2-monoacylglycerols, depending on the position of the ester bond on the glycerol moiety. Normally the 1-/3-isomers are not distinguished from each other and are termed alpha-monoacylglycerols, while the 2-isomers are beta-monoacylglycerols. Monoacylglycerols are formed biochemically via release of a fatty acid from diacylglycerol by diacylglycerol lipase or hormone sensitive lipase. Monoacylglycerols are broken down by monoacylglycerol lipase. They tend to be minor components only of most plant and animal tissues, and indeed would not be expected to accumulate because their strong detergent properties would have a disruptive effect on membranes. 2-Monoacylglycerols are a major end product of the intestinal digestion of dietary fats in animals via the enzyme pancreatic lipase. They are taken up directly by the intestinal cells and converted to triacylglycerols via the monoacylglycerol pathway before being transported in lymph to the liver. Mono- and Diglycerides are commonly added to commercial food products in small quantities. They act as emulsifiers, helping to mix ingredients such as oil and water that would not otherwise blend well.

Cholinephosphorylneogalatriaosylceramide

C63H122N2O21P+ (1273.8277)

5-Hydroxynorvaline-betaxanthin

C14H8Cl4 (315.938)

3,3,5,5-Tetrachloro-4,4-biphenyldiol

C12H6Cl4O2 (321.9122)

4,4-PCB

C12H8Cl2 (222.0003)

D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls

Metribolone

C19H24O2 (284.1776)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone

UNII:CC64495H41

C15H12O3 (240.0786)

Isopropylbenzene

C9H12 (120.0939)

Isopropylbenzene, also known as 2-phenylpropane or benzene, isopropyl, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. Isopropylbenzene is found, on average, in the highest concentration within ceylon cinnamons and gingers. Isopropylbenzene has also been detected, but not quantified, in several different foods, such as celery stalks, cumins , herbs and spices, and sweet cherries. Isopropylbenzene is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Isopropylbenzene is a component of petroleum destillates. Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. Petroleum distillates are also irritating to the skin. Petroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. Treatment is mainly symptomatic and supportive. Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. Trace constituent of ginger oil (Zingiber officinale)

2,4-Dichloroaniline

C6H5Cl2N (160.9799)

Tetramethylscutellarein

C19H18O6 (342.1103)

Tetramethylscutellarein, also known as 4,5,6,7-tetramethoxyflavone or 5-methoxysalvigenin, belongs to the class of organic compounds known as 7-O-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, tetramethylscutellarein is considered to be a flavonoid lipid molecule. Tetramethylscutellarein is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, tetramethylscutellarein is found, on average, in the highest concentration within sweet oranges. Tetramethylscutellarein has also been detected, but not quantified, in herbs, spices, tea. This could make tetramethylscutellarein a potential biomarker for the consumption of these foods. Tetramethylscutellarein is isolated from Salvia officinalis (sage) leaves. Isolated from Salvia officinalis (sage) leaves. Tetramethylscutellarein is found in tea, sweet orange, and herbs and spices. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) is a bioactive component of Siam weed extract. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) exhibits anti-inflammatory activity through NF-κB pathway[1]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) modulats of bacterial agent resistance via efflux pump inhibition[2]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) can enhance blood coagulation[3]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) is a bioactive component of Siam weed extract. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) exhibits anti-inflammatory activity through NF-κB pathway[1]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) modulats of bacterial agent resistance via efflux pump inhibition[2]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) can enhance blood coagulation[3].

FENSULFOTHION

C11H17O4PS2 (308.0306)

CONFIDENCE standard compound; INTERNAL_ID 348; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8595; ORIGINAL_PRECURSOR_SCAN_NO 8592 CONFIDENCE standard compound; INTERNAL_ID 348; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8562; ORIGINAL_PRECURSOR_SCAN_NO 8559 CONFIDENCE standard compound; INTERNAL_ID 348; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8609; ORIGINAL_PRECURSOR_SCAN_NO 8605 CONFIDENCE standard compound; INTERNAL_ID 348; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8582; ORIGINAL_PRECURSOR_SCAN_NO 8581 CONFIDENCE standard compound; INTERNAL_ID 348; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8608; ORIGINAL_PRECURSOR_SCAN_NO 8606 CONFIDENCE standard compound; INTERNAL_ID 348; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8628; ORIGINAL_PRECURSOR_SCAN_NO 8627

1,2-Dinitrobenzene

C6H4N2O4 (168.0171)

Paraffin wax

C10H13ClN2 (196.0767)

Masticatory substance in chewing gum base, adhesive component, coatings, glazing agent (Japan). Liquid paraffin, or mineral oil, is a mixture of heavier alkanes, and has a number of names, including nujol, adepsine oil, alboline, glymol, medicinal paraffin, saxol, or USP mineral oil. It has a density of around 0.8 g/cm3. Liquid paraffin (medicinal) is used to aid bowel movement in persons suffering chronic constipation; it passes through the gastrointestinal tract without itself being taken into the body, but it limits the amount of water removed from the stool. In the food industry, where it may be called "wax", it can be used as a lubricant in mechanical mixing, applied to baking tins to ensure that loaves are easily released when cooked and as a coating for fruit or other items requiring a "shiny" appearance for sale. It is often used in infrared spectroscopy, as it has a relatively uncomplicated IR spectrum. When the sample to be tested is made into a mull (a very thick paste), liquid paraffin is added so it can be spread on the transparent (to infrared) mounting plates to be tested.; Paraffin wax (C25H52) is an excellent material to store heat, having a specific heat capacity of 2.14?2.9 J g?1 K?1 (joule per gram per kelvin) and a heat of fusion of 200?220 J g?1. This property is exploited in modified drywall for home building material: it is infused in the drywall during manufacture so that, when installed, it melts during the day, absorbing heat, and solidifies again at night, releasing the heat. Paraffin wax phase change cooling coupled with retractable radiators was used to cool the electronics of the Lunar Rover. Wax expands considerably when it melts and this allows its use in thermostats for industrial, domestic and, particularly, automobile purposes.; Paraffin wax is one of several acceptable candle waxes used in the Jewish menorah ritual.; Pure paraffin wax is an excellent electrical insulator, with an electrical resistivity of between 1013 and 1017 ohm metre. This is better than nearly all other materials except some plastics (notably teflon). It is an effective neutron moderator and was used in James Chadwicks 1932 experiments to identify the neutron. Paraffin wax is found in many foods, some of which are avocado, dill, sugar apple, and soursop. Masticatory substance in chewing gum base, adhesive component, coatings, glazing agent (Japan) D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

ICI 164384

C34H55NO3 (525.4182)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

E-3174

C22H21ClN6O2 (436.1414)

EXP3174 is a metabolite of losartan (previous name DuP753), which is a non-peptide angiotensin II receptor antagonist. EXP3174, a metabolite of losartan (MK 954, DuP 753) is more potent than losartan in blocking the angiotensin II-induced responses in vascular smooth muscle cells. (PMID: 8385175) D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents Losartan Carboxylic Acid (E-3174), an active carboxylic acid metabolite of Losartan, is an angiotensin II receptor type 1 (AT1) antagonist. The Ki values are 0.97, 0.57, 0.67 nM for rat AT1B/AT1A and human AT1, respectively. Losartan Carboxylic Acid blocks the angiotensin II-induced responses in vascular smoothmuscle cells (VSMC). Losartan Carboxylic Acid elevates plasma renin activities and reduces mean arterial pressure[1][2][3][4].

4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid

C22H25NO3 (351.1834)

CONFIDENCE standard compound; INTERNAL_ID 333; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10139; ORIGINAL_PRECURSOR_SCAN_NO 10138 INTERNAL_ID 333; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10139; ORIGINAL_PRECURSOR_SCAN_NO 10138 CONFIDENCE standard compound; INTERNAL_ID 333; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10159; ORIGINAL_PRECURSOR_SCAN_NO 10156 CONFIDENCE standard compound; INTERNAL_ID 333; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10167; ORIGINAL_PRECURSOR_SCAN_NO 10165 CONFIDENCE standard compound; INTERNAL_ID 333; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10197; ORIGINAL_PRECURSOR_SCAN_NO 10194 CONFIDENCE standard compound; INTERNAL_ID 333; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10187; ORIGINAL_PRECURSOR_SCAN_NO 10186 CONFIDENCE standard compound; INTERNAL_ID 333; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 10123; ORIGINAL_PRECURSOR_SCAN_NO 10122 CONFIDENCE standard compound; INTERNAL_ID 333; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5493; ORIGINAL_PRECURSOR_SCAN_NO 5489 CONFIDENCE standard compound; INTERNAL_ID 333; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5465; ORIGINAL_PRECURSOR_SCAN_NO 5461 CONFIDENCE standard compound; INTERNAL_ID 333; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5482; ORIGINAL_PRECURSOR_SCAN_NO 5480 CONFIDENCE standard compound; INTERNAL_ID 333; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5469; ORIGINAL_PRECURSOR_SCAN_NO 5467 CONFIDENCE standard compound; INTERNAL_ID 333; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5500; ORIGINAL_PRECURSOR_SCAN_NO 5495 CONFIDENCE standard compound; INTERNAL_ID 333; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5570; ORIGINAL_PRECURSOR_SCAN_NO 5568 D009676 - Noxae > D013723 - Teratogens D000970 - Antineoplastic Agents

Cgp 52608

C8H12N4OS2 (244.0453)

Fexaramine

C32H36N2O3 (496.2726)

N'-nitrosonornicotine

C9H11N3O (177.0902)

N-nitrosonornicotine belongs to the family of Pyrrolidinylpyridines. These are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. D009676 - Noxae > D002273 - Carcinogens

alpha-Fluoro-beta-alanine

C3H6FNO2 (107.0383)

5-Fluorouridine monophosphate

C9H12FN2O9P (342.0264)

5-Fluorouridine monophosphate is a metabolite of fluorouracil. Fluorouracil (5-FU or f5U) (sold under the brand names Adrucil, Carac, Efudix, Efudex and Fluoroplex) is a drug that is a pyrimidine analog which is used in the treatment of cancer. It is a suicide inhibitor and works through irreversible inhibition of thymidylate synthase. It belongs to the family of drugs called antimetabolites. It is typically administered with leucovorin. (Wikipedia)

halichondrin B

C60H86O19 (1110.5763)

D050258 - Mitosis Modulators > D050256 - Antimitotic Agents > D050257 - Tubulin Modulators D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents

Tuberculostearic acid

C19H38O2 (298.2872)

Tuberculostearic acid is the characteristic fatty acid of acid-fast bacteria of the order Actinomycetales. (PMID 3329256). Tuberculostearic acid (TBSA) is a mycobacterial cell wall constituent that is possible to measure in plasma samples of patients with active tuberculosis. (PMID 14723350). Detection of tuberculostearic acid in cerebrospinal fluid by use of gas chromatography-mass spectrometry has proven to be a very rapid, sensitive, and specific test for tuberculous meningitis. (PMID 8438134). Tuberculostearic acid can also be found in Actinomycetales (PMID: 109465). Tuberculostearic acid is the characteristic fatty acid of acid-fast bacteria of the order Actinomycetales. (PMID 3329256)

Islandicin

C15H10O5 (270.0528)

mycalolide b

C52H74N4O17 (1026.5049)

D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins

Platycodin C

C59H94O29 (1266.588)

Vinyl ether

C4H6O (70.0419)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N01 - Anesthetics > N01A - Anesthetics, general > N01AA - Ethers

2-Methylhistamine

C6H11N3 (125.0953)

Imetit

C6H10N4S (170.0626)

D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D017442 - Histamine Agonists

Cysteinyldopa

C12H16N2O6S (316.0729)

(±)-Tryptophan

C11H12N2O2 (204.0899)

(±)-Tryptophan is a dietary supplement, nutrient.Tryptophan is one of the 20 standard amino acids, as well as an essential amino acid in the human diet. Only the L-stereoisomer of tryptophan is used in structural or enzyme proteins, but the D-stereoisomer is occasionally found in naturally produced peptides (for example, the marine venom peptide contryphan). (Wikipedia Dietary supplement, nutrient DL-Tryptophan is an endogenous metabolite.

DL-2-Aminopropionic acid

C3H7NO2 (89.0477)

(alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein), also known as ALA or 2-Aminopropanoic acid, is classified as an alanine or an Alanine derivative. Alanines are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein) is considered to be soluble (in water) and acidic. (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein) can be synthesized from propionic acid. (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein) can be synthesized into alanine derivative. (alpha-D-mannosyl)7-beta-D-mannosyl-diacetylchitobiosyl-L-asparagine, isoform A (protein) is an odorless tasting compound found in Green bell peppers, Green zucchinis, Italian sweet red peppers, and Red bell peppers Dietary supplement, nutrient, sweetening flavour enhancer in pickling spice mixts. DL-alanine, an amino acid, is the racemic compound of L- and D-alanine. DL-alanine is employed both as a reducing and a capping agent, used with silver nitrate aqueous solutions for the production of nanoparticles. DL-alanine can be used for the research of transition metals chelation, such as Cu(II), Zn(II), Cd(11). DL-alanine, a sweetener, is classed together with glycine, and sodium saccharin. DL-alanine plays a key role in the glucose-alanine cycle between tissues and liver[1][2][3][4][5][6].

D-Histidine

C6H9N3O2 (155.0695)

flumequine

C14H12FNO3 (261.0801)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors CONFIDENCE standard compound; INTERNAL_ID 1030 CONFIDENCE standard compound; INTERNAL_ID 8533 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3642

metaraminol

C9H13NO2 (167.0946)

C - Cardiovascular system > C01 - Cardiac therapy > C01C - Cardiac stimulants excl. cardiac glycosides > C01CA - Adrenergic and dopaminergic agents D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents KEIO_ID M167

Pomiferin

C25H24O6 (420.1573)

Pomiferin is a member of isoflavanones. Pomiferin is a natural product found in Derris montana, Maclura pomifera, and other organisms with data available.

1-Triacontanol

C30H62O (438.48)

Triacontan-1-ol is an ultra-long-chain primary fatty alcohol that is triacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is a fatty alcohol 30:0 and an ultra-long-chain primary fatty alcohol. 1-Triacontanol is a natural product found in Haplophyllum bucharicum, Euphorbia dracunculoides, and other organisms with data available. See also: Saw Palmetto (part of); Iris versicolor root (part of).

Dimethyl_phthalate

C10H10O4 (194.0579)

Dimethyl phthalate appears as a water-white liquid without significant odor. Denser than water and insoluble in water. Hence sinks in water. Flash point 300 °F. Eye contact may produce severe irritation and direct skin contact may produce mild irritation. Used in the manufacture of a variety of products including plastics, insect repellents, safety glass, and lacquer coatings. Dimethyl phthalate is a phthalate ester, a diester and a methyl ester. Dimethyl phthalate has many uses, including in solid rocket propellants, plastics, and insect repellants. Acute (short-term) exposure to dimethyl phthalate, via inhalation in humans and animals, results in irritation of the eyes, nose, and throat. No information is available on the chronic (long-term), reproductive, developmental, or carcinogenic effects of dimethyl phthalate in humans. Animal studies have reported slight effects on growth and on the kidney from chronic oral exposure to the chemical. EPA has classified dimethyl phthalate as a Group D, not classifiable as to human carcinogencity. Dimethyl phthalate is a natural product found in Eleutherococcus sessiliflorus, Allium ampeloprasum, and other organisms with data available. Dimethyl phthalate is a phthalate ester. Phthalate esters are esters of phthalic acid and are mainly used as plasticizers, primarily used to soften polyvinyl chloride. They are found in a number of products, including glues, building materials, personal care products, detergents and surfactants, packaging, childrens toys, paints, pharmaceuticals, food products, and textiles. Phthalates are hazardous due to their ability to act as endocrine disruptors. They are being phased out of many products in the United States and European Union due to these health concerns. (L1903) P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents D010575 - Pesticides > D007302 - Insect Repellents D020011 - Protective Agents D016573 - Agrochemicals D005404 - Fixatives ATC code: P03BX02

L-Cysteinesulfinic acid

C3H7NO4S (153.0096)

L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1]. L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1].

Erythronic acid

C4H8O5 (136.0372)

Erythronic acid is a sugar component of aqueous humour (eye). It may be derived from glycated proteins or from degradation of ascorbic acid. Erythronic acid is a normal organic acid present in a healthy adult and pediatric population. It has been found in urine, plasma, CSF, and synovial fluid (PMID: 14708889, 8087979, 8376520, 10420182). Erythronic acid is formed when N-acetyl-D-glucosamine (GlcNAc) is oxidized. GlcNAc is a constituent of hyaluronic acid (HA), a polysaccharide consisting of alternating units of glucuronic acid and GlcNAc, present as an aqueous solution in synovial fluid. In the synovial fluid of patients suffering from rheumatoid arthritis, HA is thought to be degraded either by radicals generated by Fenton chemistry (Fe2+/H2O2) or by NaOCl generated by myeloperoxidase (PMID: 10614067). Erythronic acid is a sugar component of aqueous humour (eye). It may be derived from glycated proteins or from degradation of ascorbic acid. Erythronic acid is a normal organic acid present in a healthy adult and pediatric population. It has been found in urine, plasma, CSF and synovial fluid. (PMID: 14708889, 8087979, 8376520, 10420182) Erythronic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=13752-84-6 (retrieved 2024-07-10) (CAS RN: 13752-84-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Flumequine

C14H12FNO3 (261.0801)

Ciprofloxacin is a broad-spectrum antibiotic that is active against both Gram-positive and Gram-negative bacteria. It functions by inhibiting DNA gyrase, a type II topoisomerase, and topoisomerase IV, enzymes necessary to separate bacterial DNA, thereby inhibiting cell division. Flumequine is a 9-fluoro-6,7-dihydro-5-methyl-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid. The molecular formula is C14H12FNO3 It is a white powder, odorless, flavorless, insoluble in water but soluble in organic solvent. Flumequine is a synthetic chemotherapeutic antibiotic of the fluoroquinolone drug class used to treat bacterial infections. It is a first-generation fluoroquinolone antibacterial that has been removed from clinical use and is no longer being marketed. It kills bacteria by interfering with the enzymes that cause DNA to unwind and duplicate. Flumequine was used in veterinarian medicine for the treatment of enteric infections (all infections of the intestinal tract), as well as to treat cattle, swine, chickens, and fish, but only in a limited number of countries. It was occasionally used in France (and a few other European Countries) to treat urinary tract infections under the trade name Apurone. However this was a limited indication because only minimal serum levels were achieved. The first quinolone used was nalidixic acid (was marketed in many countries as Negram) followed by the fluoroquinolone flumequine. The first-generation fluoroquinolone agents, such as flumequine, had poor distribution into the body tissues and limited activity. As such they were used mainly for treatment of urinary tract infections. Flumequine (benzo quinolizine) was first patented in 1973, (German Patent) by Rikker Labs. Flumequine is a known antimicrobial compound described and claimed in U.S. Pat. No. 3,896,131 (Example 3), July 22, 1975. Flumequine is the first quinolone compound with a fluorine atom at the C6-position of the related quinolone basic molecular structure. Even though this was the first fluoroquinolone, it is oftentimes overlooked when classifying the drugs within this class by generations and excluded from such a list. There continues to be considerable debate as to whether or not this DNA damage is to be considered one of the mechanisms of action concerning the severe adverse reactions experienced by some patients following fluoroquinolone therapy. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors

Ribonolactone

C5H8O5 (148.0372)

Ribonolactone, also known as D-ribono-1,4-lactone is a five-membered form of ribonolactone having D-configuration. It has a role as a metabolite. It is a ribonolactone and a butan-4-olide. It derives from a D-ribonic acid. Ribonolactone belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. Ribonolactone is a metabolite normally not detectable in human biofluids; however, it has been found in the urine of patients with neuroblastoma. Ribonolactone is a metabolite normally not detectable in human biofluids; however, it has been found in the urine of patients with neuroblastoma. (PMID 699273) [HMDB] D-Ribonolactone is sugar lactone and an inhibitor of β-galactosidase of Escherichia coli with a Ki of 26 mM[1].

3'-Hydroxyhexobarbital

C12H16N2O4 (252.111)

3-Hydroxyhexobarbital is only found in individuals that have used or taken Hexobarbital. 3-Hydroxyhexobarbital is a metabolite of Hexobarbital. 3-hydroxyhexobarbital belongs to the family of Barbituric Acid Derivatives. These are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.

Petunidin 3-glucoside

C22H23O12+ (479.1189)

Present in red wine. Petunidin 3-glucoside is found in many foods, some of which are common grape, gooseberry, highbush blueberry, and sweet cherry. Petunidin 3-glucoside is found in alcoholic beverages. Petunidin 3-glucoside is present in red wine.

(-)-Deoxypodophyllotoxin

C22H22O7 (398.1365)

D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D007155 - Immunologic Factors > D018796 - Immunoconjugates D007155 - Immunologic Factors > D007136 - Immunoglobulins D007155 - Immunologic Factors > D000906 - Antibodies D009676 - Noxae > D000922 - Immunotoxins

1,2-Dichloroethylene

C2H2Cl2 (95.9534)

2,3,4-Trihydroxybutanoic acid

C4H8O5 (136.0372)

5-hydroxylysine

C6H14N2O3 (162.1004)

N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide

C18H27NO3 (305.1991)

Abbott-195773

C42H59N3O10 (765.42)

6-(4-Chlorophenyl)imidazo[2,1-B][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime

C19H12Cl3N3OS (434.9767)

Cynisin

C20H26O7 (378.1678)

Dehydrodiisoeugenol

C20H22O4 (326.1518)

Himbacine

C22H35NO2 (345.2668)

Iodofiltic Acid

C22H35IO2 (458.1682)

Methyl red

C15H15N3O2 (269.1164)

D004396 - Coloring Agents

N-Acetyl-DL-phenylalanine

C11H13NO3 (207.0895)

C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent

Nocardicin A

C23H24N4O9 (500.1543)

Oleoyl coenzyme A

C39H68N7O17P3S (1031.3605)

THIODICARB

C10H18N4O4S3 (354.049)

Jervine

C27H39NO3 (425.293)

Jervine is a member of piperidines. Jervine is a natural product found in Veratrum stamineum, Veratrum grandiflorum, and other organisms with data available. Jervine is a steroidal alkaloid with molecular formula C27H39NO3 which is derived from the Veratrum plant genus. Similar to cyclopamine, which also occurs in the Veratrum genus, it is a teratogen implicated in birth defects when consumed by animals during a certain period of their gestation. D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents > D014704 - Veratrum Alkaloids Jervine (11-Ketocyclopamine) is a potent Hedgehog (Hh) inhibitor with an IC50 of 500-700 nM[1]. Jervine is a natural teratogenic sterodial alkaloid from rhizomes of Veratrum nigrum. Jervine has anti-inflammatory and antioxidant properties[2]. Jervine (11-Ketocyclopamine) is a potent Hedgehog (Hh) inhibitor with an IC50 of 500-700 nM[1]. Jervine is a natural teratogenic sterodial alkaloid from rhizomes of Veratrum nigrum. Jervine has anti-inflammatory and antioxidant properties[2].

Rhaponticin

C21H24O9 (420.142)

Trans-rhaponticin is a rhaponticin in which the double bond adopts a trans-configuration. It possesses a range of pharmacological activities including antitumour, antiinflammatory, antilipemic and neuroprotective activities. It has a role as an anti-inflammatory agent, a plant metabolite, a neuroprotective agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antineoplastic agent, an apoptosis inducer, an angiogenesis inhibitor, a hypoglycemic agent, an anti-allergic agent and an antilipemic drug. Rhapontin is a natural product found in Rheum compactum, Rheum hotaoense, and other organisms with data available. A rhaponticin in which the double bond adopts a trans-configuration. It possesses a range of pharmacological activities including antitumour, antiinflammatory, antilipemic and neuroprotective activities. Rhapontin (Rhaponiticin), a component of rhubarb (Rheum officinale Baill), induces apoptosis resulting in suppression of proliferation of human stomach cancer KATO III cells[1]. Rhapontin (Rhaponiticin), a component of rhubarb (Rheum officinale Baill), induces apoptosis resulting in suppression of proliferation of human stomach cancer KATO III cells[1].

3-Hydroxybenzoicacid

C7H6O3 (138.0317)

A monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. 3-Hydroxybenzoic acid is an endogenous metabolite. 3-Hydroxybenzoic acid is an endogenous metabolite.

Thujone

C10H16O (152.1201)

α-Thujone is a monoterpene isolated from Thuja occidentalis essential oil with potent anti-tumor activities. α-Thujone is a reversible modulator of the GABA type A receptor and the IC50 for α-Thujone is 21 μM in suppressing the GABA-induced currents. α-Thujone induces ROS accumulation-dependent cytotoxicity, also induces cell apoptosis and autophagy. α-Thujone has antinociceptive, insecticidal, and anthelmintic activity, and easily penetrates the blood-brain barrier[1][2][3]. α-Thujone is a monoterpene isolated from Thuja occidentalis essential oil with potent anti-tumor activities. α-Thujone is a reversible modulator of the GABA type A receptor and the IC50 for α-Thujone is 21 μM in suppressing the GABA-induced currents. α-Thujone induces ROS accumulation-dependent cytotoxicity, also induces cell apoptosis and autophagy. α-Thujone has antinociceptive, insecticidal, and anthelmintic activity, and easily penetrates the blood-brain barrier[1][2][3]. α-Thujone is a monoterpene isolated from Thuja occidentalis essential oil with potent anti-tumor activities. α-Thujone is a reversible modulator of the GABA type A receptor and the IC50 for α-Thujone is 21 μM in suppressing the GABA-induced currents. α-Thujone induces ROS accumulation-dependent cytotoxicity, also induces cell apoptosis and autophagy. α-Thujone has antinociceptive, insecticidal, and anthelmintic activity, and easily penetrates the blood-brain barrier[1][2][3].

Bilobol

C21H34O2 (318.2559)

Tetramethylscutellarein

C19H18O6 (342.1103)

Tetramethylscutellarein, also known as 4,5,6,7-tetramethoxyflavone or 5-methoxysalvigenin, belongs to the class of organic compounds known as 7-O-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, tetramethylscutellarein is considered to be a flavonoid lipid molecule. Tetramethylscutellarein is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, tetramethylscutellarein is found, on average, in the highest concentration within sweet oranges. Tetramethylscutellarein has also been detected, but not quantified, in herbs, spices, tea. This could make tetramethylscutellarein a potential biomarker for the consumption of these foods. Tetramethylscutellarein is isolated from Salvia officinalis (sage) leaves. 4,5,6,7-tetramethoxyflavone is a tetramethoxyflavone that is the tetra-O-methyl derivative of scutellarein. It has a role as an antimutagen and a plant metabolite. It is functionally related to a scutellarein. 4,5,6,7-Tetramethoxyflavone is a natural product found in Ageratina altissima, Chromolaena odorata, and other organisms with data available. See also: Tangerine peel (part of); Citrus aurantium fruit rind (part of). Isolated from Salvia officinalis (sage) leaves. Tetramethylscutellarein is found in tea, sweet orange, and herbs and spices. A tetramethoxyflavone that is the tetra-O-methyl derivative of scutellarein. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) is a bioactive component of Siam weed extract. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) exhibits anti-inflammatory activity through NF-κB pathway[1]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) modulats of bacterial agent resistance via efflux pump inhibition[2]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) can enhance blood coagulation[3]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) is a bioactive component of Siam weed extract. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) exhibits anti-inflammatory activity through NF-κB pathway[1]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) modulats of bacterial agent resistance via efflux pump inhibition[2]. Scutellarein tetramethyl ether (4',5,6,7-Tetramethoxyflavone) can enhance blood coagulation[3].

Oprea1_401356

C15H12O3 (240.0786)

7-hydroxyflavanone is a monohydroxyflavanone that is flavanone substituted by a hydroxy group at position 7. 7-Hydroxyflavanone is a natural product found in Dalbergia cochinchinensis, Berberis dictyota, and other organisms with data available.

nitrazepam

C15H11N3O3 (281.08)

A 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (Wests syndrome). D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CD - Benzodiazepine derivatives 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 D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators C78272 - Agent Affecting Nervous System > C28197 - Antianxiety Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants CONFIDENCE standard compound; INTERNAL_ID 1535

cetirizine

C21H25ClN2O3 (388.1554)

R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AE - Piperazine derivatives D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018926 - Anti-Allergic Agents Cetirizine is a medication used for the treatment of allergies, hay fever, angioedema, and hives. It is a second-generation H1-receptor antagonist antihistamine and works by blocking H1 histamine receptors. It is a major metabolite of hydroxyzine, and has the same basic side effects, including dry mouth.; A potent second-generation histamine H1 antagonist that is effective in the treatment of allergic rhinitis, chronic urticaria, and pollen-induced asthma. Unlike many traditional antihistamines, it does not cause drowsiness or anticholinergic side effects.; Cetirizine hydrochloride is a medication used for the treatment of allergies, hay fever, angioedema, and hives. It is a second-generation H1-receptor antagonist antihistamine and works by blocking H1 histamine receptors. It is a major metabolite of hydroxyzine, and has the same basic side effects, including dry mouth. [HMDB] CONFIDENCE standard compound; INTERNAL_ID 535; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4258; ORIGINAL_PRECURSOR_SCAN_NO 4255 CONFIDENCE standard compound; INTERNAL_ID 535; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4282; ORIGINAL_PRECURSOR_SCAN_NO 4280 CONFIDENCE standard compound; INTERNAL_ID 535; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4227; ORIGINAL_PRECURSOR_SCAN_NO 4225 CONFIDENCE standard compound; INTERNAL_ID 535; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4253; ORIGINAL_PRECURSOR_SCAN_NO 4251 CONFIDENCE standard compound; INTERNAL_ID 535; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4259; ORIGINAL_PRECURSOR_SCAN_NO 4258 CONFIDENCE standard compound; INTERNAL_ID 535; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4253; ORIGINAL_PRECURSOR_SCAN_NO 4250 CONFIDENCE standard compound; INTERNAL_ID 535; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8478; ORIGINAL_PRECURSOR_SCAN_NO 8477 CONFIDENCE standard compound; INTERNAL_ID 535; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8516; ORIGINAL_PRECURSOR_SCAN_NO 8514 CONFIDENCE standard compound; INTERNAL_ID 535; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8525; ORIGINAL_PRECURSOR_SCAN_NO 8524 CONFIDENCE standard compound; INTERNAL_ID 535; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8560; ORIGINAL_PRECURSOR_SCAN_NO 8559 CONFIDENCE standard compound; INTERNAL_ID 535; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8566; ORIGINAL_PRECURSOR_SCAN_NO 8564 CONFIDENCE standard compound; INTERNAL_ID 535; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8574; ORIGINAL_PRECURSOR_SCAN_NO 8573 CONFIDENCE standard compound; INTERNAL_ID 2124 CONFIDENCE standard compound; INTERNAL_ID 8582 CONFIDENCE standard compound; INTERNAL_ID 4110 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2772 Cetirizine, a second-generation antihistamine and the carboxylated metabolite of hydroxyzine, is a specific, orally active and long-acting histamine H1-receptor antagonist. Cetirizine marks antiallergic properties and inhibits eosinophil chemotaxis during the allergic response[1][2][3]. Levocetirizine ((R)-Cetirizine) is a third-generation peripheral H1-receptor antagonist. Levocetirizine is an antihistaminic agent which is the R-enantiomer of Cetirizine. Levocetirizine has a higher affinity for the histamine H1-receptor than (S)-Cetirizine and can effectively treat allergic rhinitis and chronic idiopathic urticaria[1].

fenthion

C10H15O3PS2 (278.02)

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

Phosmet

C11H12NO4PS2 (316.9945)

D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 3101

oxamniquine

C14H21N3O3 (279.1583)

P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02B - Antitrematodals > P02BA - Quinoline derivatives and related substances D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent [Raw Data] CB143_Oxamniquine_pos_50eV_CB000053.txt [Raw Data] CB143_Oxamniquine_pos_40eV_CB000053.txt [Raw Data] CB143_Oxamniquine_pos_30eV_CB000053.txt [Raw Data] CB143_Oxamniquine_pos_20eV_CB000053.txt [Raw Data] CB143_Oxamniquine_pos_10eV_CB000053.txt

4-Methylumbelliferylglucuronide

C16H16O9 (352.0794)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes relative retention time with respect to 9-anthracene Carboxylic Acid is 0.488 Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 2121; CONFIDENCE confident structure

oxaprozin

C18H15NO3 (293.1052)

M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase 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 D004791 - Enzyme Inhibitors Oxaprozin is an orally active and potent COX inhibitor, with IC50 values of 2.2 μM for human platelet COX-1 and and 36 μM for IL-1-stimulated human synovial cell COX-2, respectively. Oxaprozin also inhibits the activation of NF-κB. Oxaprozin induces cell apoptosis. Oxaprozin shows anti-inflammatory activity. Oxaprozin-mediated inhibition of the Akt/IKK/NF-κB pathway contributes to its anti-inflammatory properties[1][2].

TETRAMISOLE

C11H12N2S (204.0721)

C308 - Immunotherapeutic Agent > C210 - Immunoadjuvant > C2141 - Chemo Immunostimulant Adjuvant C2140 - Adjuvant

methazolamide

C5H8N4O3S2 (236.0038)

S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EC - Carbonic anhydrase inhibitors D004791 - Enzyme Inhibitors > D002257 - Carbonic Anhydrase Inhibitors C471 - Enzyme Inhibitor > C29577 - Carbonic Anhydrase Inhibitor D002317 - Cardiovascular Agents > D045283 - Natriuretic Agents C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic D045283 - Natriuretic Agents > D004232 - Diuretics

FLUOCINONIDE

C26H32F2O7 (494.2116)

C - Cardiovascular system > C05 - Vasoprotectives > C05A - Agents for treatment of hemorrhoids and anal fissures for topical use > C05AA - Corticosteroids D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07A - Corticosteroids, plain > D07AC - Corticosteroids, potent (group iii) D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents D018926 - Anti-Allergic Agents

felbamate

C11H14N2O4 (238.0954)

D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics Felbamate (W-554) is a potent nonsedative anticonvulsant whose clinical effect may be related to the inhibition of N-methyl-D-aspartate (NMDA).

prilocaine

C13H20N2O (220.1576)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local > N01BB - Amides D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent

L-Cysteinesulfinic acid

C3H7NO4S (153.0096)

L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1]. L-Cysteinesulfinic acid is a potent agonist at several rat metabotropic glutamate receptors (mGluRs) with pEC50s of 3.92, 4.6, 3.9, 2.7, 4.0, and 3.94 for mGluR1, mGluR5, mGluR2, mGluR4, mGluR6, and mGluR8, respectively[1].

L-Methionine sulfoximine

C5H12N2O3S (180.0569)

A methionine sulfoximine in which the amino group has S-stereochemistry.

Isopyridoxal

C8H9NO3 (167.0582)

A pyridinecarbaldehyde that is pyridine-5-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 4 respectively.

Sabinene

C10H16 (136.1252)

Sabinene is a thujene that is a bicyclic monoterpene isolated from the essential oils of various plant species. It has a role as a plant metabolite. Black pepper allergenic extract is used in allergenic testing. Laurus nobilis allergenic extract is used in allergenic testing. Nutmeg allergenic extract is used in allergenic testing. Sabinene is a natural product found in Teucrium montanum, Xylopia aromatica, and other organisms with data available. Carrot Seed Oil is the oil extracted from the seeds of Daucus carota. Carrot seed oil is primarily used in skin treatment preparations. A thujene that is a bicyclic monoterpene isolated from the essential oils of various plant species. 4(10)-thujene, also known as sabinen or 1-isopropyl-4-methylenebicyclo[3.1.0]hexane, 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. 4(10)-thujene is a citrus, pepper, and pine tasting compound and can be found in a number of food items such as sweet orange, green bell pepper, pot marjoram, and parsley, which makes 4(10)-thujene a potential biomarker for the consumption of these food products. Sabinene is an naturally occurring bicyclic monoterpene which can be used as flavorings, perfume additives, fine chemicals, and advanced biofuels. Sabinene is also an orally active compound to attenuates skeletal muscle atrophy and regulates ROS-mediated MAPK/MuRF-1 pathways[1][2]. Sabinene is an naturally occurring bicyclic monoterpene which can be used as flavorings, perfume additives, fine chemicals, and advanced biofuels. Sabinene is also an orally active compound to attenuates skeletal muscle atrophy and regulates ROS-mediated MAPK/MuRF-1 pathways[1][2].

EXP 3174

C22H21ClN6O2 (436.1414)

A biphenylyltetrazole that is losartan with the hydroxymethyl group at position 5 on the imidazole ring replaced with a carboxylic acid. D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents Losartan Carboxylic Acid (E-3174), an active carboxylic acid metabolite of Losartan, is an angiotensin II receptor type 1 (AT1) antagonist. The Ki values are 0.97, 0.57, 0.67 nM for rat AT1B/AT1A and human AT1, respectively. Losartan Carboxylic Acid blocks the angiotensin II-induced responses in vascular smoothmuscle cells (VSMC). Losartan Carboxylic Acid elevates plasma renin activities and reduces mean arterial pressure[1][2][3][4].

pimelic acid

C7H12O4 (160.0736)

An alpha,omega-dicarboxylic acid that is pentane with two carboxylic acid groups at positions C-1 and C-5. Pimelic acid is the organic compound and its derivatives are involved in the biosynthesis of the amino acid called lysine. Pimelic acid is the organic compound and its derivatives are involved in the biosynthesis of the amino acid called lysine.

7-Methylguanine

C6H7N5O (165.0651)

2,8-Quinolinediol

C9H7NO2 (161.0477)

4-Methylumbelliferyl acetate

C12H10O4 (218.0579)

An acetate ester consiting of umbelliferone carrying a 7-O-acetyl group.

ISOBUTYLAMINE

C4H11N (73.0891)

N-METHYLANILINE

C7H9N (107.0735)

2,4-DIBROMOPHENOL

C6H4Br2O (249.8629)

A bromophenol that is phenol in which the hydrogens at positions 2 and 4 have been replaced by bromines.

Melezitose

C18H32O16 (504.169)

Origin: Plant; Formula(Parent): C18H32O16; Bottle Name:D-(+)-Melezitose monohydrate / D-(+)-Melezitose hydrate; PRIME Parent Name:D-Melezitose; PRIME in-house No.:?V0068 S0210, Polysaccharides (?V0068: D-Melezitose, ?S0210: D-Melezitose) D-(+)-Melezitose can be used to identify clinical isolates of indole-positive and indole-negative Klebsiella spp.

N-Acetylhistamine

C7H11N3O (153.0902)

A member of the class of acetamides that is acetamide comprising histamine having an acetyl group attached to the side-chain amino function. N-Acetylhistamine is a histamine metabolite. N-acetylhistamine can be used as a potential biomarker of histidine metabolism for anaphylactoid reactions. N-Acetylhistamine is a histamine metabolite. N-acetylhistamine can be used as a potential biomarker of histidine metabolism for anaphylactoid reactions.

phentermine

C10H15N (149.1204)

A - Alimentary tract and metabolism > A08 - Antiobesity preparations, excl. diet products > A08A - Antiobesity preparations, excl. diet products > A08AA - Centrally acting antiobesity products D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013566 - Sympathomimetics D002491 - Central Nervous System Agents > D000697 - Central Nervous System Stimulants D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents D019440 - Anti-Obesity Agents > D001067 - Appetite Depressants C78272 - Agent Affecting Nervous System > C29728 - Anorexiant CONFIDENCE Reference Standard (Level 1); HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu); Flow Injection CONFIDENCE Reference Standard (Level 1); HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

(2-Aminoethyl)phosphonic acid

C2H8NO3P (125.0242)

A phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 2-aminoethyl group. (2-Aminoethyl)phosphonic acid is an endogenous metabolite.

L-2,3-Diaminopropionic acid

C3H8N2O2 (104.0586)

COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

4-Methylvaleric acid

C6H12O2 (116.0837)

CONFIDENCE standard compound; INTERNAL_ID 154 4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].

phenindione

C15H10O2 (222.0681)

B - Blood and blood forming organs > B01 - Antithrombotic agents > B01A - Antithrombotic agents > B01AA - Vitamin k antagonists C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent D006401 - Hematologic Agents > D000925 - Anticoagulants

Licarbazepine

C15H14N2O2 (254.1055)

C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent

pindolol

C14H20N2O2 (248.1525)

C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AA - Beta blocking agents, non-selective C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Pindolol (LB-46) is a nonselective β-blocker with partial beta-adrenergic receptor agonist activity, also functions as a 5-HT1A receptor weak partial antagonist (Ki=33nM).

fenoprofen

C15H14O3 (242.0943)

M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase 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 D004791 - Enzyme Inhibitors

meclofenoxate

C12H16ClNO3 (257.0819)

N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D002491 - Central Nervous System Agents > D018697 - Nootropic Agents D020011 - Protective Agents

CHLORDIMEFORM

C10H13ClN2 (196.0767)

CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5932; ORIGINAL_PRECURSOR_SCAN_NO 5931 D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5943; ORIGINAL_PRECURSOR_SCAN_NO 5942 CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5951; ORIGINAL_PRECURSOR_SCAN_NO 5949 CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5951; ORIGINAL_PRECURSOR_SCAN_NO 5949 CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5958; ORIGINAL_PRECURSOR_SCAN_NO 5956 CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5950; ORIGINAL_PRECURSOR_SCAN_NO 5948

Sphinganine 1-phosphate

C18H40NO5P (381.2644)

A sphingoid 1-phosphate that is the monophosphorylated derivative of sphinganine.

N-Acetyl-D-tryptophan

C13H14N2O3 (246.1004)

D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors

CDP-ethanolamine

C11H20N4O11P2 (446.0604)

A phosphoethanolamine consisting of ethanolamine having a cytidine 5-diphosphate moiety attached to the oxygen.

N-Acetyl-DL-tryptophan

C13H14N2O3 (246.1004)

D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors Ac-DL-Trp-OH is an endogenous metabolite. Ac-DL-Trp-OH is an endogenous metabolite.

Isohexoate

C6H12O2 (116.0837)

4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].

Rhapontin

C21H24O9 (420.142)

Rhapontin is a member of the class of compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Rhapontin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Rhapontin can be found in garden rhubarb, which makes rhapontin a potential biomarker for the consumption of this food product. Rhapontin has beneficial effects on diabetic mice, and in vitro results suggest it may be relevant to Alzheimers disease with an action on beta amyloid . Rhapontin (Rhaponiticin), a component of rhubarb (Rheum officinale Baill), induces apoptosis resulting in suppression of proliferation of human stomach cancer KATO III cells[1]. Rhapontin (Rhaponiticin), a component of rhubarb (Rheum officinale Baill), induces apoptosis resulting in suppression of proliferation of human stomach cancer KATO III cells[1].

FA 7:3;O6

C7H8O8 (220.0219)

Leukotriene F4

C28H44N2O8S (568.2818)

A leukotriene composed of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid having (5S)-hydroxy and (6R)-(L-gamma-glutamyl-L-cystein-S-yl) substituents.

CoA 5:1

C26H42N7O17P3S (849.1571)

Dephospho-CoA

C21H35N7O13P2S (687.1489)

CoA 14:0

C35H62N7O17P3S (977.3136)

CAR 3:0

C10H19NO4 (217.1314)

D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D020011 - Protective Agents > D002316 - Cardiotonic Agents D000893 - Anti-Inflammatory Agents D002317 - Cardiovascular Agents D018501 - Antirheumatic Agents

Zymostenol

C27H46O (386.3548)

Geranyl diphosphate

C10H20O7P2 (314.0684)

The diphosphate of the polyprenol compound geraniol.

pyrethrin II

C22H28O5 (372.1937)

D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins

Aureusidin

C15H10O6 (286.0477)

Aureusidin is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 4, 6, 3 and 4 respectively. It has a role as a plant metabolite. It is functionally related to an aurone. It is a conjugate acid of an aureusidin-6-olate. Aureusidin is a natural product found in Eleocharis dulcis, Eleocharis pallens, and other organisms with data available. A hydroxyaurone that is aurone substituted by hydroxy groups at positions 4, 6, 3 and 4 respectively. Aureusidin is an aurone with high antioxidant and lipoxygenase inhibitory activity. Aureusidin also shows anti-inflammatory effects[1]. Aureusidin is an aurone with high antioxidant and lipoxygenase inhibitory activity. Aureusidin also shows anti-inflammatory effects[1]. Aureusidin is an aurone with high antioxidant and lipoxygenase inhibitory activity. Aureusidin also shows anti-inflammatory effects[1].

ANISOLE

C7H8O (108.0575)

A monomethoxybenzene that is benzene substituted by a methoxy group.

DL-Lysine

C6H14N2O2 (146.1055)

DL-Lysine is a racemic mixture of the D-Lysine and L-Lysine. Lysine is an α-amino acid that is used in the biosynthesis of proteins[1].

Sitafloxacin

C19H18ClF2N3O3 (409.1005)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01M - Quinolone antibacterials > J01MA - Fluoroquinolones D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059005 - Topoisomerase II Inhibitors D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic D004791 - Enzyme Inhibitors

IPRODIONE

C13H13Cl2N3O3 (329.0334)

D016573 - Agrochemicals D010575 - Pesticides

Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate

C14H16N2O2 (244.1212)

Methyltrienolone

C19H24O2 (284.1776)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone

N-n-Butyl-N-methyl-11-(3,17beta-dihydroxyestra-1,3,5(10)-trien-7alpha-yl)undecanamide

C34H55NO3 (525.4182)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones

2,4,6-tribromophenol

C6H3Br3O (327.7734)

A bromophenol that is phenol in which the hydrogens at positions 2, 4 and 6 have been replaced by bromines. It is commonly used as a fungicide and in the preparation of flame retardants.

2,4-Diaminotoluene

C7H10N2 (122.0844)

An aminotoluene that is para-toluidine with an additional amino group at position 2. D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens

COUMAPHOS

C14H16ClO5PS (362.0145)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

Masoprocol

C18H22O4 (302.1518)

D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1322 - Lipooxygenase Inhibitor D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D000893 - Anti-Inflammatory Agents Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3].

2-Naphthoic acid

C11H8O2 (172.0524)

A naphthoic acid that is naphthalene carrying a carboxy group at position 2.

Flucloxacillin

C19H17ClFN3O5S (453.0561)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01C - Beta-lactam antibacterials, penicillins > J01CF - Beta-lactamase resistant penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D010406 - Penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

Difloxacin

C21H19F2N3O3 (399.1394)

A quinolone that is pefloxacin in which the ethyl group at position 1 of the quinolone has been replaced by a p-fluorophenyl group. A broad-spectrum antibiotic effective against both Gram-positive and Gram-negative bacteria, it is used (usually as the monohydrochloride salt) for the treatment of bacterial infections in dogs. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D024841 - Fluoroquinolones C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic

Levonordefrin

C9H13NO3 (183.0895)

C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents Same as: D02388 Levonordefrin, a common alternative to levoepinephrine as a vasoconstrictor in dental local anesthetic preparations, is usually used in fivefold higher concentrations. Levonordefrin is generally considered equivalent to epinephrine[1].

Liquidambar styraciflua

C76H52O46 (1700.173)

LS-684

C6H12O2 (116.0837)

AI3-20480

C30H62O (438.48)

Devoton

C3H6O2 (74.0368)

CHEBI:17118

C6H12O6 (180.0634)

terthiophene

C12H8S3 (247.9788)

D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D010575 - Pesticides > D007306 - Insecticides D003879 - Dermatologic Agents D016573 - Agrochemicals 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene. 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene.

Anizol

C7H8O (108.0575)

Mipax

C10H10O4 (194.0579)

P - Antiparasitic products, insecticides and repellents > P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents > P03B - Insecticides and repellents D010575 - Pesticides > D007302 - Insect Repellents D020011 - Protective Agents D016573 - Agrochemicals D005404 - Fixatives

Nonox A

C16H13N (219.1048)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes D009676 - Noxae > D002273 - Carcinogens

NaPst

C9H12 (120.0939)

Actinex

C18H22O4 (302.1518)

D018501 - Antirheumatic Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D016861 - Cyclooxygenase Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1322 - Lipooxygenase Inhibitor D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant D000893 - Anti-Inflammatory Agents Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3]. Masoprocol (meso-Nordihydroguaiaretic acid) is a potent and orally active lipoxygenase inhibitor. Masoprocol shows antihyperglycemic activity. Masoprocol decreases the glucose concentration and hepatic triglyceride in vivo. Masoprocol has the potential for the research of type II diabetes[1][2][3].

Valamine

C4H11N (73.0891)

Balchanin

C15H20O3 (248.1412)

Santamarin is a sesquiterpene lactone of the eudesmanolide group. Santamarine is a natural product found in Centaurea uniflora, Eupatorium capillifolium, and other organisms with data available.

Chamazulen

C14H16 (184.1252)

c0241

C8H10O (122.0732)

Butylphen

C10H14O (150.1045)

m-Hba

C7H6O3 (138.0317)

3-Hydroxybenzoic acid is an endogenous metabolite. 3-Hydroxybenzoic acid is an endogenous metabolite.

DL-Alanine

C3H7NO2 (89.0477)

Constituent of Eucalyptus globulus (Tasmanian blue gum) Constituent of some red wines. Acetylvitisin A is found in alcoholic beverages. Constituent of Eriobotrya japonica (loquat). (R)-Naringenin 8-C-(2-rhamnosylglucoside) is found in fruits. 1,2-anhydrido-4,5-dihydroniveusin a is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,2-anhydrido-4,5-dihydroniveusin a can be found in sunflower, which makes 1,2-anhydrido-4,5-dihydroniveusin a a potential biomarker for the consumption of this food product. DL-alanine, an amino acid, is the racemic compound of L- and D-alanine. DL-alanine is employed both as a reducing and a capping agent, used with silver nitrate aqueous solutions for the production of nanoparticles. DL-alanine can be used for the research of transition metals chelation, such as Cu(II), Zn(II), Cd(11). DL-alanine, a sweetener, is classed together with glycine, and sodium saccharin. DL-alanine plays a key role in the glucose-alanine cycle between tissues and liver[1][2][3][4][5][6].

Valencene

C15H24 (204.1878)

(+)-valencene is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aS,5R- diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin. Valencene is a natural product found in Xylopia sericea, Helichrysum odoratissimum, and other organisms with data available. Constituent of orange oil. Valencene is found in many foods, some of which are citrus, common oregano, rosemary, and sweet orange. Valencene is a sesquiterpene isolated from Cyperus rotundus, possesses antiallergic, antimelanogenesis, anti-infammatory, and antioxidant activitivies. Valencene inhibits the exaggerated expression of Th2 chemokines and proinflammatory chemokines through blockade of the NF-κB pathway. Valencene is used to flavor foods and drinks[1][2][3].

Benzonitrile

C7H5N (103.0422)

Flavouring compound [Flavornet]

Delphinidin 3-glucoside

C21H21O12+ (465.1033)

Delphinidin 3-glucoside is found in adzuki bean. Delphinidin 3-glucoside is isolated from grapes and many other plant species Delphinidin 3-glucoside is present in red wine. Delphinidin 3-glucoside is isolated from grapes and many other plant spp. It is found in red wine, redcurrant, summer grape, strawberry, and green bean.

Blasticidin S

C17H26N8O5 (422.2026)

D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents A blasticidin that is an antibiotic obtained from Streptomyces griseochromogene. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D004791 - Enzyme Inhibitors

(+)-Himbacine

C22H35NO2 (345.2668)

D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010276 - Parasympatholytics

CID 10079877

C60H86O19 (1110.5763)

D050258 - Mitosis Modulators > D050256 - Antimitotic Agents > D050257 - Tubulin Modulators D000970 - Antineoplastic Agents > D050256 - Antimitotic Agents

C-1027 Chromophore

C43H42ClN3O13 (843.2406)

1-methyl-3-[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]thiourea

C8H12N4OS2 (244.0453)

Terthiophene

C12H8S3 (247.9788)

2,2:5,2-terthiophene is a terthiophene. 2,2:5,2-Terthiophene is a natural product found in Schoenia cassiniana, Lawrencella rosea, and other organisms with data available. D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D010575 - Pesticides > D007306 - Insecticides D003879 - Dermatologic Agents D016573 - Agrochemicals 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene. 2,2':5',2''-Terthiophene (α-Terthiophene) is an oligomer of the heterocycle thiophene. 2,2':5',2''-Terthiophene has been employed as building block for the organic semi-conductor polythiophene.

cellotetrose

C24H42O21 (666.2218)

Cellotetraose is a glucotetrose comprised of four D-glucose residues connected by beta(1->4) linkages.

METHYL ACETATE

C3H6O2 (74.0368)

SULFANILIC ACID

C6H7NO3S (173.0147)

An aminobenzenesulfonic acid that is aniline sulfonated at the para-position.

MALAOXON

C10H19O7PS (314.0589)

D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

benzthiazide

C15H14ClN3O4S3 (430.9835)

C78275 - Agent Affecting Blood or Body Fluid > C448 - Diuretic > C49185 - Thiazide Diuretic

METAXALONE

C12H15NO3 (221.1052)

D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant D000890 - Anti-Infective Agents > D023303 - Oxazolidinones

sulfinpyrazone

C23H20N2O3S (404.1195)

M - Musculo-skeletal system > M04 - Antigout preparations > M04A - Antigout preparations > M04AB - Preparations increasing uric acid excretion D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents C26170 - Protective Agent > C921 - Uricosuric Agent

CYCLOHEXANECARBOXYLIC ACID

C7H12O2 (128.0837)

Cyclohexanecarboxylic acid is a Valproate structural analogue with anticonvulsant action[1].

1-Propanethiol

C3H8S (76.0347)

glutethimide

C13H15NO2 (217.1103)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CE - Piperidinedione derivatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic

4-METHYLPENTANOIC ACID

C6H12O2 (116.0837)

4-Methylpentanoic acid (Isocaproic Acid) is a Short chain fatty acid (SCFA)[1].

N-Nitrosopyrrolidine

C4H8N2O (100.0637)

hydroxyprogesterone caproate

C27H40O4 (428.2926)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D011372 - Progestins C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone

1,2-dichloroethylene

C2H2Cl2 (95.9534)

4-Chlorobenzoic acid

C7H5ClO2 (155.9978)

A monochlorobenzoic acid carrying a chloro substituent at position 4.

DL-Tryptophan

C11H12N2O2 (204.0899)

DL-Tryptophan is an endogenous metabolite.

1,2,4-trichlorobenzene

C6H3Cl3 (179.93)

Diethyl sulfide

C4H10S (90.0503)

Diethyl phosphate

C4H11O4P (154.0395)

A dialkyl phosphate having ethyl as the alkyl group. Diethylphosphate (DEP) is product of metabolism and of environmental degradation of a commonly used insecticide Chlorpyrifos.

N-Nitrosodipropylamine

C6H14N2O (130.1106)

D009676 - Noxae > D002273 - Carcinogens

N-Nitrosodibutylamine

C8H18N2O (158.1419)

D009676 - Noxae > D002273 - Carcinogens

chlorohydroquinone

C6H5ClO2 (143.9978)

A benzenediol that consists of hydroquinone bearing a single chloro substituent.

NITROETHANE

C2H5NO2 (75.032)

apraclonidine

C9H10Cl2N4 (244.0282)

S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EA - Sympathomimetics in glaucoma therapy C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists

Bekanamycin

C18H37N5O10 (483.254)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01G - Aminoglycoside antibacterials C784 - Protein Synthesis Inhibitor > C2363 - Aminoglycoside Antibiotic D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic Bekanamycin (Kanamycin B) is an aminoglycoside antibiotic produced by Streptomyces kanamyceticus, against an array of Gram-positive and Gram-negative bacterial strain[1][2].

PERAZINE

C20H25N3S (339.1769)

N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics > N05AB - Phenothiazines with piperazine structure D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants C78272 - Agent Affecting Nervous System > C66883 - Dopamine Antagonist

Vinyl ether

C4H6O (70.0419)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N01 - Anesthetics > N01A - Anesthetics, general > N01AA - Ethers

SELENIC ACID

H2O4Se (145.9118)

D020011 - Protective Agents > D000975 - Antioxidants D018977 - Micronutrients > D014131 - Trace Elements

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

C6H12O6 (180.0634)

4-NITROBENZOIC ACID

C7H5NO4 (167.0219)

4-Chlorocatechol

C6H5ClO2 (143.9978)

A chlorocatechol that is catechol substituted by a chloro group at position 4.

M-toluic Acid

C8H8O2 (136.0524)

A methylbenzoic acid carrying a methyl substituent at position 3.

Tetrachlorohydroquinone

C6H2Cl4O2 (245.8809)

Afugan

C14H20N3O5PS (373.0861)

Edrophonium

C10H16NO+ (166.1232)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D020011 - Protective Agents > D000931 - Antidotes V - Various > V04 - Diagnostic agents D004791 - Enzyme Inhibitors

Triphosphoric acid

H5O10P3 (257.9096)

L-Threonic acid

C4H8O5 (136.0372)

The L-enantiomer of threonic acid.

Triamcinolone hexacetonide

C30H41FO7 (532.2836)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid D000893 - Anti-Inflammatory Agents

Precocene II

C13H16O3 (220.1099)

D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals Precocene II is the insect antijuvenile hormone[1].

Taurocyamine

C3H9N3O3S (167.0365)

Methyl β-D-galactopyranoside

C7H14O6 (194.079)

Methyl β-D-Galactopyranoside is an endogenous metabolite.

L-Homophenylalanine

C10H13NO2 (179.0946)

A non-proteinogenic L-alpha-amino acid that is an analogue of L-phenylalanine having a 2-phenylethyl rather than a benzyl side-chain.

2-hydroxy-3-oxopropanoic acid

C3H4O4 (104.011)

Adenosine-3-5-diphosphate

C10H15N5O10P2 (427.0294)

2-Deoxyguanosine-5-diphosphate

C10H15N5O10P2 (427.0294)

COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

4-imidazolone

C3H4N2O (84.0324)

Inositol 1,3,4-trisphosphate

C6H15O15P3 (419.9624)

Fentrazamide

C16H20ClN5O2 (349.1305)

H-Phg-OH

C8H9NO2 (151.0633)

myristoyl-CoA

C35H62N7O17P3S (977.3136)

A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of myristic acid.

D-Arabinono-1,4-lactone

C5H8O5 (148.0372)

N(6)-Methyllysine

C7H16N2O2 (160.1212)

A lysine derivative that is lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group.

2-methylcrotonoyl-CoA

C26H42N7O17P3S (849.1571)

2,3-Cyclic GMP

C10H12N5O7P (345.0474)

A 2,3-cyclic purine nucleotide in which guanosine is used as the parent nucleoside.

1,2,6-Trigalloylglucose

C27H24O18 (636.0963)

1D-myo-Inositol 3,4,5,6-tetrakisphosphate

C6H16O18P4 (499.9287)

A myo-inositol tetrakisphosphate having the four phosphate groups placed at the 3-, 4-, 5- and 6-positions.

imetit

C6H10N4S (170.0626)

D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D017442 - Histamine Agonists

Glu-Glu

C10H16N2O7 (276.0957)

A dipeptide composed of two L-glutamic acid units joined by a peptide linkage.

2-amino-3-oxobutanoic acid

C4H7NO3 (117.0426)

An alpha-amino acid that is acetoacetic acid which is substituted by an amino group at position 2.

uroporphyrin III

C40H38N4O16 (830.2283)

Dihydrocortisol

C21H32O5 (364.225)

5β-Dihydrocortisol, a metabolite of Cortisol, is a potential mineralocorticoid. 5β-Dihydrocortisol can potentiate glucocorticoid activity in raising the intraocular pressure. 5β-Dihydrocortisol causes breast cancer cell apoptosis[1][2][3][4][5].

Uroporphyrinogen I

C40H44N4O16 (836.2752)

4-Hydroxy-2-oxoglutaric acid

C5H6O6 (162.0164)

An oxo dicarboxylic acid comprising glutaric acid having oxo- and hydroxy substituents at the 2- and 4-positions respectively.

2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid

C7H8O8 (220.0219)

2-Methylhistamine

C6H11N3 (125.0953)

An aralkylamino compound that is histamine bearing a methyl substituent at the 2 position on the ring.

Homoglutathione

C11H19N3O6S (321.0995)

3O-acetylplatycodin D

C59H94O29 (1266.588)

A natural product found in Platycodon grandiflorum.

Myo-inositol 1,3,4,6-tetrakisphosphate

C6H16O18P4 (499.9287)

A myo-inositol tetrakisphosphate having the phosphate groups placed at the 1-, 3-, 4- and 6-positions.

D-Ribitol-5-phosphate

C5H13O8P (232.0348)

Azactam

C13H17N5O8S2 (435.0519)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic

N2-(Carboxyethyl)-L-arginine

C9H18N4O4 (246.1328)

(+)-galbacin

C20H20O5 (340.1311)

Floxacillin

C19H17ClFN3O5S (453.0561)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01C - Beta-lactam antibacterials, penicillins > J01CF - Beta-lactamase resistant penicillins A penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side-chain. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D010406 - Penicillins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams C254 - Anti-Infective Agent > C258 - Antibiotic > C260 - Beta-Lactam Antibiotic Same as: D04196

Butyl acetate

C6H12O2 (116.0837)

The acetate ester of butanol.

Isopropylbenzene

C9H12 (120.0939)

2,6-DNT

C7H6N2O4 (182.0328)

N-Nitrosonornicotine

C9H11N3O (177.0902)

D009676 - Noxae > D002273 - Carcinogens

8,9-EET

C20H32O3 (320.2351)

An EET obtained by formal epoxidation of the 8,9-double bond of arachidonic acid. D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents

Tuberculostearic acid

C19H38O2 (298.2872)

A methyl-branched fatty acid, the structure of which is that of stearic acid carrying a methyl group at C-10.

Petunidin 3-glucoside

C22H23O12+ (479.1189)

An anthocyanin cation that is petunidin substituted at position 3 by a beta-D-glucosyl residue

5-Fluorouridine monophosphate

C9H12FN2O9P (342.0264)

Methidathion

C6H11N2O4PS3 (301.9619)

C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

Pyrimethanil

C12H13N3 (199.1109)

COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

N-PHENYL-1-NAPHTHYLAMINE

C16H13N (219.1048)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents D004396 - Coloring Agents > D005456 - Fluorescent Dyes D009676 - Noxae > D002273 - Carcinogens

Chlorphenamidine

C10H13ClN2 (196.0767)

D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

DINOSEB

C10H12N2O5 (240.0746)

D010575 - Pesticides > D005659 - Fungicides, Industrial > D004140 - Dinitrophenols D010575 - Pesticides > D007306 - Insecticides D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

FLUAZIFOP-BUTYL

C19H20F3NO4 (383.1344)

D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

dinitrobenzene

C6H4N2O4 (168.0171)

2,4-DCA

C6H5Cl2N (160.9799)

4-tert-Butylphenol

C10H14O (150.1045)

propazine

C9H16ClN5 (229.1094)

D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

Fenoprop

C9H7Cl3O3 (267.9461)

2,4-DDE

C14H8Cl4 (315.938)

Cartap

C7H15N3O2S2 (237.0606)

myrtillin

C21H21O12+ (465.1033)