Subcellular Location: ruffle membrane

Isobutylshikonin

C20H22O6 (358.1416)

Isobutylshikonin is a hydroxy-1,4-naphthoquinone. Isobutyrylshikonin is a natural product found in Lithospermum erythrorhizon with data available. Isobutylshikonin is a kind of shikonin pigments from hairy root culture of Lithospermum canescens[1].

Senkyunolide

C12H16O2 (192.115)

Senkyunolide is a member of 2-benzofurans. Senkyunolide A is a natural product found in Ligusticum striatum, Angelica sinensis, and other organisms with data available. See also: Celery (part of); Scutellaria baicalensis Root (part of); Angelica acutiloba Root (part of) ... View More ... Senkyunolide A, isolated from Ligusticum chuanxiong Hort, has cytoprotective and antiproliferative activities. Anti-tumor activity[1][2]. Senkyunolide A, isolated from Ligusticum chuanxiong Hort, has cytoprotective and antiproliferative activities. Anti-tumor activity[1][2].

Bergapten

C12H8O4 (216.0423)

Bergapten, also known as O-methylbergaptol or heraclin, belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group. Bergapten is found, on average, in the highest concentration within a few different foods, such as anises, figs, and parsnips and in a lower concentration in carrots, fennels, and celery stalks. Bergapten has also been detected, but not quantified, in several different foods, such as coconuts, pepper (c. frutescens), corianders, sesbania flowers, and cardamoms. This could make bergapten a potential biomarker for the consumption of these foods. It is also found in rose hip, sweet marjoram, greenthread tea, and tartary buckwheat. Bergapten is a potentially toxic compound. Bergapten is a major constituent of bergamot oil (Citrus bergamia). Present in celery, especially the outer leaves, and other common grocery vegetables. Implicated in photodermatitis among grocery workers. Bergapten was under investigation in clinical trial NCT00533195 "Comparison of UVA1 Phototherapy Versus Photochemotherapy for Patients With Severe Generalized Atopic Dermatitis". Grayish-white microcrystalline powder or yellow fluffy solid. (NTP, 1992) 5-methoxypsoralen is a 5-methoxyfurocoumarin that is psoralen substituted by a methoxy group at position 5. It has a role as a hepatoprotective agent and a plant metabolite. It is a member of psoralens, a 5-methoxyfurocoumarin and an organic heterotricyclic compound. It is functionally related to a psoralen. Bergapten is under investigation in clinical trial NCT00533195 (Comparison of UVA1 Phototherapy Versus Photochemotherapy for Patients With Severe Generalized Atopic Dermatitis). Bergapten is a natural product found in Ficus auriculata, Ficus virens, and other organisms with data available. A linear furanocoumarin that has phototoxic and anti-inflammatory properties, with effects similar to METHOXSALEN. It is used in PUVA THERAPY for the treatment of PSORIASIS. See also: Parsley (part of); Anise (part of); Angelica archangelica root (part of) ... View More ... Bergapten is a major constituent of bergamot oil (Citrus bergamia). Present in celery, esp. the outer leaves, and other common grocery vegetables. Implicated in photodermatitis among grocery workers. It is also found in rose hip, sweet marjoram, greenthread tea, and tartary buckwheat. D - Dermatologicals > D05 - Antipsoriatics > D05B - Antipsoriatics for systemic use > D05BA - Psoralens for systemic use D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins D000893 - Anti-Inflammatory Agents D003879 - Dermatologic Agents CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8020; ORIGINAL_PRECURSOR_SCAN_NO 8017 CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8002; ORIGINAL_PRECURSOR_SCAN_NO 8000 CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7952; ORIGINAL_PRECURSOR_SCAN_NO 7950 CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7968; ORIGINAL_PRECURSOR_SCAN_NO 7967 CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8005; ORIGINAL_PRECURSOR_SCAN_NO 8002 CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8376; ORIGINAL_PRECURSOR_SCAN_NO 8372 [Raw Data] CBA84_Bergapten_pos_20eV.txt [Raw Data] CBA84_Bergapten_pos_10eV.txt [Raw Data] CBA84_Bergapten_pos_30eV.txt [Raw Data] CBA84_Bergapten_pos_40eV.txt [Raw Data] CBA84_Bergapten_pos_50eV.txt Bergapten is a natural anti-inflammatory and anti-tumor agent. Bergapten is inhibitory towards mouse and human CYP isoforms. Bergapten is a natural anti-inflammatory and anti-tumor agent. Bergapten is inhibitory towards mouse and human CYP isoforms.

Asterolide

C15H20O2 (232.1463)

Atractylenolide II is a sesquiterpene lactone. Atractylenolide II is a natural product found in Chloranthus henryi, Atractylodes macrocephala, and other organisms with data available. Atractylenolide II is a sesquiterpene compound isolated from the dried rhizome of Atractylodes macrocephala (Baizhu in Chinese); anti-proliferative activity. IC50 value: 82.3 μM(B16 melanoma cell, 48 h) [1] Target: anticancer natural compound in vitro: AT-II treatment for 48 h dose-dependently inhibited cell proliferation with an IC(50) of 82.3 μM, and induced G1 phase cell cycle arrest. Moreover, treatment with 75 μM AT-II induced apoptosis. These observations were associated with the decrease of the expression of Cdk2, phosphorylated-Akt, phosphorylated-ERK and Bcl-2, the increase of the expression of phosphorylated-p38, phosphorylated-p53, p21, p27, and activation of caspases-8, -9 and -3. In addition, a chemical inhibitor of p53, PFTα, significantly decreased AT-II-mediated growth inhibition and apoptosis [1]. In B16 and A375 cells, AT-II (20, 40 μm) treatment for 48 h dose-dependently reduced protein expression levels of phospho-STAT3, phospho-Src, as well as STAT3-regulated Mcl-1 and Bcl-xL. Overexpression of a constitutively active variant of STAT3, STAT3C in A375 cells diminished the antiproliferative and apoptotic effects of AT-II [2]. in vivo: Daily administration of AT-II (12.5, 25 mg/kg, i.g.) for 14 days significantly inhibited tumor growth in a B16 xenograft mouse model and inhibited the activation/phosphorylation of STAT3 and Src in the xenografts [2]. Atractylenolide II is a sesquiterpene compound isolated from the dried rhizome of Atractylodes macrocephala (Baizhu in Chinese); anti-proliferative activity. IC50 value: 82.3 μM(B16 melanoma cell, 48 h) [1] Target: anticancer natural compound in vitro: AT-II treatment for 48 h dose-dependently inhibited cell proliferation with an IC(50) of 82.3 μM, and induced G1 phase cell cycle arrest. Moreover, treatment with 75 μM AT-II induced apoptosis. These observations were associated with the decrease of the expression of Cdk2, phosphorylated-Akt, phosphorylated-ERK and Bcl-2, the increase of the expression of phosphorylated-p38, phosphorylated-p53, p21, p27, and activation of caspases-8, -9 and -3. In addition, a chemical inhibitor of p53, PFTα, significantly decreased AT-II-mediated growth inhibition and apoptosis [1]. In B16 and A375 cells, AT-II (20, 40 μm) treatment for 48 h dose-dependently reduced protein expression levels of phospho-STAT3, phospho-Src, as well as STAT3-regulated Mcl-1 and Bcl-xL. Overexpression of a constitutively active variant of STAT3, STAT3C in A375 cells diminished the antiproliferative and apoptotic effects of AT-II [2]. in vivo: Daily administration of AT-II (12.5, 25 mg/kg, i.g.) for 14 days significantly inhibited tumor growth in a B16 xenograft mouse model and inhibited the activation/phosphorylation of STAT3 and Src in the xenografts [2].

Xanthotoxol

C11H6O4 (202.0266)

Isolated from Aegle marmelos (bael fruit), Angelica archangelica (angelica) and the seeds of Pastinaca sativa (parsnip). Xanthotoxol is found in many foods, some of which are fats and oils, green vegetables, herbs and spices, and fig. Xanthotoxol is found in fats and oils. Xanthotoxol is isolated from Aegle marmelos (bael fruit), Angelica archangelica (angelica) and the seeds of Pastinaca sativa (parsnip Xanthotoxol is an 8-hydroxyfurocoumarin. Xanthotoxol is a natural product found in Citrus canaliculata, Prangos tschimganica, and other organisms with data available. D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Xanthotoxol (8-Hydroxypsoralen) is a biologically active linear furocoumarin, shows strong pharmacological activities as anti-inflammatory, antioxidant, 5-HT antagonistic, and neuroprotective effects. Xanthotoxol (8-Hydroxypsoralen) It is a kind of fragrant bean substance, and it is a CYP450 inhibitor. Xanthotoxol has anti-inflammatory, anti-inflammatory, and 5-HT antagonistic and protective effects. Xanthotoxol inhibited CYP3A4 sum CYP1A2 IC50s separation 7.43 μM sum 27.82 μM. Xanthotoxol can pass through MAPK and NF-κB, inhibiting inflammation[1][2][3][4]. Xanthotoxol (8-Hydroxypsoralen) is a biologically active linear furocoumarin, shows strong pharmacological activities as anti-inflammatory, antioxidant, 5-HT antagonistic, and neuroprotective effects.

Andrographolide

C20H30O5 (350.2093)

Andrographolide is a labdane diterpenoid isolated from the leaves and roots of Andrographis paniculata that exhibits anti-HIV, anti-inflammatory and antineoplastic properties. It has a role as a metabolite, an anti-inflammatory drug, an anti-HIV agent and an antineoplastic agent. It is a gamma-lactone, a primary alcohol, a secondary alcohol, a labdane diterpenoid and a carbobicyclic compound. Andrographolide (HMPL-004) is a botanical product extracted from a herb that occurs naturally in China. The herb has an extensive history of use in TCM for the treatment of upper respiratory tract infections and other inflammatory and infectious diseases. Andrographolide is a natural product found in Andrographis paniculata, Ginkgo biloba, and Cymbopogon schoenanthus with data available. Andrographolide is a labdane diterpenoid that is produced by the Andrographis paniculata plant, which has a broad range of therapeutic applications including anti-inflammatory and anti-platelet aggregation activities and potential antineoplastic properties. Since andrographolide has multiple therapeutic activities there are several proposed mechanisms of action for this agent. The anti-inflammatory effects of this agent appear to be related to the inhibition of nitric oxide (NO) production by macrophages. This agent may activate the NO/cyclic GMP pathway and inhibit both the phospholipase C gamma 2 (PLC gamma2)/protein kinase C (PKC) and PI3K/AKT-MAPK signaling pathways in activated platelets to inhibit platelet aggregation. In activated platelets, these three signaling pathways are downstream of integrin activation mediated by collagen binding and influence the association of fibrinogen with its receptors. Additionally, andrographolide may exert its anti-cancer activity through the induction of cell cycle arrest at G0/G1 phase and the stimulation of lymphocyte proliferation and activation. These processes could result in decreased proliferation of and increased immunocytotoxicity against tumor cells. A labdane diterpenoid isolated from the leaves and roots of Andrographis paniculata that exhibits anti-HIV, anti-inflammatory and antineoplastic properties. D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78275 - Agent Affecting Blood or Body Fluid > C1327 - Antiplatelet Agent D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D002491 - Central Nervous System Agents > D000700 - Analgesics D000890 - Anti-Infective Agents > D000998 - Antiviral Agents D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Origin: Plant; SubCategory_DNP: Diterpenoids, Andrographolide diterpenoids relative retention time with respect to 9-anthracene Carboxylic Acid is 0.941 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.939 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.936 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.938 Andrographolide is a NF-κB inhibitor, which inhibits NF-κB activation through covalent modification of a cysteine residue on p50 in endothelial cells without affecting IκBα degradation or p50/p65 nuclear translocation. Andrographolide has antiviral effects. Andrographolide is a NF-κB inhibitor, which inhibits NF-κB activation through covalent modification of a cysteine residue on p50 in endothelial cells without affecting IκBα degradation or p50/p65 nuclear translocation. Andrographolide has antiviral effects.

Coniferin

C16H22O8 (342.1315)

Coniferin (CAS: 531-29-3), also known as abietin or coniferoside, belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-fructose, and L-rhamnose. Coniferin is an extremely weak basic (essentially neutral) compound (based on its pKa). Coniferin is a monosaccharide derivative consisting of coniferol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Coniferin is found in asparagus and has been isolated from Scorzonera hispanica (black salsify). Coniferin is a monosaccharide derivative that is coniferol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a plant metabolite. It is a cinnamyl alcohol beta-D-glucoside, an aromatic ether and a monosaccharide derivative. It is functionally related to a coniferol. Coniferin is a natural product found in Salacia chinensis, Astragalus onobrychis, and other organisms with data available. A monosaccharide derivative that is coniferol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Scorzonera hispanica (scorzonera) Coniferin (Laricin) is a glucoside of coniferyl alcohol. Coniferin inhibits fungal growth and melanization[1]. Coniferin (Laricin) is a glucoside of coniferyl alcohol. Coniferin inhibits fungal growth and melanization[1].

Coniferyl alcohol

C10H12O3 (180.0786)

Coniferyl alcohol (CAS: 458-35-5), also known as coniferol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Coniferyl alcohol is an organic compound. When copolymerized with related aromatic compounds, coniferyl alcohol forms lignin or lignans. Coniferyl alcohol is an intermediate in the biosynthesis of eugenol, stilbenoids, and coumarin. Outside of the human body, coniferyl alcohol has been detected, but not quantified in, several different foods, such as common sages, chestnuts, cereals and cereal products, gingers, and cashew nuts. This could make coniferyl alcohol a potential biomarker for the consumption of these foods. Gum benzoin contains a significant amount of coniferyl alcohol and its esters. Coniferyl alcohol is an organic compound. This colourless crystalline solid is a phytochemical, one of the monolignols. It is synthesized via the phenylpropanoid biochemical pathway. Coniferol is a phenylpropanoid that is one of the main monolignols, produced by the reduction of the carboxy functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring. It has a role as a monolignol, a mouse metabolite, a pheromone, an animal metabolite, a plant metabolite and a volatile oil component. It is a phenylpropanoid and a member of guaiacols. It is functionally related to an (E)-cinnamyl alcohol. Coniferyl alcohol is a natural product found in Asparagus cochinchinensis, Xanthium spinosum, and other organisms with data available. See also: Polignate Sodium (monomer of); Ammonium lignosulfonate (monomer of); Calcium lignosulfonate (50000 MW) (monomer of) ... View More ... Coniferyl alcohol is an intermediate in biosynthesis of eugenol and of stilbene and coumarin. Gum benzoin contains significant amount of coniferyl alcohol and its esters.; Coniferyl alcohol is an organic compound. This colourless crystalline solid is a phytochemical, one of the monolignols. It is synthetized via the phenylpropanoid biochemical pathway. When copolymerized with related aromatic compounds, coniferyl alcohol forms lignin or lignans. [HMDB]. Coniferyl alcohol is found in many foods, some of which are canada blueberry, eggplant, winged bean, and flaxseed. A phenylpropanoid that is one of the main monolignols, produced by the reduction of the carboxy functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring. Coniferyl alcohol is an intermediate in biosynthesis of eugenol and of stilbenoids and coumarin[1]. Coniferyl alcohol specifically inhibits fungal growth[1]. Coniferyl alcohol is an intermediate in biosynthesis of eugenol and of stilbenoids and coumarin[1]. Coniferyl alcohol specifically inhibits fungal growth[1].

ARNEBIN-7

C16H16O4 (272.1049)

Deoxyshikonin is a hydroxy-1,4-naphthoquinone. Deoxyshikonin is a natural product found in Arnebia hispidissima, Alkanna cappadocica, and other organisms with data available. See also: Arnebia guttata root (part of); Arnebia euchroma root (part of); Lithospermum erythrorhizon root (part of). Deoxyshikonin is isolated from Arnebia euchroma with antitumor activity. Deoxyshikonin increases the expression of VEGF-C and VEGF-A mRNA in HMVEC-dLy, promotes HIF-1α and HIF-1β subunit interaction and binds to specific DNA sequences targeted by HIF, indicates a prolymphangiogenesis as well as a proangiogenesis effect in vitro[1]. Deoxyshikonin shows significant synergic antimicrobial activity against S. pneumonia (MIC=17 μg/mL), also shows significantly inhibitory activities against MRSA[2]. Deoxyshikonin increases the expression of VEGF-C and VEGF-A mRNA in HMVEC-dLy, promotes HIF-1α and HIF-1β subunit interaction and binds to specific DNA sequences targeted by HIF. Deoxyshikonin inhibited colorectal cancer (CRC) through the PI3K/Akt/mTOR pathway. Deoxyshikonin has proangiogenesis effect and antitumor activity. Deoxyshikonin is an antibacterial agent against methicillin-resistant S. aureus (MRSA) and S. pneumonia (MIC=17 μg/mL)[1][2][3]. Deoxyshikonin is isolated from Arnebia euchroma with antitumor activity. Deoxyshikonin increases the expression of VEGF-C and VEGF-A mRNA in HMVEC-dLy, promotes HIF-1α and HIF-1β subunit interaction and binds to specific DNA sequences targeted by HIF, indicates a prolymphangiogenesis as well as a proangiogenesis effect in vitro[1]. Deoxyshikonin shows significant synergic antimicrobial activity against S. pneumonia (MIC=17 μg/mL), also shows significantly inhibitory activities against MRSA[2].

Worenin

C20H16NO4+ (334.1079)

Worenine is an alkaloid.

Dmask

C21H22O6 (370.1416)

Dmask is a natural product found in Arnebia hispidissima with data available. Beta,beta-Dimethylacrylshikonin is a hydroxy-1,4-naphthoquinone. beta,beta-Dimethylacrylshikonin is a natural product found in Alkanna cappadocica, Lithospermum erythrorhizon, and other organisms with data available. (Rac)-Arnebin 1 ((Rac)-β,β-Dimethylacrylalkannin) is the racemate of β,β-Dimethylacrylalkannin and/or β,β-Dimethylacrylshikonin. β,β-Dimethylacrylalkannin and β,β-Dimethylacrylshikonin are napthoquinones isolated from Arnebia nobilis. β,β-Dimethylacrylshikonin has anti-tumor activity[1]. (Rac)-Arnebin 1 ((Rac)-β,β-Dimethylacrylalkannin) is the racemate of β,β-Dimethylacrylalkannin and/or β,β-Dimethylacrylshikonin. β,β-Dimethylacrylalkannin and β,β-Dimethylacrylshikonin are napthoquinones isolated from Arnebia nobilis. β,β-Dimethylacrylshikonin has anti-tumor activity[1]. (Rac)-Arnebin 1 ((Rac)-β,β-Dimethylacrylalkannin) is the racemate of β,β-Dimethylacrylalkannin and/or β,β-Dimethylacrylshikonin. β,β-Dimethylacrylalkannin and β,β-Dimethylacrylshikonin are napthoquinones isolated from Arnebia nobilis. β,β-Dimethylacrylshikonin has anti-tumor activity[1]. β,β-Dimethylacrylalkannin (Arnebin 1) is a napthoquinone isolated from Alkanna cappadocica , increases collagen and involucrin content in skin cells[1]. β,β-Dimethylacrylalkannin (Arnebin 1) is a napthoquinone isolated from Alkanna cappadocica , increases collagen and involucrin content in skin cells[1]. β,β-Dimethylacrylalkannin (Arnebin 1) is a napthoquinone isolated from Alkanna cappadocica , increases collagen and involucrin content in skin cells[1]. β,β-Dimethylacrylshikonin (Isoarnebin I) is a naphthoquinone derivative isolated from Lithospermum erythrorhizon Sieb. et Zucc. , promotes angiogenesis by inducing eNOS, VEGF and HIF-1α expression through the PI3K-dependent pathway.β,β-Dimethylacrylshikonin has anti-tumor activity[1]. β,β-Dimethylacrylshikonin (Isoarnebin I) is a naphthoquinone derivative isolated from Lithospermum erythrorhizon Sieb. et Zucc. , promotes angiogenesis by inducing eNOS, VEGF and HIF-1α expression through the PI3K-dependent pathway.β,β-Dimethylacrylshikonin has anti-tumor activity[1]. β,β-Dimethylacrylshikonin (Isoarnebin I) is a naphthoquinone derivative isolated from Lithospermum erythrorhizon Sieb. et Zucc. , promotes angiogenesis by inducing eNOS, VEGF and HIF-1α expression through the PI3K-dependent pathway.β,β-Dimethylacrylshikonin has anti-tumor activity[1].

Shionon

C30H50O (426.3861)

Shionone is a tetracyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 4bbeta, 6aalpha, 8beta, 10abeta and 12a positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with an oxo group at position 2. It is a tetracyclic triterpenoid and a cyclic terpene ketone. Shionone is a natural product found in Aster baccharoides, Aster poliothamnus, and other organisms with data available. Shionone is the major triterpenoid isolated from Aster tataricus, has anti-tussive, anti-inflammatory activities[1][2]. Shionone possesses a unique six-membered tetracyclic skeleton and 3-oxo-4-monomethyl structure[1]. Shionone is the major triterpenoid isolated from Aster tataricus, has anti-tussive, anti-inflammatory activities[1][2]. Shionone possesses a unique six-membered tetracyclic skeleton and 3-oxo-4-monomethyl structure[1].

Friedelin

C30H50O (426.3861)

Friedelin is a pentacyclic triterpenoid that is perhydropicene which is substituted by an oxo group at position 3 and by methyl groups at the 4, 4a, 6b, 8a, 11, 11, 12b, and 14a-positions (the 4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS-enantiomer). It is the major triterpenoid constituent of cork. It has a role as an anti-inflammatory drug, a non-narcotic analgesic, an antipyretic and a plant metabolite. It is a pentacyclic triterpenoid and a cyclic terpene ketone. Friedelin is a natural product found in Diospyros eriantha, Salacia chinensis, and other organisms with data available. A pentacyclic triterpenoid that is perhydropicene which is substituted by an oxo group at position 3 and by methyl groups at the 4, 4a, 6b, 8a, 11, 11, 12b, and 14a-positions (the 4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS-enantiomer). It is the major triterpenoid constituent of cork. Friedelin is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Friedelin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Friedelin can be found in a number of food items such as pomegranate, sugar apple, apple, and mammee apple, which makes friedelin a potential biomarker for the consumption of these food products. Friedelin is a triterpenoid chemical compound found in Azima tetracantha, Orostachys japonica, and Quercus stenophylla. Friedelin is also found in the roots of the Cannabis plant .

Procyanidin C1

C45H38O18 (866.2058)

Procyanidin C1 is a proanthocyanidin consisting of three (-)-epicatechin units joined by two successive (4beta->8)-linkages. It has a role as a metabolite, an anti-inflammatory agent, an antioxidant, a lipoxygenase inhibitor, an EC 1.17.3.2 (xanthine oxidase) inhibitor and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It is functionally related to a (-)-epicatechin. Procyanidin C1 is a natural product found in Campylotropis hirtella, Cinnamomum verum, and other organisms with data available. See also: Maritime Pine (part of). Procyanidin C1 is found in apple. Proanthocyanidin C1 is a B type proanthocyanidin. It is an epicatechin trimer found in grape (Vitis vinifera). (Wikipedia). Proanthocyanidin C1 is a B type proanthocyanidin. It is an epicatechin trimer found in grape (Vitis vinifera). [Wikipedia] A proanthocyanidin consisting of three (-)-epicatechin units joined by two successive (4beta->8)-linkages. Procyanidin C1 (PCC1), a natural polyphenol with oral activity, causes DNA damage, cell cycle arrest and induces apoptosis. Procyanidin C1 decreases the level of Bcl-2, but enhances BAX, caspase 3 and 9 expression in cancer cells. Procyanidin C1 shows senotherapeutic activity and increases lifespan in mice[1][2]. Procyanidin C1 (PCC1), a natural polyphenol with oral activity, causes DNA damage, cell cycle arrest and induces apoptosis. Procyanidin C1 decreases the level of Bcl-2, but enhances BAX, caspase 3 and 9 expression in cancer cells. Procyanidin C1 shows senotherapeutic activity and increases lifespan in mice[1][2].

Pancratistatin

C14H15NO8 (325.0798)

Pancratistatin is a citraconoyl group. Pancratistatin is a natural product found in Delphinium denudatum, Hymenocallis speciosa, and other organisms with data available. Pancratistatin is a isoquinoline alkaloid from amaryllis with antineoplastic activity.

K-Strophanthidin

C23H32O6 (404.2199)

Strophanthidin is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a 19-oxo steroid, a member of cardenolides and a steroid aldehyde. It is functionally related to a 5beta-cardanolide. Strophanthidin is a natural product found in Crossosoma bigelovii, Adonis aestivalis, and other organisms with data available. 3 beta,5,14-Trihydroxy-19-oxo-5 beta-card-20(22)-enolide. The aglycone cardioactive agent isolated from Strophanthus Kombe, S. gratus and other species; it is a very toxic material formerly used as digitalis. Synonyms: Apocymarin; Corchorin; Cynotoxin; Corchorgenin. D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D013328 - Strophanthins Strophanthidin is a naturally available cardiac glycoside[1]. Strophanthidin 0.1 and 1 nmol/L increases and 1~100 μmol/L inhibits the Na+/K+-ATPase activities, but Strophanthidin 10 and 100 nmol/L does not affect Na+/K+-ATPase activities in cardiac sarcolemmal[2]. Strophanthidin increases both diastolic and systolic intracellular Ca2+ concentration[3]. Strophanthidin is a naturally available cardiac glycoside[1]. Strophanthidin 0.1 and 1 nmol/L increases and 1~100 μmol/L inhibits the Na+/K+-ATPase activities, but Strophanthidin 10 and 100 nmol/L does not affect Na+/K+-ATPase activities in cardiac sarcolemmal[2]. Strophanthidin increases both diastolic and systolic intracellular Ca2+ concentration[3].

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.

Capsanthin

C40H56O3 (584.4229)

Capsanthin is found in green vegetables. Capsanthin is a constituent of paprika (Capsicum annuum) and asparagus (Asparagus officinalis). Potential nutriceutical.Paprika oleoresin (also known as paprika extract) is an oil soluble extract from the fruits of Capsicum Annum Linn or Capsicum Frutescens(Indian red chillies), and is primarily used as a colouring and/or flavouring in food products. It is composed of capsaicin, the main flavouring compound giving pungency in higher concentrations, and capsanthin and capsorubin, the main colouring compounds (among other carotenoids) Capsanthin is a carotenone. It has a role as a plant metabolite. Capsanthin is a natural product found in Capsicum annuum, Lilium lancifolium, and Gallus gallus with data available. See also: Red Pepper (part of). Constituent of paprika (Capsicum annuum) and asparagus (Asparagus officinalis). Potential nutriceutical D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

D-Malic acid

C4H6O5 (134.0215)

(R)-malic acid is an optically active form of malic acid having (R)-configuration. It is a conjugate acid of a (R)-malate(2-). It is an enantiomer of a (S)-malic acid. (R)-Malate is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). D-malate is a natural product found in Vaccinium macrocarpon, Pogostemon cablin, and other organisms with data available. D-Malic acid is found in herbs and spices. This enantiomer of rare occurrence; reported from fruits and leaves of Hibiscus sabdariffa (roselle) although there are many more isolations of malic acid with no opt. rotn. given and some may be of the R-for An optically active form of malic acid having (R)-configuration. COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Acquisition and generation of the data is financially supported in part by CREST/JST. D-(+)-Malic acid (D-Malic acid), an active enantiomer of Malic acid, is a competitive inhibitor of L(--)malic acid transport[1]. D-(+)-Malic acid (D-Malic acid), an active enantiomer of Malic acid, is a competitive inhibitor of L(--)malic acid transport[1].

Tannic acid

C76H52O46 (1700.173)

A gallotannin obtained by acylation of the five hydroxy groups of D-glucose by 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid (a gallic acid dimer). Same as: D01959 Tannic acid is a light yellow to tan solid with a faint odor. Sinks and mixes with water. (USCG, 1999) Chinese gallotannin is a tannin. Tannic acid is a natural product found in Achillea millefolium, Calluna vulgaris, and other organisms with data available. Tannic acid is a novel hERG channel blocker with IC50 of 3.4 μM. Tannic acid is a novel hERG channel blocker with IC50 of 3.4 μM.

Trehalose

C12H22O11 (342.1162)

Trehalose, also known as mycose, is a 1-alpha (disaccharide) sugar found extensively but not abundantly in nature. It is thought to be implicated in anhydrobiosis - the ability of plants and animals to withstand prolonged periods of desiccation. The sugar is thought to form a gel phase as cells dehydrate, which prevents disruption of internal cell organelles by effectively splinting them in position. Rehydration then allows normal cellular activity to be resumed without the major, generally lethal damage that would normally follow a dehydration/reyhdration cycle. Trehalose is a non-reducing sugar formed from two glucose units joined by a 1-1 alpha bond giving it the name of alpha-D-glucopyranoglucopyranosyl-1,1-alpha-D-glucopyranoside. The bonding makes trehalose very resistant to acid hydrolysis, and therefore stable in solution at high temperatures even under acidic conditions. The bonding also keeps non-reducing sugars in closed-ring form, such that the aldehyde or ketone end-groups do not bind to the lysine or arginine residues of proteins (a process called glycation). The enzyme trehalase, present but not abundant in most people, breaks it into two glucose molecules, which can then be readily absorbed in the gut. Trehalose is an important components of insects circulating fluid. It acts as a storage form of insect circulating fluid and it is important in respiration. Trehalose has also been found to be a metabolite of Burkholderia, Escherichia and Propionibacterium (PMID:12105274; PMID:25479689) (krishikosh.egranth.ac.in/bitstream/1/84382/1/88571\\\\%20P-1257.pdf). Alpha,alpha-trehalose is a trehalose in which both glucose residues have alpha-configuration at the anomeric carbon. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a geroprotector. Cabaletta has been used in trials studying the treatment of Oculopharyngeal Muscular Dystrophy. Trehalose is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Trehalose is a natural product found in Cora pavonia, Selaginella nothohybrida, and other organisms with data available. Trehalose is a metabolite found in or produced by Saccharomyces cerevisiae. Occurs in fungi. EU and USA approved sweetener Acquisition and generation of the data is financially supported in part by CREST/JST. CONFIDENCE standard compound; INTERNAL_ID 149 D-(+)-Trehalose,which is widespread, can be used as a food ingredient and pharmaceutical excipient. D-(+)-Trehalose,which is widespread, can be used as a food ingredient and pharmaceutical excipient.

DUB OM HTO

C19H36O2 (296.2715)

Oleic acid methyl ester is a clear to amber liquid. Insoluble in water. (NTP, 1992) Methyl oleate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of oleic acid with methanol. It is functionally related to an oleic acid. Methyl oleate is a natural product found in Anchietea pyrifolia, Lepidium meyenii, and other organisms with data available. Methyl oleate is a fatty acid methyl ester (FAME). Methyl oleate substantially improves the antioxidation ability but markedly impaired the antiwear capacity of zinc dialkyldithiophosphate (ZDDP)[1]. Methyl oleate is a fatty acid methyl ester (FAME). Methyl oleate substantially improves the antioxidation ability but markedly impaired the antiwear capacity of zinc dialkyldithiophosphate (ZDDP)[1].

Afzelechin

C15H14O5 (274.0841)

Afzelechin is a tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 5, 7 and 4 respectively. It has a role as a plant metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a tetrahydroxyflavan and a catechin. It derives from a hydride of a (2S)-flavan. Afzelechin is a natural product found in Cassipourea gummiflua, Bergenia ligulata, and other organisms with data available. A tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 5, 7 and 4 respectively.

Alphitolsaure

C30H48O4 (472.3552)

2alpha,3beta-dihydroxy-20(29)-lupen-28-oic acid is a pentacyclic triterpenoid that is betulinic acid carrying an additional alpha-hydroxy group at position 2. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It is functionally related to a betulinic acid. It derives from a hydride of a lupane. Alphitolic acid is a natural product found in Quercus aliena, Alphitonia petriei, and other organisms with data available. A pentacyclic triterpenoid that is betulinic acid carrying an additional alpha-hydroxy group at position 2. It has been isolated from Breynia fruticosa.

Asitrilobin B

C35H64O7 (596.4652)

Annonacin is a natural product found in Xylopia aromatica, Asimina triloba, and other organisms with data available. Asitrilobin B is found in fruits. Asitrilobin B is a constituent of the seeds of Asimina triloba (pawpaw). Constituent of the seeds of Asimina triloba (pawpaw). Asitrilobin B is found in fruits.

Pinobanksin

C15H12O5 (272.0685)

Pinobanksin is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3, 5 and 7. It has a role as an antimutagen, an antioxidant and a metabolite. It is a trihydroxyflavanone and a secondary alpha-hydroxy ketone. Pinobanksin is a natural product found in Populus koreana, Ozothamnus stirlingii, and other organisms with data available. Pinobanksin has apoptotic induction in a B-cell lymphoma cell line[1].

LeachianoneG

C20H20O6 (356.126)

Leachianone G is a tetrahydroxyflavanone having the hydroxy groups at the 2-, 4-, 5- and 7-positions and a prenyl group at 8-position. It is a tetrahydroxyflavanone, a member of 4-hydroxyflavanones and a (2S)-flavan-4-one. It is functionally related to a (S)-naringenin. It is a conjugate acid of a leachianone G(1-). Leachianone G is a natural product found in Morus alba, Sophora flavescens, and Lespedeza cyrtobotrya with data available.

Alisol C

C30H46O5 (486.3345)

Alisol C is a triterpenoid.

Macrozamin

C13H24N2O11 (384.138)

Macrozamin is a glycoside. (Z)-methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethylimino]ammonium is a natural product found in Macrozamia communis, Dioon spinulosum, and other organisms with data available. Macrozamin is a major constituent principle of Cycads. Macrozamin has carcinogenic, mutagenic, teratogenic and neurotoxic properties[1].

5-O-Methylvisamminol

C16H18O5 (290.1154)

5-O-Methylvisamminol is an oxacycle and an organic heterotricyclic compound. 5-O-Methylvisamminol is a natural product found in Saposhnikovia divaricata, Angelica japonica, and Prionosciadium thapsoides with data available. 5-O-Methylvisamminol, a (furo) chromone identified in the extract of T. glauca, has a limited occurrence in the plant kingdom. 5-O-Methylvisamminol is useful in (chemical) phylogeny and is a possible excellent chemotaxonomic marker (family and/or subfamily level) for Apiaceae[1]. 5-O-Methylvisamminol, a (furo) chromone identified in the extract of T. glauca, has a limited occurrence in the plant kingdom. 5-O-Methylvisamminol is useful in (chemical) phylogeny and is a possible excellent chemotaxonomic marker (family and/or subfamily level) for Apiaceae[1].

Solanidine

C27H43NO (397.3344)

Solanidine is a steroid alkaloid fundamental parent, a 3beta-hydroxy-Delta(5)-steroid and a solanid-5-en-3-ol. It has a role as a plant metabolite and a toxin. It is a conjugate base of a solanidine(1+). Solanidine is a natural product found in Fritillaria delavayi, Fritillaria tortifolia, and other organisms with data available. Alkaloid from potato (Solanum tuberosum). Glycosides, (especies Solanines and chaconine) are trace toxic constits. of potato tubers (especies greened tubers), and interbreeding of potatoes with wild strains may increase their concn. or introduce other more toxic, solanidine glycosides Solanidine is a steroidal alkaloid, and its glycosides have been reported to have caused poisoning in man and animals. Solanidine is present in sera of healthy individuals and in amounts dependent on their dietary potato consumption. (PMID: 4007882). Solanidine is a cholestane alkaloid isolated from several potato species including Solanum demissum, Solanum acaule, and Solanum tuberosum. Solanidine can inhibit proliferation and exhibit obvious antitumor effect[1]. Solanidine is a cholestane alkaloid isolated from several potato species including Solanum demissum, Solanum acaule, and Solanum tuberosum. Solanidine can inhibit proliferation and exhibit obvious antitumor effect[1].

Neriifolin

C30H46O8 (534.3193)

Neriifolin is a cardenolide glycoside that is digitoxigenin in which the hydroxy goup at position 3 has been converted to its (6-deoxy-3-O-methyl-alpha-L-glucopyranoside derivative. Found in the seeds of Cerbera odollamand in Thevetia ahouia and Thevitia neriifolia. It has a role as a cardiotonic drug, a toxin and a neuroprotective agent. It is functionally related to a digitoxigenin. Neriifolin is a natural product found in Cerbera manghas, Cerbera odollam, and other organisms with data available. A cardenolide glycoside that is digitoxigenin in which the hydroxy goup at position 3 has been converted to its (6-deoxy-3-O-methyl-alpha-L-glucopyranoside derivative. Found in the seeds of Cerbera odollamand in Thevetia ahouia and Thevitia neriifolia. D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides [Raw Data] CB071_Neriifolin_pos_40eV_CB000031.txt [Raw Data] CB071_Neriifolin_pos_10eV_CB000031.txt [Raw Data] CB071_Neriifolin_pos_20eV_CB000031.txt [Raw Data] CB071_Neriifolin_pos_50eV_CB000031.txt [Raw Data] CB071_Neriifolin_pos_30eV_CB000031.txt Neriifolin, a CNS-penetrating cardiac glycoside, is an inhibitor of the Na+, K+-ATPase. Neriifolin can target beclin 1, inhibits the formation of LC3-associated phagosomes and ameliorates experimental autoimmune encephalomyelitis (EAE) development. Neriifolin induces cell cycle arrest and apoptosis in human hepatocellular carcinoma HepG2 cells[1][2. Neriifolin, a CNS-penetrating cardiac glycoside, is an inhibitor of the Na+, K+-ATPase. Neriifolin can target beclin 1, inhibits the formation of LC3-associated phagosomes and ameliorates experimental autoimmune encephalomyelitis (EAE) development. Neriifolin induces cell cycle arrest and apoptosis in human hepatocellular carcinoma HepG2 cells[1][2.

Cinnamtannin A2

C60H50O24 (1154.2692)

Cinnamtannin A2 is a proanthocyanidin isolated from Cinnamomum cassia. It has a role as a plant metabolite. Cinnamtannin A2 is a natural product found in Cinnamomum iners, Cinnamomum aromaticum, and other organisms with data available. Isolated from Cinnamomum cassia (Chinese cinnamon). Cinnamtannin A2 is found in many foods, some of which are cocoa bean, chinese cinnamon, chocolate, and herbs and spices. Cinnamtannin A2 is found in chinese cinnamon. Cinnamtannin A2 is isolated from Cinnamomum cassia (Chinese cinnamon). A proanthocyanidin isolated from Cinnamomum cassia.

(E)-methyl ester 3-phenyl-2-propenoic acid

C10H10O2 (162.0681)

Flavouring compound [Flavornet] Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1]. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1]. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1].

Alachlor

C14H20ClNO2 (269.1182)

CONFIDENCE standard compound; INTERNAL_ID 803; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9585; ORIGINAL_PRECURSOR_SCAN_NO 9582 CONFIDENCE standard compound; INTERNAL_ID 803; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9550; ORIGINAL_PRECURSOR_SCAN_NO 9545 CONFIDENCE standard compound; INTERNAL_ID 803; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9512; ORIGINAL_PRECURSOR_SCAN_NO 9510 CONFIDENCE standard compound; INTERNAL_ID 803; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9542; ORIGINAL_PRECURSOR_SCAN_NO 9539 CONFIDENCE standard compound; INTERNAL_ID 803; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9490; ORIGINAL_PRECURSOR_SCAN_NO 9488 CONFIDENCE standard compound; INTERNAL_ID 803; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9540; ORIGINAL_PRECURSOR_SCAN_NO 9537 Selective preemergent herbicide used on food crop CONFIDENCE standard compound; EAWAG_UCHEM_ID 274 CONFIDENCE standard compound; INTERNAL_ID 3225 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

Fluazifop

C15H12F3NO4 (327.0718)

D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

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

2,3-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

6-Hydroxynicotinic acid

C6H5NO3 (139.0269)

6-Hydroxynicotinic acid (6-OHNA) is exploited in the use of NMR spectroscopy or gas chromatography--mass spectrometry for the diagnosis of Pseudomonas aeruginosa in urinary tract infection. Among the common bacteria causing urinary infection, only P. aeruginosa produces 6-hydroxynicotinic acid from nicotinic acid. Pseudomonas aeruginosa infection has been reported to be the third leading cause of urinary infection, accounting for 11\\\% of such infections, the first and second being Escherichia coli and Klebsiella pneumonia, respectively. Analyses of the NMR spectra of the bacterial media with variable cell count of P. aeruginosa, shows that the intensity of the signals of the 6-hydroxynicotinic acid increases with increasing number of bacterial cells (PMID:3926801, 15759292). 6-hydroxynicotinic acid can also be found in Achromobacter and Serratia. 6-hydroxynicotinic acid (6-OHNA) is exploited in the use of NMR spectroscopy or gas chromatography--mass spectrometry for the diagnosis of Pseudomonas aeruginosa in urinary tract infection. Among the common bacteria causing urinary infection, only P. aeruginosa produces 6-hydroxynicotinic acid from nicotinic acid. Pseudomonas aeruginosa infection has been reported to be the third leading cause of urinary infection, accounting for 11\\\% of such infections, the first and second being Escherichia coli and Klebsiella pneumonia, respectively. Analyses of the NMR spectra of the bacterial media with variable cell count of P. aeruginosa, shows that the intensity of the signals of the 6-hydroxynicotinic acid increases with increasing number of bacterial cells. (PMID: 3926801, 15759292) [HMDB] Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID H015 6-Hydroxynicotinic acid is an endogenous metabolite.

2-Oxo-4-methylthiobutanoic acid

C5H8O3S (148.0194)

2-oxo-4-methylthiobutanoate, also known as 2-keto-4-methylthiobutyric acid, 2-keto-4-methylthiobutyrate or 4-(methylsulfanyl)-2-oxobutanoic acid, is a member of the class of compounds known as thia- fatty acids. Thia-fatty acids are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. Thus, 2-oxo-4-methylthiobutanoate is a fatty acid lipid molecule. 2-oxo-4-methylthiobutanoate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 2-oxo-4-methylthiobutanoate can be synthesized from L-methionine and butyric acid. 2-oxo-4-methylthiobutanoate can also be synthesized into S-adenosyl-4-methylthio-2-oxobutanoic acid. 2-oxo-4-methylthiobutanoate can be found in a number of food items such as cloves, highbush blueberries, common beets, and cashew nuts. 2-oxo-4-methylthiobutanoate can be found in urine. Within the cell, 2-oxo-4-methylthiobutanoate is primarily located in the cytoplasm and in the membrane. 2-oxo-4-methylthiobutanoate has been found in all living species, from bacteria to humans. In humans, 2-oxo-4-methylthiobutanoate is found to be involved in several metabolic disorders, some of those are S-adenosylhomocysteine (SAH) hydrolase deficiency, methylenetetrahydrofolate reductase deficiency (MTHFRD), methionine adenosyltransferase deficiency, and glycine N-methyltransferase deficiency. 4-Methylthio-2-oxobutanoic acid is the direct precursor of methional, which is a potent inducer of apoptosis in a BAF3 murine lymphoid cell line which is interleukin-3 (IL3)-dependent (PMID: 7848263). 2-oxo-4-methylthiobutanoic acid, also known as 2-keto-4-methylthiobutyrate or 4-methylthio-2-oxobutanoate, is a member of the class of compounds known as thia fatty acids. Thia fatty acids are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. Thus, 2-oxo-4-methylthiobutanoic acid is considered to be a fatty acid lipid molecule. 2-oxo-4-methylthiobutanoic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 2-oxo-4-methylthiobutanoic acid can be synthesized from L-methionine and butyric acid. 2-oxo-4-methylthiobutanoic acid can also be synthesized into S-adenosyl-4-methylthio-2-oxobutanoic acid. 2-oxo-4-methylthiobutanoic acid can be found in a number of food items such as leek, hickory nut, brussel sprouts, and giant butterbur, which makes 2-oxo-4-methylthiobutanoic acid a potential biomarker for the consumption of these food products. 2-oxo-4-methylthiobutanoic acid can be found primarily in urine. 2-oxo-4-methylthiobutanoic acid exists in all living species, ranging from bacteria to humans. In humans, 2-oxo-4-methylthiobutanoic acid is involved in the methionine metabolism. 2-oxo-4-methylthiobutanoic acid is also involved in several metabolic disorders, some of which include s-adenosylhomocysteine (SAH) hydrolase deficiency, homocystinuria-megaloblastic anemia due to defect in cobalamin metabolism, cblg complementation type, glycine n-methyltransferase deficiency, and cystathionine beta-synthase deficiency.

Tryptophol

C10H11NO (161.0841)

Tryptophol, also known as indole-3-ethanol, is an indolyl alcohol that is ethanol substituted by a 1H-indol-3-yl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite, an auxin and a plant metabolite. Tryptophol is a catabolite of tryptophan converted by the gut microbiota. After absorption through the intestinal epithelium, tryptophan catabolites enter the bloodstream and are later excreted in the urine (PMID:30120222). Tryptophol production was negatively associated with interferon-gamma production (IFNγ) which suggests that tryptophol has anti-inflammatory properties (PMID:27814509). Tryptophol has also been identified as the hypnotic agent in trypanosomal sleeping sickness, and because it is formed in vivo after ethanol or disulfiram treatment, it is also associated with the study of alcoholism (PMID:7241135). Indole-3-ethanol is a dietary indole present in cruciferous vegetables that has been shown to influence estradiol metabolism in humans and may provide a new chemopreventive approach to estrogen-dependent diseases. (PMID 2342128) Tryptophol. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=526-55-6 (retrieved 2024-06-29) (CAS RN: 526-55-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Tryptophol (Indole-3-ethanol) is an endogenous metabolite. Tryptophol (Indole-3-ethanol) is an endogenous metabolite.

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-Sulfosalicylic acid

C7H6O6S (217.9885)

5-Sulfosalicylic acid is a derivative of salicylic acid, a common anti-inflammatory drug.Sulfosalicylic acid is used in urine tests to determine urine protein content. The chemical causes the precipitation of dissolved proteins, which is measured from the degree of turbidity. It is also used for integral colour anodizing. -Wikipedia [HMDB] 5-Sulfosalicylic acid is a derivative of salicylic acid, a common anti-inflammatory drug. Sulfosalicylic acid is used in urine tests to determine urine protein content. The chemical causes the precipitation of dissolved proteins, which is measured from the degree of turbidity. It is also used for integral colour anodizing. -Wikipedia. D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic

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.

Homocysteine

C4H9NO2S (135.0354)

A high level of blood serum homocysteine is a powerful risk factor for cardiovascular disease. Unfortunately, one study which attempted to decrease the risk by lowering homocysteine was not fruitful. This study was conducted on nearly 5000 Norwegian heart attack survivors who already had severe, late-stage heart disease. No study has yet been conducted in a preventive capacity on subjects who are in a relatively good state of health.; Elevated levels of homocysteine have been linked to increased fractures in elderly persons. The high level of homocysteine will auto-oxidize and react with reactive oxygen intermediates and damage endothelial cells and has a higher risk to form a thrombus. Homocysteine does not affect bone density. Instead, it appears that homocysteine affects collagen by interfering with the cross-linking between the collagen fibers and the tissues they reinforce. Whereas the HOPE-2 trial showed a reduction in stroke incidence, in those with stroke there is a high rate of hip fractures in the affected side. A trial with 2 homocysteine-lowering vitamins (folate and B12) in people with prior stroke, there was an 80\\\\\\% reduction in fractures, mainly hip, after 2 years. Interestingly, also here, bone density (and the number of falls) were identical in the vitamin and the placebo groups.; Homocysteine is a sulfur-containing amino acid that arises during methionine metabolism. Although its concentration in plasma is only about 10 micromolar (uM), even moderate hyperhomocysteinemia is associated with increased incidence of cardiovascular disease and Alzheimers disease. Elevations in plasma homocysteine are commonly found as a result of vitamin deficiencies, polymorphisms of enzymes of methionine metabolism, and renal disease. Pyridoxal, folic acid, riboflavin, and Vitamin B(12) are all required for methionine metabolism, and deficiency of each of these vitamins result in elevated plasma homocysteine. A polymorphism of methylenetetrahydrofolate reductase (C677T), which is quite common in most populations with a homozygosity rate of 10-15 \\\\\\%, is associated with moderate hyperhomocysteinemia, especially in the context of marginal folate intake. Plasma homocysteine is inversely related to plasma creatinine in patients with renal disease. This is due to an impairment in homocysteine removal in renal disease. The role of these factors, and of modifiable lifestyle factors, in affecting methionine metabolism and in determining plasma homocysteine levels is discussed. Homocysteine is an independent cardiovascular disease (CVD) risk factor modifiable by nutrition and possibly exercise. Homocysteine was first identified as an important biological compound in 1932 and linked with human disease in 1962 when elevated urinary homocysteine levels were found in children with mental retardation. This condition, called homocysteinuria, was later associated with premature occlusive CVD, even in children. These observations led to research investigating the relationship of elevated homocysteine levels and CVD in a wide variety of populations including middle age and elderly men and women with and without traditional risk factors for CVD. (PMID 17136938, 15630149); Homocysteine is an amino acid with the formula HSCH2CH2CH(NH2)CO2H. It is a homologue of the amino acid cysteine, differing by an additional methylene (-CH2-) group. It is biosynthesized from methionine by the removal of its terminal C? methyl group. Homocysteine can be recycled into methionine or converted into cysteine with the aid of B-vitamins.; Studies reported in 2006 have shown that giving vitamins [folic acid, B6 and B12] to reduce homocysteine levels may not quickly offer benefit, however a significant 25\\\\\\% reduction in stroke was found in the HOPE-2 study even in patients mostly with existing serious arterial decline although the overall death rate was not significantly changed by the intervention in the trial. Clearly, reducing homocysteine does not quickly repair existing... Homocysteine (CAS: 454-29-5) is a sulfur-containing amino acid that arises during methionine metabolism. Although its concentration in plasma is only about 10 micromolar (uM), even moderate hyperhomocysteinemia is associated with an increased incidence of cardiovascular disease and Alzheimers disease. Elevations in plasma homocysteine are commonly found as a result of vitamin deficiencies, polymorphisms of enzymes of methionine metabolism, and renal disease. It has been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821). Pyridoxal, folic acid, riboflavin, and vitamin B(12) are all required for methionine metabolism, and deficiency of each of these vitamins result in elevated plasma homocysteine. A polymorphism of methylenetetrahydrofolate reductase (C677T), which is quite common in most populations with a homozygosity rate of 10-15 \\\\\\%, is associated with moderate hyperhomocysteinemia, especially in the context of marginal folate intake. Plasma homocysteine is inversely related to plasma creatinine in patients with renal disease. This is due to an impairment in homocysteine removal in renal disease. The role of these factors, and of modifiable lifestyle factors, in affecting methionine metabolism and in determining plasma homocysteine levels is discussed. Homocysteine is an independent cardiovascular disease (CVD) risk factor modifiable by nutrition and possibly exercise. Homocysteine was first identified as an important biological compound in 1932 and linked with human disease in 1962 when elevated urinary homocysteine levels were found in children with mental retardation. This condition, called homocystinuria, was later associated with premature occlusive CVD, even in children. These observations led to research investigating the relationship of elevated homocysteine levels and CVD in a wide variety of populations including middle age and elderly men and women with and without traditional risk factors for CVD (PMID: 17136938 , 15630149). Moreover, homocysteine is found to be associated with cystathionine beta-synthase deficiency, cystathioninuria, methylenetetrahydrofolate reductase deficiency, and sulfite oxidase deficiency, which are inborn errors of metabolism. [Spectral] L-Homocysteine (exact mass = 135.0354) and L-Valine (exact mass = 117.07898) 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. Homocysteine is biosynthesized naturally via a multi-step process.[9] First, methionine receives an adenosine group from ATP, a reaction catalyzed by S-adenosyl-methionine synthetase, to give S-adenosyl methionine (SAM-e). SAM-e then transfers the methyl group to an acceptor molecule, (e.g., norepinephrine as an acceptor during epinephrine synthesis, DNA methyltransferase as an intermediate acceptor in the process of DNA methylation). The adenosine is then hydrolyzed to yield L-homocysteine. L-Homocysteine has two primary fates: conversion via tetrahydrofolate (THF) back into L-methionine or conversion to L-cysteine.[10] Biosynthesis of cysteine Mammals biosynthesize the amino acid cysteine via homocysteine. Cystathionine β-synthase catalyses the condensation of homocysteine and serine to give cystathionine. This reaction uses pyridoxine (vitamin B6) as a cofactor. Cystathionine γ-lyase then converts this double amino acid to cysteine, ammonia, and α-ketobutyrate. Bacteria and plants rely on a different pathway to produce cysteine, relying on O-acetylserine.[11] Methionine salvage Homocysteine can be recycled into methionine. This process uses N5-methyl tetrahydrofolate as the methyl donor and cobalamin (vitamin B12)-related enzymes. More detail on these enzymes can be found in the article for methionine synthase. Other reactions of biochemical significance Homocysteine can cyclize to give homocysteine thiolactone, a five-membered heterocycle. Because of this "self-looping" reaction, homocysteine-containing peptides tend to cleave themselves by reactions generating oxidative stress.[12] Homocysteine also acts as an allosteric antagonist at Dopamine D2 receptors.[13] It has been proposed that both homocysteine and its thiolactone may have played a significant role in the appearance of life on the early Earth.[14] L-Homocysteine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=454-28-4 (retrieved 2024-06-29) (CAS RN: 6027-13-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). DL-Homocysteine is a weak neurotoxin, and can affect the production of kynurenic acid in the brain. DL-Homocysteine is a weak neurotoxin, and can affect the production of kynurenic acid in the brain. L-Homocysteine, a homocysteine metabolite, is a homocysteine that has L configuration. L-Homocysteine induces upregulation of cathepsin V that mediates vascular endothelial inflammation in hyperhomocysteinaemia[1][2].

Cysteine S-sulfate

C3H7NO5S2 (200.9766)

Cysteine-S-sulfate (SSC) is produced by reaction of inorganic sulfite and cystine by a yet unknown pathway and is a very potent NMDA-receptor agonist. Electrophysiological studies have shown that SSC displays depolarizing properties similar to glutamate. Patients affected with either Molybdenum cofactor deficiency (MOCOD, an autosomal recessive disease that leads to a combined deficiency of the enzymes sulphite oxidase, an enzyme that catalyzes the conversion of sulfite to inorganic sulfate, xanthine dehydrogenase and aldehyde oxidase) or isolated sulphite oxidase deficiency (ISOD, an extremely rare autosomal recessive disorder with identical clinical manifestations to MOCOD) excrete elevated levels of SSC. This rare disorder is associated with brain damage (seizures, spastic quadriplegia, and cerebral atrophy), mental retardation, dislocated ocular lenses, blindness, and excretion in the urine of abnormally large amounts of SSC, sulfite, and thiosulfate but no inorganic sulfate (PMID: 17764028, 15558695). Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID C127; [MS2] KO008902 KEIO_ID C127

N-alpha-acetylornithine

C7H14N2O3 (174.1004)

N2-Acetylornithine, also known as N(alpha)-acetylornithine, belongs to the class of organic compounds known as N-acyl-L-alpha-amino acids. These are N-acylated alpha-amino acids which have the L-configuration of the alpha-carbon atom. N-Acetylornithine is a minor component of the deproteinized blood plasma of human blood. Human blood plasma contains a variable amount of acetylornithine, averaging 1.1 +/- 0.4 umol/L (range 0.8-0.2 umol/L). Urine contains a very small amount of acetylornithine, approximately 1 nmol/mg creatinine (1 umol/day) (PMID:508804). Acquisition and generation of the data is financially supported in part by CREST/JST. CONFIDENCE standard compound; INTERNAL_ID 160 KEIO_ID A032 N-Acetylornithine is an intermediate in the enzymatic biosynthesis of the amino acid L-arginine from L-glutamate.

Panthenol

C9H19NO4 (205.1314)

In cosmetics, panthenol (also called pantothenol) is a humectant, emollient, and moisturizer. It binds to hair follicles readily and is a frequent component of shampoos and hair conditioners (in concentrations of 0.1-1\\\%). It coats the hair and seals its surface, lubricating follicles and making strands appear shiny. Panthenol (specifically D-panthenol or dexpanthenol) is the alcohol analog of pantothenic acid (vitamin B5), and is thus the provitamin of B5. In organisms, it is quickly oxidized into pantothenate. Panthenol is a viscous transparent liquid at room temperature, but salts of pantothenic acid (for example sodium pantothenate) are powders (typically white). It is very soluble in water, alcohol, and propylene glycol, soluble in ether and chloroform, and only slightly soluble in glycerin. D - Dermatologicals > D03 - Preparations for treatment of wounds and ulcers > D03A - Cicatrizants A - Alimentary tract and metabolism > A11 - Vitamins S - Sensory organs > S01 - Ophthalmologicals Dietary supplement D-Panthenol is the biologically-active alcohol of pantothenic acid, which leads to an elevation in the amount of coenzyme A in the cell.

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

Betamethasone

C22H29FO5 (392.1999)

A glucocorticoid given orally, parenterally, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. Its lack of mineralocorticoid properties makes betamethasone particularly suitable for treating cerebral edema and congenital adrenal hyperplasia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p724) CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8694; ORIGINAL_PRECURSOR_SCAN_NO 8691 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8605; ORIGINAL_PRECURSOR_SCAN_NO 8603 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8664; ORIGINAL_PRECURSOR_SCAN_NO 8662 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8652; ORIGINAL_PRECURSOR_SCAN_NO 8651 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8702; ORIGINAL_PRECURSOR_SCAN_NO 8699 CONFIDENCE standard compound; INTERNAL_ID 552; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8704; ORIGINAL_PRECURSOR_SCAN_NO 8702 A - Alimentary tract and metabolism > A07 - Antidiarrheals, intestinal antiinflammatory/antiinfective agents > A07E - Intestinal antiinflammatory agents > A07EA - Corticosteroids acting locally H - Systemic hormonal preparations, excl. sex hormones and insulins > H02 - Corticosteroids for systemic use > H02A - Corticosteroids for systemic use, plain > H02AB - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01C - Antiinflammatory agents and antiinfectives in combination > S01CB - Corticosteroids/antiinfectives/mydriatics in combination D - Dermatologicals > D07 - Corticosteroids, dermatological preparations > D07X - Corticosteroids, other combinations > D07XC - Corticosteroids, potent, other combinations R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03B - Other drugs for obstructive airway diseases, inhalants > R03BA - Glucocorticoids 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) R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AD - Corticosteroids S - Sensory organs > S03 - Ophthalmological and otological preparations > S03B - Corticosteroids > S03BA - Corticosteroids D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids S - Sensory organs > S01 - Ophthalmologicals > S01B - Antiinflammatory agents > S01BA - Corticosteroids, plain C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C308 - Immunotherapeutic Agent > C574 - Immunosuppressant > C211 - Therapeutic Corticosteroid S - Sensory organs > S02 - Otologicals > S02B - Corticosteroids > S02BA - Corticosteroids D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3242 D000893 - Anti-Inflammatory Agents

6-Methylmercaptopurine

C6H6N4S (166.0313)

6-Methylmercaptopurine is a metabolite of mercaptopurine. Mercaptopurine (also called 6-mercaptopurine, 6-MP or its brand name Purinethol) is an immunosuppressive drug. It is a thiopurine. (Wikipedia) KEIO_ID M104

Cinchonidine

C19H22N2O (294.1732)

Cinchonine is found in fruits. Cinchonine is an alkaloid from the leaves of Olea europaea Cinchonine is an alkaloidwith molecular formula C19H22N2O used in asymmetric synthesis in organic chemistry. It is a stereoisomer and pseudo-enantiomer of cinchonidine D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents [Raw Data] CB216_Cinchonine_pos_10eV_CB000075.txt [Raw Data] CB216_Cinchonine_pos_30eV_CB000075.txt [Raw Data] CB216_Cinchonine_pos_40eV_CB000075.txt [Raw Data] CB216_Cinchonine_pos_50eV_CB000075.txt [Raw Data] CB216_Cinchonine_pos_20eV_CB000075.txt Alkaloid from the leaves of Olea europaea Cinchonidine (α-Quinidine) is a cinchona alkaloid found in Cinchona officinalis and Gongronema latifolium. A building block used in asymmetric synthesis in organic chemistry. Weak inhibitor of serotonin transporter (SERT) with Kis of 330, 4.2, 36, 196, 15 μM for dSERT, hSERT, hSERT I172M, hSERT S438T, hSERT Y95F, respectively. Antimalarial activities[1]. Cinchonidine (α-Quinidine) is a cinchona alkaloid found in Cinchona officinalis and Gongronema latifolium. A building block used in asymmetric synthesis in organic chemistry. Weak inhibitor of serotonin transporter (SERT) with Kis of 330, 4.2, 36, 196, 15 μM for dSERT, hSERT, hSERT I172M, hSERT S438T, hSERT Y95F, respectively. Antimalarial activities[1]. Cinchonine is a natural compound present in Cinchona bark. Cinchonine activates endoplasmic reticulum stress-induced apoptosis in human liver cancer cells[1]. Cinchonine is a natural compound present in Cinchona bark. Cinchonine activates endoplasmic reticulum stress-induced apoptosis in human liver cancer cells[1].

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

Phosphoenolpyruvic acid

C3H5O6P (167.9824)

Phosphoenolpyruvate, also known as pep or 2-(phosphonooxy)-2-propenoic acid, is a member of the class of compounds known as phosphate esters. Phosphate esters are organic compounds containing phosphoric acid ester functional group, with the general structure R1P(=O)(R2)OR3. R1,R2 = O,N, or halogen atom; R3 = organyl group. Phosphoenolpyruvate is soluble (in water) and an extremely strong acidic compound (based on its pKa). Phosphoenolpyruvate can be found in a number of food items such as okra, endive, chestnut, and dandelion, which makes phosphoenolpyruvate a potential biomarker for the consumption of these food products. Phosphoenolpyruvate can be found primarily in blood, cellular cytoplasm, and saliva, as well as in human prostate tissue. Phosphoenolpyruvate exists in all living species, ranging from bacteria to humans. In humans, phosphoenolpyruvate is involved in several metabolic pathways, some of which include glycolysis, amino sugar metabolism, gluconeogenesis, and glycogenosis, type IC. Phosphoenolpyruvate is also involved in several metabolic disorders, some of which include glycogen storage disease type 1A (GSD1A) or von gierke disease, salla disease/infantile sialic acid storage disease, phosphoenolpyruvate carboxykinase deficiency 1 (PEPCK1), and pyruvate dehydrogenase complex deficiency. Phosphoenolpyruvate (2-phosphoenolpyruvate, PEP) as the ester derived from the enol of pyruvate and phosphate. It exists as an anion; the parent acid, which is only of theoretical interest, is phosphoenolpyruvic acid. PEP is an important intermediate in biochemistry. It has the highest-energy phosphate bond found (−61.9 kJ/mol) in living organisms, and is involved in glycolysis and gluconeogenesis. In plants, it is also involved in the biosynthesis of various aromatic compounds, and in carbon fixation; in bacteria, it is also used as the source of energy for the phosphotransferase system . Phosphoenolpyruvate (PEP) is an important chemical compound in biochemistry. It has a high energy phosphate bond, and is involved in glycolysis and gluconeogenesis. In glycolysis, PEP is formed by the action of the enzyme enolase on 2-phosphoglycerate. Metabolism of PEP to pyruvate by pyruvate kinase (PK) generates 1 molecule of adenosine triphosphate (ATP) via substrate-level phosphorylation. ATP is one of the major currencies of chemical energy within cells. In gluconeogenesis, PEP is formed from the decarboxylation of oxaloacetate and hydrolysis of 1 guanosine triphosphate molecule. This reaction is catalyzed by the enzyme phosphoenolpyruvate carboxykinase (PEPCK). This reaction is a rate-limiting step in gluconeogenesis. (wikipedia). [Spectral] Phosphoenolpyruvate (exact mass = 167.98237) and 6-Phospho-D-gluconate (exact mass = 276.02463) 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. Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID P007

Gibberellin A4

C19H24O5 (332.1624)

A C19-gibberellin, initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the substitution of the OH at C-7 (gibbane numbering) by H. D006133 - Growth Substances > D010937 - Plant Growth Regulators > D005875 - Gibberellins Acquisition and generation of the data is financially supported in part by CREST/JST. CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 16

M-Coumaric acid

C9H8O3 (164.0473)

m-Coumaric acid, also known as 3-coumarate, belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated. m-Coumaric acid exists in all living organisms, ranging from bacteria to humans. m-Coumaric acid (CAS: 588-30-7) is a polyphenol metabolite from caffeic acid, formed by the gut microflora. Outside of the human body, m-Coumaric acid is found, on average, in the highest concentration within a few different foods, such as olives, corns, and beers. m-Coumaric acid has also been detected, but not quantified in several different foods, such as carrots, strawberries, grape wines, garden tomato, and bilberries. MCT-mediated absorption of phenolic compounds per se and their colonic metabolites would exert a significant impact on human health (PMID:16870009, 15479001, 15479001). m-Coumaric acid is transported by the monocarboxylic acid transporter (MCT). The amount of this compound in human biofluids is diet-dependant. m-Coumaric acid is detected after the consumption of whole grain. Coumaric acid is a hydroxycinnamic acid, an organic compound that is a hydroxy derivative of cinnamic acid. There are three isomers, o-coumaric acid, m-coumaric acid, and p-coumaric acid, that differ by the position of the hydroxy substitution of the phenyl group. p-Coumaric acid is the most abundant isomer of the three in nature. m-Coumaric acid is found in many foods, some of which are corn, garden tomato (variety), grape wine, and beer. Acquisition and generation of the data is financially supported in part by CREST/JST. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an aromatic acid that highly abundant in food. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an antioxidant. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an aromatic acid that highly abundant in food. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an antioxidant. m-Coumaric acid is a polyphenol metabolite from caffeic acid, formed by the gut microflora and the amount in human biofluids is diet-dependant. m-Coumaric acid is a polyphenol metabolite from caffeic acid, formed by the gut microflora and the amount in human biofluids is diet-dependant.

4-Methylbenzoic acid

C8H8O2 (136.0524)

4-Methylbenzoic acid is found in brassicas. 4-Methylbenzoic acid is isolated from horseradis KEIO_ID M017 p-Toluic acid (4-Methylbenzoic acid) is a substituted?benzoic acid?and can be used as an intermediate for the synthesis of para-aminomethylbenzoic acid (PAMBA), p-tolunitrile, etc. p-Toluic acid (4-Methylbenzoic acid) is a substituted?benzoic acid?and can be used as an intermediate for the synthesis of para-aminomethylbenzoic acid (PAMBA), p-tolunitrile, etc.

Pyrethrin

C22H28O5 (372.1937)

D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins

Zoxazolamine

C7H5ClN2O (168.009)

D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant C26170 - Protective Agent > C921 - Uricosuric Agent D002491 - Central Nervous System Agents

5-Fluorouridine

C9H11FN2O6 (262.0601)

5-Fluorouridine 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) 5-Fluorouridine, a metabolite of 5-fluorouracil (HY-90006), is a potent ribozyme self-cleavage inhibitor. 5-Fluorouridine incorporates into both total and poly A RNA and has antiproliferative activity. 5-Fluorouridine induces apoptosis[1][2][3].

Triazophos

C12H16N3O3PS (313.065)

CONFIDENCE standard compound; INTERNAL_ID 1193; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9355; ORIGINAL_PRECURSOR_SCAN_NO 9354 CONFIDENCE standard compound; INTERNAL_ID 1193; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9217; ORIGINAL_PRECURSOR_SCAN_NO 9214 CONFIDENCE standard compound; INTERNAL_ID 1193; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9286; ORIGINAL_PRECURSOR_SCAN_NO 9281 CONFIDENCE standard compound; INTERNAL_ID 1193; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9227; ORIGINAL_PRECURSOR_SCAN_NO 9226 CONFIDENCE standard compound; INTERNAL_ID 1193; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9231; ORIGINAL_PRECURSOR_SCAN_NO 9228 CONFIDENCE standard compound; INTERNAL_ID 1193; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9272; ORIGINAL_PRECURSOR_SCAN_NO 9270 C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor

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].

Mepivacaine

C15H22N2O (246.1732)

A local anesthetic that is chemically related to bupivacaine but pharmacologically related to lidocaine. It is indicated for infiltration, nerve block, and epidural anesthesia. Mepivacaine is effective topically only in large doses and therefore should not be used by this route. (From AMA Drug Evaluations, 1994, p168) 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 3126

Metosulam

C14H13Cl2N5O4S (417.0065)

Selective post-emergence herbicide used on cereals against broad-leaved weeds Selective post-emergence herbicide used on cereals against broad-leaved weed

pyraflufen

C15H13Cl2F3N2O4 (412.0204)

CONFIDENCE standard compound; INTERNAL_ID 404; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9709; ORIGINAL_PRECURSOR_SCAN_NO 9708 CONFIDENCE standard compound; INTERNAL_ID 404; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9657; ORIGINAL_PRECURSOR_SCAN_NO 9655 CONFIDENCE standard compound; INTERNAL_ID 404; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9632; ORIGINAL_PRECURSOR_SCAN_NO 9630 CONFIDENCE standard compound; INTERNAL_ID 404; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9674; ORIGINAL_PRECURSOR_SCAN_NO 9672 CONFIDENCE standard compound; INTERNAL_ID 404; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9681; ORIGINAL_PRECURSOR_SCAN_NO 9679 CONFIDENCE standard compound; INTERNAL_ID 404; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9708; ORIGINAL_PRECURSOR_SCAN_NO 9706

Prosulfuron

C15H16F3N5O4S (419.0875)

CONFIDENCE standard compound; INTERNAL_ID 2617

Prodiamine

C13H17F3N4O4 (350.1202)

CONFIDENCE standard compound; INTERNAL_ID 498; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5592; ORIGINAL_PRECURSOR_SCAN_NO 5591 CONFIDENCE standard compound; INTERNAL_ID 498; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5630; ORIGINAL_PRECURSOR_SCAN_NO 5629 CONFIDENCE standard compound; INTERNAL_ID 498; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5608; ORIGINAL_PRECURSOR_SCAN_NO 5607 CONFIDENCE standard compound; INTERNAL_ID 498; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5607; ORIGINAL_PRECURSOR_SCAN_NO 5606 CONFIDENCE standard compound; INTERNAL_ID 498; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5619; ORIGINAL_PRECURSOR_SCAN_NO 5616 CONFIDENCE standard compound; INTERNAL_ID 498; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5615; ORIGINAL_PRECURSOR_SCAN_NO 5612

Penconazole

C13H15Cl2N3 (283.0643)

CONFIDENCE standard compound; INTERNAL_ID 411; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9666; ORIGINAL_PRECURSOR_SCAN_NO 9664 CONFIDENCE standard compound; INTERNAL_ID 411; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9722; ORIGINAL_PRECURSOR_SCAN_NO 9721 CONFIDENCE standard compound; INTERNAL_ID 411; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9751; ORIGINAL_PRECURSOR_SCAN_NO 9750 CONFIDENCE standard compound; INTERNAL_ID 411; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9670; ORIGINAL_PRECURSOR_SCAN_NO 9668 CONFIDENCE standard compound; INTERNAL_ID 411; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9676; ORIGINAL_PRECURSOR_SCAN_NO 9675 CONFIDENCE standard compound; INTERNAL_ID 411; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9793; ORIGINAL_PRECURSOR_SCAN_NO 9792 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3107 D016573 - Agrochemicals D010575 - Pesticides

Cyanazine

C9H13ClN6 (240.089)

CONFIDENCE standard compound; INTERNAL_ID 46; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7787; ORIGINAL_PRECURSOR_SCAN_NO 7785 CONFIDENCE standard compound; INTERNAL_ID 46; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7685; ORIGINAL_PRECURSOR_SCAN_NO 7683 CONFIDENCE standard compound; INTERNAL_ID 46; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7749; ORIGINAL_PRECURSOR_SCAN_NO 7747 CONFIDENCE standard compound; INTERNAL_ID 46; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7714; ORIGINAL_PRECURSOR_SCAN_NO 7710 CONFIDENCE standard compound; INTERNAL_ID 46; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7777; ORIGINAL_PRECURSOR_SCAN_NO 7774 CONFIDENCE standard compound; INTERNAL_ID 46; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7731; ORIGINAL_PRECURSOR_SCAN_NO 7729 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2759 D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

Diisooctyl phthalate

C24H38O4 (390.277)

P-Toluenesulfonamide

C7H9NO2S (171.0354)

CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4179; ORIGINAL_PRECURSOR_SCAN_NO 4178 CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4160; ORIGINAL_PRECURSOR_SCAN_NO 4155 CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4177; ORIGINAL_PRECURSOR_SCAN_NO 4175 CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4145; ORIGINAL_PRECURSOR_SCAN_NO 4142 CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4171; ORIGINAL_PRECURSOR_SCAN_NO 4169 CONFIDENCE standard compound; INTERNAL_ID 926; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4164; ORIGINAL_PRECURSOR_SCAN_NO 4159 C274 - Antineoplastic Agent > C129839 - Apoptotic Pathway-targeting Antineoplastic Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3618 CONFIDENCE standard compound; INTERNAL_ID 4185 CONFIDENCE standard compound; INTERNAL_ID 2869 CONFIDENCE standard compound; INTERNAL_ID 8805 COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

bendiocarb

C11H13NO4 (223.0845)

C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor CONFIDENCE standard compound; INTERNAL_ID 8476 CONFIDENCE standard compound; INTERNAL_ID 4024 CONFIDENCE standard compound; INTERNAL_ID 2606 D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

(±)-Fenarimol

C17H12Cl2N2O (330.0327)

CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9386; ORIGINAL_PRECURSOR_SCAN_NO 9383 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4478; ORIGINAL_PRECURSOR_SCAN_NO 4475 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9454; ORIGINAL_PRECURSOR_SCAN_NO 9451 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4990; ORIGINAL_PRECURSOR_SCAN_NO 4987 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4961; ORIGINAL_PRECURSOR_SCAN_NO 4959 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX499; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4563; ORIGINAL_PRECURSOR_SCAN_NO 4561 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9431; ORIGINAL_PRECURSOR_SCAN_NO 9426 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4978; ORIGINAL_PRECURSOR_SCAN_NO 4977 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9464; ORIGINAL_PRECURSOR_SCAN_NO 9462 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9492; ORIGINAL_PRECURSOR_SCAN_NO 9490 CONFIDENCE standard compound; INTERNAL_ID 1087; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9499; ORIGINAL_PRECURSOR_SCAN_NO 9498 (±)-Fenarimol is an Agricultural and horticultural fungicide. Agricultural and horticultural fungicide D016573 - Agrochemicals D010575 - Pesticides

Phosalone

C12H15ClNO4PS2 (366.9869)

CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9787; ORIGINAL_PRECURSOR_SCAN_NO 9783 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9765; ORIGINAL_PRECURSOR_SCAN_NO 9762 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9731; ORIGINAL_PRECURSOR_SCAN_NO 9728 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9703; ORIGINAL_PRECURSOR_SCAN_NO 9702 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9750; ORIGINAL_PRECURSOR_SCAN_NO 9747 CONFIDENCE standard compound; INTERNAL_ID 175; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9781; ORIGINAL_PRECURSOR_SCAN_NO 9778 Phosalone is an organophosphate chemical commonly used as an insecticide and acaricide. It is developed by Rhone-Poulenc in France but EU eliminated it from pesticide registration on December 2006. D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals

Carboxin

C12H13NO2S (235.0667)

CONFIDENCE standard compound; INTERNAL_ID 456; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8170; ORIGINAL_PRECURSOR_SCAN_NO 8169 CONFIDENCE standard compound; INTERNAL_ID 456; 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 8162 CONFIDENCE standard compound; INTERNAL_ID 456; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8129; ORIGINAL_PRECURSOR_SCAN_NO 8127 CONFIDENCE standard compound; INTERNAL_ID 456; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8224; ORIGINAL_PRECURSOR_SCAN_NO 8222 CONFIDENCE standard compound; INTERNAL_ID 456; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8211; ORIGINAL_PRECURSOR_SCAN_NO 8210 CONFIDENCE standard compound; INTERNAL_ID 456; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8221; ORIGINAL_PRECURSOR_SCAN_NO 8218 D016573 - Agrochemicals D010575 - Pesticides Carboxin (Carboxine) is a systemic agricultural fungicide and seed protectant.

Fenamiphos

C13H22NO3PS (303.1058)

CONFIDENCE standard compound; INTERNAL_ID 1097; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9512; ORIGINAL_PRECURSOR_SCAN_NO 9511 CONFIDENCE standard compound; INTERNAL_ID 1097; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9468; ORIGINAL_PRECURSOR_SCAN_NO 9467 CONFIDENCE standard compound; INTERNAL_ID 1097; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9521; ORIGINAL_PRECURSOR_SCAN_NO 9519 CONFIDENCE standard compound; INTERNAL_ID 1097; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9503; ORIGINAL_PRECURSOR_SCAN_NO 9502 CONFIDENCE standard compound; INTERNAL_ID 1097; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9453; ORIGINAL_PRECURSOR_SCAN_NO 9452 CONFIDENCE standard compound; INTERNAL_ID 1097; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9474; ORIGINAL_PRECURSOR_SCAN_NO 9473 Systemic agricultural nematocide. Cholinesterase inhibitor Fenamiphos is an organophosphate acetylcholinesterase inhibitor used as an insecticide C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D016573 - Agrochemicals D010575 - Pesticides

Meclizine

C25H27ClN2 (390.1863)

Meclizine is only found in individuals that have used or taken this drug. It is a histamine H1 antagonist used in the treatment of motion sickness, vertigo, and nausea during pregnancy and radiation sickness. [PubChem]Along with its actions as an antagonist at H₁-receptors, meclizine also possesses anticholinergic, central nervous system depressant, and local anesthetic effects. Meclizine depresses labyrinth excitability and vestibular stimulation and may affect the medullary chemoreceptor trigger zone. R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AE - Piperazine derivatives D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent D005765 - Gastrointestinal Agents > D000932 - Antiemetics CONFIDENCE standard compound; EAWAG_UCHEM_ID 3084 D002491 - Central Nervous System Agents D018926 - Anti-Allergic Agents

Salicylhydroxamic acid

C7H7NO3 (153.0426)

D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000935 - Antifungal Agents COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Agroclavine

C16H18N2 (238.147)

An ergot alkaloid that is ergoline which contains a double bond between positions 8 and 9, and which is substituted by methyl groups at positions 6 and 8.

Ergocornin

C31H39N5O5 (561.2951)

Adrenic acid

C22H36O2 (332.2715)

Adrenic acid, also known as 7,10,13,16-docosatetraenoic acid or adrenate, is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Adrenic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Adrenic acid can be found in blood and in human myelin tissue. Within the cell, adrenic acid is primarily located in the cytoplasm, in the membrane (predicted from logP), and in the peroxisome. It can also be found in the extracellular space. In humans, adrenic acid is involved in alpha-linolenic acid and linoleic acid metabolism. Docosatetraenoic acid designates any straight chain 22:4 fatty acid. In particular, all-cis-7,10,13,16-docosatetraenoic acid is an ω-6 fatty acid with the trivial name adrenic acid (AdA). This is a naturally occurring polyunsaturated fatty acid formed through a 2-carbon chain elongation of arachidonic acid. It is one of the most abundant fatty acids in the early human brain. This unsaturated fatty acid is also metabolized by cells into biologically active products, such as dihomoprostaglandins and dihomo-epoxyeicosatrienoic acids (dihomo-EETs) (Wikipedia). Adrenic acid, which is a prostacyclin inhibitor, appears to be a potential prothrombotic agent (PMID: 1642692). Adrenic acid, which is a prostacyclin inhibitor, appears to be potential prothrombotic agent. (PMID 1642692) [HMDB]

Shikimic acid 3-phosphate

C7H11O8P (254.0192)

Shikimic acid 3-phosphate is a member of the class of compounds known as monoalkyl phosphates. Monoalkyl phosphates are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Shikimic acid 3-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). Shikimic acid 3-phosphate can be found in a number of food items such as date, hard wheat, common sage, and peppermint, which makes shikimic acid 3-phosphate a potential biomarker for the consumption of these food products. Shikimic acid 3-phosphate exists in E.coli (prokaryote) and yeast (eukaryote).

Dermorphin

C40H50N8O10 (802.365)

D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D018377 - Neurotransmitter Agents > D018847 - Opioid Peptides Dermorphin is a natural heptapeptide μ-opioid receptor (MOR) agonist found in amphibian skin. Inhibition of neuropathic pain[1]. Dermorphin is a natural heptapeptide μ-opioid receptor (MOR) agonist found in amphibian skin. Inhibition of neuropathic pain[1]. Dermorphin is a natural heptapeptide μ-opioid receptor (MOR) agonist found in amphibian skin. Inhibition of neuropathic pain[1].

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

Isoetharine

C13H21NO3 (239.1521)

Isoetharine is only found in individuals that have used or taken this drug. It is a selective adrenergic beta-2 agonist used as fast acting bronchodilator for emphysema, bronchitis and asthma. [PubChem]The pharmacologic effects of isoetharine are attributable to stimulation through beta-adrenergic receptors of intracellular adenyl cyclase, the enzyme that catalyzes the conversion of adenosine triphosphate (ATP) to cyclic AMP. Increased cyclic AMP levels are associated with relaxation of bronchial smooth muscle and inhibition of release of mediators of immediate hypersensitivity from cells, especially from mast cells. R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents

Oxymetazoline

C16H24N2O (260.1889)

Oxymetazoline is only found in individuals that have used or taken this drug. It is a direct acting sympathomimetic used as a vasoconstrictor to relieve nasal congestion. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1251)Oxymetazoline is a direct acting sympathomimetic amine, which acts on alpha-adrenergic receptors in the arterioles of the conjunctiva and nasal mucosa. It produces vasoconstriction, resulting in decreased conjunctival congestion in ophthalmic. In nasal it produces constriction, resulting in decreased blood flow and decreased nasal congestion. R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AB - Sympathomimetics, combinations excl. corticosteroids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AA - Sympathomimetics, plain S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics > S01GA - Sympathomimetics used as decongestants 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 D019141 - Respiratory System Agents > D014663 - Nasal Decongestants D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D - Dermatologicals

Paliperidone

C23H27FN4O3 (426.2067)

Paliperidone is the primary active metabolite of the older antipsychotic risperidone. While its specific mechanism of action is unknown, it is believed that paliperidone and risperidone act via similar if not the same pathways. It has been proposed that the drugs therapeutic activity in schizophrenia is mediated through a combination of central dopamine Type 2 (D2) and serotonin Type 2 (5HT2A) receptor antagonism. Paliperidone is also active as an antagonist at alpha 1 and alpha 2 adrenergic receptors and H1 histaminergic receptors, which may explain some of the other effects of the drug. Paliperidone was approved by the FDA for treatment of schizophrenia on December 20, 2006. 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 > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists 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 N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics Paliperidone (9-Hydroxyrisperidone), the major active metabolite of Risperidone, is a dopamine D2 antagonist and 5-HT2A antagonist. Paliperidone is also active as an antagonist at α1 and α2 adrenergic receptors and H1-histaminergic receptors. Paliperidone, a antipsychotic agent, shows efficacy against schizophrenia[1]. Paliperidone (9-Hydroxyrisperidone), the major active metabolite of Risperidone, is a dopamine D2 antagonist and 5-HT2A antagonist. Paliperidone is also active as an antagonist at α1 and α2 adrenergic receptors and H1-histaminergic receptors. Paliperidone, a antipsychotic agent, shows efficacy against schizophrenia[1].

3,4-Di-O-caffeoylquinic acid

C25H24O12 (516.1268)

Isolated from coffee and maté. 3,4-Dicaffeoylquinic acid is found in many foods, some of which are robusta coffee, arabica coffee, coffee, and coffee and coffee products. 3,4-Di-O-caffeoylquinic acid is found in arabica coffee. 3,4-Di-O-caffeoylquinic acid is isolated from coffe 3,4-Dicaffeoylquinic acid (3,4-Di-O-caffeoylquinic acid), naturally isolated from Laggera alata, has antioxidative, DNA protective, neuroprotective and hepatoprotective properties. 3,4-Dicaffeoylquinic acid exerts apoptosis-mediated cytotoxicity and α-glucosidase inhibitory effects. 3,4-Dicaffeoylquinic acid possesses a unique mechanism of anti-influenza viral activity, that is, enhancing viral clearance by increasing TRAIL[1][2][3]. 3,4-Dicaffeoylquinic acid (3,4-Di-O-caffeoylquinic acid), naturally isolated from Laggera alata, has antioxidative, DNA protective, neuroprotective and hepatoprotective properties. 3,4-Dicaffeoylquinic acid exerts apoptosis-mediated cytotoxicity and α-glucosidase inhibitory effects. 3,4-Dicaffeoylquinic acid possesses a unique mechanism of anti-influenza viral activity, that is, enhancing viral clearance by increasing TRAIL[1][2][3].

Matairesinol

C20H22O6 (358.1416)

Matairesinol belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Matairesinol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, matairesinol is found, on average, in the highest concentration in a few different foods such as sesame, burdocks, and flaxseeds, and in a lower concentration in oats, asparagus, and poppies. Matairesinol has also been detected, but not quantified in, several different foods, such as silver lindens, tamarinds, cherry tomato, skunk currants, and fireweeds. This could make matairesinol a potential biomarker for the consumption of these foods. Matairesinol is composed of gamma-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3R,4R-diastereomer). (-)-matairesinol is a lignan that is gamma-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3R,4R-diastereomer). It has a role as a phytoestrogen, a plant metabolite, an angiogenesis inhibitor and an anti-asthmatic agent. It is a polyphenol, a lignan and a gamma-lactone. Matairesinol is a natural product found in Crossosoma bigelovii, Brassica oleracea var. sabauda, and other organisms with data available. See also: Arctium lappa fruit (part of); Pumpkin Seed (part of). Matairesinol is a plant lignan. It occurs with secoisolariciresinol in numerous foods such as oil seeds, whole grains, vegetables, and fruits. (-)-Matairesinol is found in many foods, some of which are caraway, pecan nut, cereals and cereal products, and longan. A lignan that is gamma-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3R,4R-diastereomer). Matairesinol confers anti-allergic effects in an allergic dermatitis mouse model. DfE-induced changes in IL-4 and IFN-γ mRNA expression in the ears of NC/Nga mice were reversed by matairesinol application[1]. Matairesinol confers anti-allergic effects in an allergic dermatitis mouse model. DfE-induced changes in IL-4 and IFN-γ mRNA expression in the ears of NC/Nga mice were reversed by matairesinol application[1].

Rhein

C15H8O6 (284.0321)

Rhein appears as yellow needles (from methanol) or yellow-brown powder. (NTP, 1992) Rhein is a dihydroxyanthraquinone. Rhein is an anthraquinone metabolite of rheinanthrone and senna glycoside is present in many medicinal plants including Rheum palmatum, Cassia tora, Polygonum multiflorum, and Aloe barbadensis. It is known to have hepatoprotective, nephroprotective, anti-cancer, anti-inflammatory, and several other protective effects. Rhein is a natural product found in Cassia renigera, Rheum compactum, and other organisms with data available. Present in Rheum palmatum (Chinese rhubarb). Rhein is found in dock, green vegetables, and garden rhubarb. Rhein is found in dock. Rhein is present in Rheum palmatum (Chinese rhubarb D004791 - Enzyme Inhibitors KEIO_ID R037

3b-Allotetrahydrocortisol

C21H34O5 (366.2406)

3b-Allotetrahydrocortisol is one of the tetrahydrometabolites of cortisol. The 11-beta-hydroxysteroid dehydrogenase (11beta-HSD) is responsible for the interconversion of both the hormonally inactive cortisone and the active cortisol, which has implications in the pathogenesis of numerous diseases, as reflected in the ratio of tetrahydrometabolites of cortisol. (PMID: 16310418). The daily excretion of allotetrahydrocortisol is above normal in hyperthyroid patients; In contrast, in hyperthyroidism the excretion is diminished below normal levels to approximately half that of normal subjects. (PMID 13906284). A decreased activity of the enzyme 11beta-HSD produces a pattern of urinary steroid metabolites with an abnormal elevation of tetrahydrocortisol and allo-tetrahydrocortisol compared to tetrahydrocortisone; this pattern of steroid excretion is essential for the diagnosis of the syndrome of apparent mineralocorticoid excess type 1. (PMID: 8834992). 3b-Allotetrahydrocortisol is one of the tetrahydrometabolites of cortisol. The 11-beta-hydroxysteroid dehydrogenase (11beta-HSD) is responsible for the interconversion of both the hormonally inactive cortisone and the active cortisol, which has implications in the pathogenesis of numerous diseases, as reflected in the ratio of tetrahydrometabolites of cortisol. (PMID: 16310418) D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Tetrahydrocortisol is cortisol metabolite. The urinary Tetrahydrocortisol/Tetrahydrocortisone ratio decreases with increasing 11β-hydroxysteroid dehydrogenase (11β-HSD) activity[1][2].

4-Chloro-3-methylphenol

C7H7ClO (142.0185)

C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D016573 - Agrochemicals D010575 - Pesticides Same as: D03468

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].

dCDP

C9H15N3O10P2 (387.0233)

dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. [HMDB]. dCDP is found in many foods, some of which are oil palm, sweet bay, garden onion (variety), and italian sweet red pepper. dCDP is a substrate for Uridine-cytidine kinase 1, Nucleoside diphosphate kinase (mitochondrial), Nucleoside diphosphate kinase homolog 5, Ribonucleoside-diphosphate reductase large subunit, Nucleoside diphosphate kinase A, Nucleoside diphosphate kinase 7, Ribonucleoside-diphosphate reductase M2 chain, Nucleoside diphosphate kinase B, Nucleoside diphosphate kinase 3, Nucleoside diphosphate kinase 6 and UMP-CMP kinase. Acquisition and generation of the data is financially supported in part by CREST/JST.

1-Phenylethylamine

C8H11N (121.0891)

1-Phenylethylamine, or alpha-phenethylamine, is an amine. Individual enantiomers of this basic compound are useful for performing chiral resolution of acidic compounds by forming diastereomeric salts. -- Wikipedia [HMDB] 1-Phenylethylamine, or alpha-phenethylamine, is an amine. Individual enantiomers of this basic compound are useful for performing chiral resolution of acidic compounds by forming diastereomeric salts. -- Wikipedia.

Dibenz(a,h)acridine

C21H13N (279.1048)

D009676 - Noxae > D002273 - Carcinogens CONFIDENCE standard compound; INTERNAL_ID 8267

1,4-Cyclohexanedione

C6H8O2 (112.0524)

Quinoline-4-carboxylic acid

C10H7NO2 (173.0477)

NSC 13138 is an endogenous metabolite.

5,6-dihydrouracil

C4H6N2O2 (114.0429)

Dihydrouracil belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Dihydrouracil is an intermediate breakdown product of uracil. Dihydrouracil exists in all living organisms, ranging from bacteria to plants to humans. Within humans, dihydrouracil participates in a number of enzymatic reactions. In particular, dihydrouracil can be biosynthesized from uracil; which is mediated by the enzyme dihydropyrimidine dehydrogenase [NADP(+)]. The breakdown of uracil is a multistep reaction that leads to the production of beta-alanine. The reaction process begins with the enzyme known as dihydropyrimidine dehydrogenase (DHP), which catalyzes the reduction of uracil into dihydrouracil. Then the enzyme known as dihydropyrimidinase hydrolyzes dihydrouracil into N-carbamyl-beta-alanine. Finally, beta-ureidopropionase catalyzes the conversion of N-carbamyl-beta-alanine into beta-alanine. There is at least one metabolic disorder that is associated with altered levels of dihydrouracil. In particular, dihydropyrimidinase deficiency is an inborn metabolic disorder that leads to highly increased concentrations of dihydrouracil and 5,6-dihydrothymine, and moderately increased concentrations of uracil and thymine in urine. Dihydropyrimidinase deficiency can cause neurological and gastrointestinal problems in some affected individuals (OMIM: 222748). In particular, patients with dihydropyrimidinase deficiency exhibit a number of neurological abnormalities including intellectual disability, seizures, weak muscle tone (hypotonia), an abnormally small head size (microcephaly), and autistic behaviours that affect communication and social interaction. Gastrointestinal problems that occur in dihydropyrimidinase deficiency include backflow of acidic stomach contents into the esophagus (gastroesophageal reflux) and recurrent episodes of vomiting. 3,4-dihydrouracil, also known as 2,4-dioxotetrahydropyrimidine or 5,6-dihydro-2,4-dihydroxypyrimidine, is a member of the class of compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 3,4-dihydrouracil is soluble (in water) and a very weakly acidic compound (based on its pKa). 3,4-dihydrouracil can be found in a number of food items such as colorado pinyon, rocket salad (sspecies), wax gourd, and boysenberry, which makes 3,4-dihydrouracil a potential biomarker for the consumption of these food products. 3,4-dihydrouracil can be found primarily in blood, cerebrospinal fluid (CSF), saliva, and urine, as well as throughout most human tissues. 3,4-dihydrouracil exists in all living organisms, ranging from bacteria to humans. In humans, 3,4-dihydrouracil is involved in a couple of metabolic pathways, which include beta-alanine metabolism and pyrimidine metabolism. 3,4-dihydrouracil is also involved in several metabolic disorders, some of which include UMP synthase deficiency (orotic aciduria), dihydropyrimidinase deficiency, ureidopropionase deficiency, and carnosinuria, carnosinemia. Moreover, 3,4-dihydrouracil is found to be associated with dihydropyrimidine dehydrogenase deficiency and hypertension. 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 Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2]. Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2].

Linopirdine

C26H21N3O (391.1685)

N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker D020011 - Protective Agents Same as: D04741

2-Phenylethyl acetate

C10H12O2 (164.0837)

2-Phenylethyl acetate, also known as 2-phenethyl acetic acid or benzylcarbinyl acetate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylethyl acetate is a sweet, floral, and fruity tasting compound. 2-Phenylethyl acetate is found, on average, in the highest concentration within ceylon cinnamons and cloves. 2-Phenylethyl acetate has also been detected, but not quantified, in several different foods, such as butternuts, eggplants, turmerics, radish (var.), and pili nuts. This could make 2-phenylethyl acetate a potential biomarker for the consumption of these foods. The acetate ester of 2-phenylethanol. Flavouring ingredient. 2-Phenylethyl acetate is found in many foods, some of which are acerola, prickly pear, summer grape, and sweet orange.

Terazosin

C19H25N5O4 (387.1906)

Terazosin is a selective alpha1-antagonist used for treatment of symptoms of benign prostatic hyperplasia (BPH). It also acts to lower blood pressure, so it is a drug of choice for men with hypertension and prostate enlargement. It works by blocking the action of adrenaline on smooth muscle of the bladder and the blood vessel walls. G - Genito urinary system and sex hormones > G04 - Urologicals > G04C - Drugs used in benign prostatic hypertrophy > G04CA - Alpha-adrenoreceptor antagonists C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D000089162 - Genitourinary Agents > D064804 - Urological Agents

3-Hydroxyaspartic acid

C4H7NO5 (149.0324)

A hydroxy-amino acid that is aspartic acid in which one of the methylene hydrogens has been replaced by a hydroxy group. D018377 - Neurotransmitter Agents > D018846 - Excitatory Amino Acids KEIO_ID H086

trans-Piceid

C20H22O8 (390.1315)

trans-Piceid is found in alcoholic beverages. trans-Piceid is present in grapeskins and red wine. It is isolated from Polygonum cuspidatum (Japanese knotweed).Piceid is a stilbenoid glucoside and is a major resveratrol derivative in grape juices (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses. Polydatin (Standard) is the analytical standard of Polydatin. This product is intended for research and analytical applications. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses.

Benzo[b]fluoranthene

C20H12 (252.0939)

Endrin

C12H8Cl6O (377.8706)

Endrin has been found as a contaminant throughout the environment, including foodstuffs, fish, human milk, etc Has been found as a contaminant throughout the environment, including foodstuffs, fish, human milk, etc.

2,2',5,5'-Tetrachlorobiphenyl

C12H6Cl4 (289.9224)

D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls

13-L-Hydroperoxylinoleic acid

C18H32O4 (312.23)

(9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate, also known as 13s-hydroperoxy-9z,11e-octadecadienoic acid or 13(S)-hpode, belongs to lineolic acids and derivatives class of compounds. Those are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Thus, (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate is considered to be an octadecanoid lipid molecule (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate can be synthesized from octadeca-9,11-dienoic acid (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate can also be synthesized into pinellic acid and 13(S)-HPODE methyl ester (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate can be found in a number of food items such as lingonberry, lemon thyme, watermelon, and agave, which makes (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate a potential biomarker for the consumption of these food products (9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate can be found primarily in blood. 13-L-Hydroperoxylinoleic acid (13(S)-HPODE) is one of the primary products of the major polyunsaturated fatty acids (linoleic acid and arachidonic acid) from the 15-lipoxygenase pathway (EC 1.13.11.31). 13(S)-HPODE is a rather unstable metabolite and is rapidly metabolized to more stable secondary products such as diverse forms of hydroxy fatty acids (via reduction of the hydroperoxy group), alkoxy radicals (via homolytic cleavage of the peroxy group), forms of dihydro(pero)xy fatty acids (via lipoxygenase-catalysed double and triple oxygenation), or epoxy leukotrienes (via a hydrogen abstraction from a doubly allylic methylene group and a homolytic cleavage of the hydroperoxy group) (PMID: 9082450). D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides

Betaine aldehyde

[C5H12NO]+ (102.0919)

Betaine aldehyde, also known as BTL, belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. Betaine aldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). In humans, betaine aldehyde is involved in betaine metabolism. Outside of the human body, betaine aldehyde has been detected, but not quantified in, several different foods, such as sourdoughs, summer savouries, loganberries, burbots, and celery stalks. This could make betaine aldehyde a potential biomarker for the consumption of these foods. Betaine aldehyde is an intermediate in the metabolism of glycine, serine, and threonine. The human aldehyde dehydrogenase (EC 1.2.1.3) facilitates the conversion of betaine aldehyde into glycine betaine. Betaine aldehyde is a substrate for choline dehydrogenase (PMID: 12467448, 7646513). Betaine aldehyde is an intermediate in the metabolism of glycine, serine and threonine. The human aldehyde dehydrogenase (EC 1.2.1.3) facilitates the conversion of betaine aldehyde to glycine betaine. Betaine aldehyde is a substrate for Choline dehydrogenase (mitochondrial). (PMID: 12467448, 7646513) [HMDB]. Betaine aldehyde is found in many foods, some of which are celery leaves, pummelo, star anise, and grape. COVID info from COVID-19 Disease Map KEIO_ID B044 Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Etidronic acid

C2H8O7P2 (205.9745)

Etidronic acid is only found in individuals that have used or taken this drug. It is a diphosphonate which affects calcium metabolism. It inhibits ectopic calcification and slows down bone resorption and bone turnover. [PubChem]Bisphosphonates, when attached to bone tissue, are absorbed by osteoclasts, the bone cells that breaks down bone tissue. Although the mechanism of action of non-nitrogenous bisphosphonates has not been fully elucidated, available data suggest that they bind strongly to hydroxyapatite crystals in the bone matrix, preferentially at the sites of increased bone turnover and inhibit the formation and dissolution of the crystals. Other actions may include direct inhibition of mature osteoclast function, promotion of osteoclast apoptosis, and interference with osteoblast-mediated osteoclast activation. Etidronic acid does not interfere with bone mineralization. In malignancy-related hypercalcemia, etidronic acid decreases serum calcium by inhibiting tumour-induced bone resorption and reducing calcium flow from the resorbing bone into the blood. Etidronic acid also reduces morbidity of osteolytic bone metastases by inhibiting tumour-induced bone resorption. Etidronic acid may promote osteoclast apoptosis by competing with adenosine triphosphate (ATP) in the cellular energy metabolism. The osteoclast initiates apoptosis and dies, leading to an overall decrease in the breakdown of bone. Food contaminant arising from its use as a boiler water additive for prepn. of steam used in food processing. Component of antimicrobial washes for poultry carcasses and fruit M - Musculo-skeletal system > M05 - Drugs for treatment of bone diseases > M05B - Drugs affecting bone structure and mineralization > M05BA - Bisphosphonates C78281 - Agent Affecting Musculoskeletal System > C67439 - Bone Resorption Inhibitor D050071 - Bone Density Conservation Agents > D004164 - Diphosphonates KEIO_ID E010

o-Fluorobenzoate

C7H5FO2 (140.0274)

KEIO_ID F024

3-Amino-1,2-propanediol

C3H9NO2 (91.0633)

KEIO_ID A046

Glycerophosphorylcholine

[C8H21NO6P]+ (258.1106)

Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID G069; [MS2] KO009112 KEIO_ID G069

Stearidonic acid

C18H28O2 (276.2089)

Steridonic acid, also known as (6z,9z,12z,15z)-octadecatetraenoic acid or stearidonate, belongs to lineolic acids and derivatives class of compounds. Those are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Thus, steridonic acid is considered to be a fatty acid lipid molecule. Steridonic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Steridonic acid can be found in borage, which makes steridonic acid a potential biomarker for the consumption of this food product. Steridonic acid can be found primarily in blood and feces. In humans, steridonic acid is involved in the alpha linolenic acid and linoleic acid metabolism. Stearidonic acid is found in dietary plant oils which are metabolized to longer-chain, more unsaturated (n-3) PUFA. These oils appear to possess hypotriglyceridemic properties typically associated with fish oils.(PMID: 15173404). Stearidonic acid may be used as a precursor to increase the EPA content of human lipids and that combinations of gamma-linolenic acid and stearidonic acid eicosapentaenoic acid can be used to manipulate the fatty acid compositions of lipid pools in subtle ways. Such effects may offer new strategies for manipulation of cell composition in order to influence cellular responses and functions in desirable ways. (PMID: 15120716).

Gibberellin A53

C20H28O5 (348.1937)

Gibberellin A53 (GA53) belongs to the class of organic compounds known as C20-gibberellin 6-carboxylic acids. These are C20-gibberellins with a carboxyl group at the 6-position. Thus, gibberellin A53 is considered to be an isoprenoid lipid molecule. Gibberellin A53 is found in apple. Gibberellin A53 is isolated from Vicia faba and spinach (Spinacia oleracea). Isolated from Vicia faba and spinach (Spinacia oleracea). Gibberellin A53 is found in many foods, some of which are sapodilla, cowpea, sorghum, and garden tomato.

Glucotropaeolin

C14H19NO9S2 (409.0501)

Glucotropeolin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Outside of the human body, glucotropaeolin has been detected, but not quantified in, several different foods, such as white mustards, garden cress, horseradish, cabbages, and Brassicas. This could make glucotropaeolin a potential biomarker for the consumption of these foods. Glucotropaeolin is isolated from seeds of Tropaeolum majus (garden nasturtium), Lepidium sativum (garden cress), and other crucifers. Isolated from seeds of Tropaeolum majus (garden nasturtium), Lepidium sativum (garden cress) and other crucifers. Glucotropaeolin is found in many foods, some of which are brassicas, horseradish, papaya, and white mustard. Acquisition and generation of the data is financially supported in part by CREST/JST.

IDP

C10H14N4O11P2 (428.0134)

An inosine nucleotide containing a pyrophosphate group esterified to C5 of the sugar moiety. [HMDB] IDP is an inosine nucleotide containing a pyrophosphate group esterified to C5 of the sugar moiety. Acquisition and generation of the data is financially supported in part by CREST/JST.

Kaempferol 3-O-arabinoside

C20H18O10 (418.09)

3'-Hydroxydaidzein

C15H10O5 (270.0528)

3-Hydroxydaidzein is a polyphenol metabolite detected in biological fluids (PMID: 20428313). A polyphenol metabolite detected in biological fluids [PhenolExplorer] 7,3',4'-Trihydroxyisoflavone, a major metabolite of Daidzein, is an ATP-competitive inhibitor of Cot (Tpl2/MAP3K8) and MKK4. 7,3',4'-Trihydroxyisoflavone has anticancer, anti-angiogenic, chemoprotective, and free radical scavenging activities[1][2].

L-Homocysteic acid

C4H9NO5S (183.0201)

L-homocysteic acid is a homocysteic acid with L-configuration. It has a role as a NMDA receptor agonist. It is an enantiomer of a D-homocysteic acid. L-Homocysteic acid is a sulfur-containing glutamic acid analog and a potent NMDA receptor agonist. It is related to homocysteine, a by-product of methionine metabolism. It 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. Short-term incubation of lymphocytes with homocysteine or its oxidation product homocysteinic acid increased the formation of reactive oxygen species and cell necrosis [HMDB]

Lithospermic acid

C27H22O12 (538.1111)

Lithospermic acid ((+)-Lithospermic acid) is a plant-derived polycyclic phenolic carboxylic acid isolated from Salvia miltiorrhiza, and has the anti-oxidative and hepatoprotective activity on carbon tetrachloride (CCl4)-induced acute liver damage in vitro and in vivo[1]. Lithospermic acid ((+)-Lithospermic acid) is a plant-derived polycyclic phenolic carboxylic acid isolated from Salvia miltiorrhiza, and has the anti-oxidative and hepatoprotective activity on carbon tetrachloride (CCl4)-induced acute liver damage in vitro and in vivo[1].

Phytoene

C40H64 (544.5008)

Phytoene, also known as all-trans-phytoene or 15-cis-phytoene, is a member of the class of compounds known as carotenes. Carotenes are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Thus, phytoene is considered to be an isoprenoid lipid molecule. Phytoene can be found in a number of food items such as turmeric, garden onion, winter squash, and coconut, which makes phytoene a potential biomarker for the consumption of these food products. Phytoene can be found primarily in blood and breast milk. Phytoene (FY-toe-een) is a 40-carbon intermediate in the biosynthesis of carotenoids. The synthesis of phytoene is the first committed step in the synthesis of carotenoids in plants. Phytoene is produced from two molecules of geranylgeranyl pyrophosphate (GGPP) by the action of the enzyme phytoene synthase. The two GGPP molecules are condensed together followed by removal of diphosphate and proton shift leading to the formation of phytoene . Phytoene, also known as 7,7,8,8,11,11,12,12-octahydrocarotene, is a carotenoid found in human fluids. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds, and crustacea. Animals are unable to synthesize carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer-preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important (PMID: 1416048, 15003396). D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

(-)-Wikstromol

C20H22O7 (374.1365)

(-)-Wikstromol is found in fruits. (-)-Wikstromol is obtained from Pinus palustris (pitch pine) and Carissa edulis (agam obtained from Pinus palustris (pitch pine) and Carissa edulis (agam). (-)-Wikstromol is found in fruits and sesame.

Chebulagic acid

C41H30O27 (954.0974)

D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059004 - Topoisomerase I Inhibitors D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors Chebulagic acid is a COX-LOX dual inhibitor isolated from the fruits of Terminalia chebula Retz, on angiogenesis. Chebulagic acid is a M2 serine to asparagine 31 mutation (S31N) inhibitor and influenza antiviral. Chebulagic acid also against SARS-CoV-2 viral replication with an EC50 of 9.76 μM. Chebulagic acid is a COX-LOX dual inhibitor isolated from the fruits of Terminalia chebula Retz, on angiogenesis. Chebulagic acid is a M2 serine to asparagine 31 mutation (S31N) inhibitor and influenza antiviral. Chebulagic acid also against SARS-CoV-2 viral replication with an EC50 of 9.76 μM. Chebulagic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=23094-71-5 (retrieved 2024-09-27) (CAS RN: 23094-71-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Liriodendrin

C34H46O18 (742.2684)

Liriodendrin is a natural product found in Kalopanax septemlobus, Eleutherococcus gracilistylus, and other organisms with data available. Eleutheroside D is found in tea. Eleutheroside D is a constituent of Siberian ginseng (Eleutherococcus (Acanthopanax) senticosus). Isolated from Eleutherococcus senticosus (Siberian ginseng). Liriodendrin is found in tea. Eleutheroside E is an important component of Acanthopanax, which has anti-inflammatory and protective effects on ischemic heart. Eleutheroside E is an important component of Acanthopanax, which has anti-inflammatory and protective effects on ischemic heart. Syringaresinol diglucoside is a natural compound from bamboo leaves[1]. Syringaresinol diglucoside is a natural compound from bamboo leaves[1].

Santin

C18H16O7 (344.0896)

A trimethoxyflavone that is flavone substituted by methoxy groups at positions 3, 6 and 4 and hydroxy groups at positions 5 and 7 respectively.

Shikomol

C10H10O2 (162.0681)

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.

Fumigaclavine A

C18H22N2O2 (298.1681)

Fumigaclavine A is an alkaloid from Aspergillus fumigatu Fumigaclavine A. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=6879-59-0 (retrieved 2024-08-26) (CAS RN: 6879-59-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

delta4-Dafachronic acid

C27H42O3 (414.3134)

CONFIDENCE standard compound; INTERNAL_ID 107

3-oxo-C12 homoserine lactone

C16H27NO4 (297.194)

CONFIDENCE standard compound; INTERNAL_ID 211

Cloransulam-methyl

C15H13ClFN5O5S (429.031)

Enterodiol

C18H22O4 (302.1518)

Enterodiol is one of the most important lignan-type phytoestrogens identified in serum, urine, bile and seminal fluids of humans and animals. Phytoestrogens are a diverse group of compounds found in many edible plants that have, as their common denominator, a phenolic group that they share with estrogenic steroids. This phenolic group appears to play an important role in determining the estrogenic agonist/antagonistic properties of these compounds. Phytoestrogens have been categorized according to their chemical structures as isoflavones, lignans and coumestans. Enterodiol is formed by bacteria in the intestinal tract from the plant lignans matairesinol and secoisolariciresinol, which exist in various whole-grain cereals (barley, rye and wheat), seeds, nuts, legumes and vegetables. (PMID: 12270221, J Chromatogr B Analyt Technol Biomed Life Sci. 2002 Sep 25;777(1-2):289-309.) [HMDB]. Enterodiol is a biomarker for the consumption of soy beans and other soy products. Enterodiol is one of the most important lignan-type phytoestrogens identified in serum, urine, bile, and seminal fluids of humans and animals. Phytoestrogens are a diverse group of compounds found in many edible plants that have, as their common denominator, a phenolic group that they share with estrogenic steroids. This phenolic group appears to play an important role in determining the estrogenic agonist/antagonistic properties of these compounds. Phytoestrogens have been categorized according to their chemical structures as isoflavones, lignans, and coumestans. Enterodiol is formed by bacteria in the intestinal tract from the plant lignans matairesinol and secoisolariciresinol, which exist in various whole-grain cereals (barley, rye, and wheat), seeds, nuts, legumes, and vegetables (PMID: 12270221, J Chromatogr B Analyt Technol Biomed Life Sci. 2002 Sep 25;777(1-2):289-309.). Enterodiol is a biomarker for the consumption of soy beans and other soy products. D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens

PE(16:0/18:1(9Z))

C39H76NO8P (717.5308)

PE(16:0/18:1(9Z)) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PE(16:0/18:1(9Z)), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of oleic acid at the C-2 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats, while the oleic acid moiety is derived from vegetable oils, especially olive and canola oil. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS. PE(16:0/18:1(9Z)) is a phosphatidylethanolamine. It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms. PE(16:0/18:1(9Z)), in particular, consists of one hexadecanoyl chain to the C-1 atom, and one 9Z-octadecenoyl to the C-2 atom. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS.

Glycerylphosphorylethanolamine

C5H14NO6P (215.0559)

Glycerylphosphorylethanolamine is a membrane breakdown product resulting from the cleavage of the lipid group from glycerophosphoethanlomine fatty acids (i.e. phosphatidylethanolamine). It acts as a growth stimulant for hepatocytes. A membrane breakdown product resulting from the cleavage of the lipid group from glycerophosphoethanlomine fatty acids (i.e. phosphatidylethanolamine). It acts as a growth stimulant for hepatocytes. [HMDB]

Naadp

[C21H28N6O18P3]+ (745.0673)

Norathyriol

C13H8O6 (260.0321)

A polyphenol metabolite detected in biological fluids [PhenolExplorer]

2-Furanmethanol

C5H6O2 (98.0368)

2-Furanmethanol, also known as 2-furylcarbinol or furfural alcohol, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Its structure is that of a furan bearing a hydroxymethyl substituent at the 2-position. 2-Furanmethanol is a sweet, alcoholic and bitter tasting compound. 2-Furanmethanol has been detected, but not quantified, in several different foods, such as cereals and cereal products, potato, white mustards, arabica coffee, and cocoa and cocoa products. This could make 2-furanmethanol a potential biomarker for the consumption of these foods. Isolated from coffee aroma, tea, wheat bread, crispbread, soybean, cocoa, rice, potato chips and other sources. Flavouring ingredient. 2-Furanmethanol is found in many foods, some of which are sesame, pulses, white mustard, and potato.

Isovaleraldehyde

C5H10O (86.0732)

Iso-Valeraldehyde, also known as isoamyl aldehyde or 3-methyl-butanal, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Iso-Valeraldehyde exists in all eukaryotes, ranging from yeast to humans. Iso-Valeraldehyde is an aldehydic, chocolate, and ethereal tasting compound. Iso-Valeraldehyde is found, on average, in the highest concentration within a few different foods, such as milk (cow), beers, and taco and in a lower concentration in kohlrabis, corns, and tortilla. Iso-Valeraldehyde has also been detected, but not quantified, in several different foods, such as muskmelons, highbush blueberries, fenugreeks, hazelnuts, and dills. This could make iso-valeraldehyde a potential biomarker for the consumption of these foods. A methylbutanal that is butanal substituted by a methyl group at position 3. Iso-Valeraldehyde, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, crohns disease, perillyl alcohol administration for cancer treatment, and hepatic encephalopathy; iso-valeraldehyde has also been linked to the inborn metabolic disorder celiac disease. Occurs in orange, bergamot, lemon, sandalwood, citronella, peppermint, eucalyptus and other oilsand is also in apple, grape, peach cider, vinegar, wines, wheatbreads, scallops and ginger

Ethyl pentyl ketone

C8H16O (128.1201)

Ethyl pentyl ketone, also known as 3-oxooctane or eak, is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, ethyl pentyl ketone is considered to be an oxygenated hydrocarbon lipid molecule. Ethyl pentyl ketone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl pentyl ketone is a sweet, butter, and fresh tasting compound and can be found in a number of food items such as rosemary, hyssop, spearmint, and rocket salad (sspecies), which makes ethyl pentyl ketone a potential biomarker for the consumption of these food products. Ethyl pentyl ketone can be found primarily in feces and saliva. Ethyl pentyl ketone exists in all eukaryotes, ranging from yeast to humans. Ethyl pentyl ketone, also known as 3-oxooctane or EAK, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, ethyl pentyl ketone is considered to be an oxygenated hydrocarbon lipid molecule. A dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group. Ethyl pentyl ketone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Ethyl pentyl ketone has been detected, but not quantified, in cardamoms and lemons. This could make ethyl pentyl ketone a potential biomarker for the consumption of these foods. Ethyl pentyl ketone, with regard to humans, has been linked to the inborn metabolic disorder celiac disease.

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

3-dehydroshikimate

C7H8O5 (172.0372)

1-O-Hexadecyl-sn-glycero-3-phosphocholine

C24H52NO6P (481.3532)

2-Methylcitric acid

C7H10O7 (206.0427)

Methylcitric acid (MCA) is elevated in body fluids of patients with propionic acidaemia (PA; OMIM 232000, 232050), methylmalonic aciduria (MMA; OMIM 251000, 251120) and multiple carboxylase deficiency (OMIM 253260, 253270), which are inherited disorders. MCA is formed by condensation of accumulated propionyl- CoA and oxalacetate by the enzyme si-citrate synthase (EC 4.1.3.7). MCA molecule has two stereogenic centers so that it can occur in the form of four stereoisomers. Only two stereoisomers of MCA, (2S, 3S) and (2R, 3S), were found in human urine (PMID: 17295121). Methylcitric acid (MCA) is elevated in body fluids of patients with propionic acidaemia (PA; OMIM 232000, 232050), methylmalonic aciduria (MMA; OMIM 251000, 251120) and multiple carboxylase deficiency (OMIM 253260, 253270). MCA is formed by condensation of accumulated propionyl- CoA and oxalacetate by the enzyme si-citrate synthase (EC 4.1.3.7). MCA molecule has two stereogenic centers so that it can occur in the form of four stereoisomers. Only two stereoisomers of MCA, (2S, 3S) and (2R, 3S), were found in human urine. (PMID: 17295121) [HMDB] 2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1]. 2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1]. 2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1].

Terpinolene

C10H16 (136.1252)

Terpinolene (TPO), also known as alpha-terpinolene or isoterpinene, belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Thus, terpinolene is considered to be an isoprenoid lipid molecule. Terpinolene is a very hydrophobic monoterpenoid, practically insoluble in water, and relatively neutral. Monoterpenoids are terpenes that contain 10 carbon atoms and are comprised of two isoprene units. The biosynthesis of monoterpenes in plants is known to occur mainly through the methyl-erythritol-phosphate (MEP) pathway in the plastids (PMID:7640522 ). Geranyl diphosphate (GPP) is a key intermediate in the biosynthesis of cyclic monoterpenes. GPP undergoes several cyclization reactions to yield a diverse number of cyclic arrangements. Terpinolene is one of the constituents of turpentine and an isomer of terpinene. It appears colourless to pale yellow liquid. Alpha-terpinolene has been identified as an abundant monoterpene in the essential oil of Cannabis sativa plants (PMID:6991645 ). There are more than 140 known terpenes in cannabis and the combination of these terepenoids produces the skunky, fruity odor characteristic of C. savita. Although common in cannabis cultivars, terpinolene is typically found in relatively low amounts. On the other hand, the concentration of terpinolene can be has high as 30\\% of the essential oil. It is thought that terpinolene offers a mildly sedative effect and can reduce anxiety (PMID:28826544 ). In particular, terpinolene is a central nervous system depressant that has been shown to induce drowsiness (PMID:23339024 ). Terpinolene has been demonstrated to prevent LDL oxidation and is of potential interest in the treatment of atherogenesis and coronary artery disease (PMID:28826544 ). Terpinolene exhibits antifungal and larvicidal properties (PMID:28826544 ). Terpinolene is also an effective anti-microbial agent, particularly against E coli and Staphylococcus bacteria (PMID:16402540 ). Terpinolene is also employed as a fragrence ingredient in lotions, insect repellents (similar to other terpenes), perfumes, and soaps. Terpinolene is also a constituent of many other essential oils e. g. Citrus, Mentha, Juniperus, Myristica species. Parsnip oil (Pastinaca sativa) in particular, is a major source (40-70\\%). Terpinolene is a sweet, citrus, and fresh tasting compound. It produces a floral, woody or herbal aroma reminiscent of pine needles. In addition to being found in various plant essential oils, terpinolene is found in a few different foods and spices, such as allspice, apples, sage, rosemary, parsnips, nutmegs, and wild carrots and in a lower concentration in sweet bay, star anises, turmerics, apricots, cumins, evergreen blackberries, red bell peppers, and caraway. Constituent of many essential oils e.g. Citrus, Mentha, Juniperus, Myristica subspecies Parsnip oil (Pastinaca sativa) is a major source (40-70\\%). Flavouring ingredient. Terpinolene is found in many foods, some of which are coriander, ceylon cinnamon, pine nut, and caraway.

Lactaldehyde

C3H6O2 (74.0368)

L-lactaldehyde is an intermediate metabolite in the pyruvate metabolism pathway. L-lactaldehyde is irreversibly produced from pyruvaldehyde via the enzyme aldehyde reductase (EC:1.1.1.21) which is then irreversibly converted to propylene glycol via aldehyde reductase (EC:1.1.1.21). [HMDB] L-lactaldehyde is an intermediate metabolite in the pyruvate metabolism pathway. L-lactaldehyde is irreversibly produced from pyruvaldehyde via the enzyme aldehyde reductase (EC:1.1.1.21) which is then irreversibly converted to propylene glycol via aldehyde reductase (EC:1.1.1.21).

(S)-2-Aceto-2-hydroxybutanoic acid

C6H10O4 (146.0579)

2-Acetolactate

C5H8O4 (132.0423)

2-Acetolactate is involved in the butanoate metabolism and pantothenate and CoA biosynthesis pathways. In the butanoate metabolism pathway, 2-Acetolactate is created from 2-(alpha-Hydroxyethyl)thiamine diphosphate by acetolactate synthase [EC:2.2.1.6]. 2-Acetolactate is then converted to (R)-Acetoin by acetolactate decarboxylase [EC:4.1.1.5]. In the pantothenate and CoA pathway, 2-Acetolactate is irreversibly created from pyruvate by acetolactate synthase [EC:2.2.1.6]. 2-Acetolactate is then irreversibly converted to 2,3-Dihydroxy-3-methylbutanoate by ketol-acid reductoisomerase [EC:1.1.1.86]. 2-Acetolactate is involved in the butanoate metabolism and pantothenate and CoA biosynthesis pathways.

Leukotriene A4

C20H30O3 (318.2195)

Leukotriene A4 (LTA4) is the first metabolite in the series of reactions leading to the synthesis of all leukotrienes. 5-Lipoxygenase (5-LO) catalyzes the two-step conversion of arachidonic acid to LTA4.The first step consists of the oxidation of arachidonic acid to the unstable intermediate 5-hydroperoxyeicosatetraenoic acid (5-HPETE), and the second step is the dehydration of 5-HPETE to form LTA4. Leukotriene A4, an unstable epoxide, is hydrolyzed to leukotriene B4 or conjugated with glutathione to yield leukotriene C4 and its metabolites, leukotriene D4 and leukotriene E4. The leukotrienes participate in host defense reactions and pathophysiological conditions such as immediate hypersensitivity and inflammation. Recent studies also suggest a neuroendocrine role for leukotriene C4 in luteinizing hormone secretion. (PMID: 10591081, 2820055). 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 A4 (LTA4) is the first metabolite in the series of reactions leading to the synthesis of all leukotrienes. 5-Lipoxygenase (5-LO) catalyzes the two-step conversion of arachidonic acid to LTA4.The first step consists of the oxidation of arachidonic acid to the unstable intermediate 5-hydroperoxyeicosatetraenoic acid (5-HPETE), and the second step is the dehydration of 5-HPETE to form LTA4. Leukotriene A4, an unstable epoxide, is hydrolyzed to leukotriene B4 or conjugated with glutathione to yield leukotriene C4 and its metabolites, leukotriene D4 and leukotriene E4. The leukotrienes participate in host defense reactions and pathophysiological conditions such as immediate hypersensitivity and inflammation. Recent studies also suggest a neuroendocrine role for leukotriene C4 in luteinizing hormone secretion. (PMID: 10591081, 2820055)

Phosphoglycolic acid

C2H5O6P (155.9824)

Phosphoglycolic acid, also known as 2-phosphoglycolate or (phosphonooxy)-acetate, is a member of the class of compounds known as monoalkyl phosphates. Monoalkyl phosphates are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Phosphoglycolic acid is soluble (in water) and a moderately acidic compound (based on its pKa). Phosphoglycolic acid can be found in a number of food items such as arrowhead, rocket salad (sspecies), roselle, and natal plum, which makes phosphoglycolic acid a potential biomarker for the consumption of these food products. Phosphoglycolic acid can be found primarily throughout most human tissues. Phosphoglycolic acid exists in all living species, ranging from bacteria to humans. Phosphoglycolic acid is a substrate for triose-phosphate isomerase. This compound belongs to the family of Organophosphate Esters. These are organic compounds containing phosphoric acid ester functional group.

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.

ADP-Ribosyl-L-arginine

C21H35N9O15P2 (715.1728)

ADP-Ribosyl-L-arginine is the substrate of the protein ADP-ribosylarginine hydrolase (EC-Number 3.2.2.19 ), removing ADP-ribose from arginine residues in ADP ribosylated proteins. Arginine residues in proteins act as acceptors, catalyzing the NAD (+)-dependent activation of the enzyme adenylate cyclase (EC 4.6.1.1). (MetaCyc) [HMDB] ADP-Ribosyl-L-arginine is the substrate of the protein ADP-ribosylarginine hydrolase (EC-Number 3.2.2.19 ), removing ADP-ribose from arginine residues in ADP ribosylated proteins. Arginine residues in proteins act as acceptors, catalyzing the NAD (+)-dependent activation of the enzyme adenylate cyclase (EC 4.6.1.1). (MetaCyc).

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]

Homocitric acid

C7H10O7 (206.0427)

Homocitric acid (CAS: 3562-74-1) is a normal urinary organic acid (PMID: 14708889). Homocitric acid is a citric acid analogue found as a minor metabolite in urine samples from patients with propionic acidaemia. Homocitric acid is formed by citrate synthase due to propionyl-CoA carboxylase deficiency (by the citrate synthase condensation reaction of alpha-ketoglutarate with acetyl coenzyme A and propionyl coenzyme A) (PMID: 7850997). Homocitric acid has been identified in the human placenta (PMID: 32033212). Homocitric acid is a normal urinary organic acid. (PMID: 14708889)

Tyr-OEt

C11H15NO3 (209.1052)

Coenzyme Q9

C54H82O4 (794.6213)

Coenzyme Q9 (CoQ9) is a normal constituent of human plasma. CoQ9 in human plasma may originate as a product of incomplete CoQ10 biosynthesis or from the diet. The estimated dietary CoQ9 intake is 0 to 1.3 umol/day, primarily from cereals and fats, but this is unreliable because many food items contain levels below the detection limit. Plasma CoQ9 increases after supplementation with CoQ10, and CoQ9 and CoQ10 are significantly correlated. (PMID: 17405953). D020011 - Protective Agents > D000975 - Antioxidants Coenzyme Q9 (Ubiquinone Q9), the major form of ubiquinone in rodents, is an amphipathic molecular component of the electron transport chain that functions as an endogenous antioxidant. Coenzyme Q9 attenuates the diabetes-induced decreases in antioxidant defense mechanisms. Coenzyme Q9 improves left ventricular performance and reduces myocardial infarct size and cardiomyocyte apoptosis[1][2]. Coenzyme Q9 (Ubiquinone Q9), the major form of ubiquinone in rodents, is an amphipathic molecular component of the electron transport chain that functions as an endogenous antioxidant. Coenzyme Q9 attenuates the diabetes-induced decreases in antioxidant defense mechanisms. Coenzyme Q9 improves left ventricular performance and reduces myocardial infarct size and cardiomyocyte apoptosis[1][2].

p-Benzosemiquinone

C6H5O2 (109.029)

Dimethyl selenide

C2H6Se (109.9635)

Constituent of Allium subspecies Dimethyl selenide is found in many foods, some of which are breadnut tree seed, buffalo currant, guava, and muskmelon. Dimethyl selenide is found in onion-family vegetables. Dimethyl selenide is a constituent of Allium species.

Propylene glycol

C3H8O2 (76.0524)

Propylene glycol (CAS: 57-55-6), also known as 1,2-propanediol, is an organic compound (a diol alcohol), usually a tasteless, odourless, and colourless clear oily liquid that is hygroscopic and miscible with water, acetone, and chloroform. It is manufactured by the hydration of propylene oxide. Propylene glycol is used as a solvent for intravenous, oral, and topical pharmaceutical preparations It is generally considered safe. However, in large doses, it can be toxic, especially if given over a short period of time. Intravenous lorazepam contains the largest amount of propylene glycol of commonly used drugs. In adults with normal liver and kidney function, the terminal half-life of propylene glycol ranges from 1.4 to 3.3 hours. Propylene glycol is metabolized by the liver to form lactate, acetate, and pyruvate. The nonmetabolized drug is excreted in the urine mainly as the glucuronide conjugate, approximately 12 to 45 percent is excreted unchanged in urine. Renal clearance decreases as the dose administered increases (390 ml/minute/173 m2 at a dose of 5 g/day but only 144 ml/minute/173 m2 at a dose of 21 g/day). These data suggest that renal clearance declines at higher propylene glycol doses because of the saturation of proximal tubular secretion of the drug. As an acceptable level of propylene glycol has not been defined, the clinical implication of a propylene glycol level is unclear. The World Health Organization (WHO) recommends a maximum consumption of 25 mg/kg/day (1.8 g/day for a 75 kg male) of propylene glycol when used as a food additive, but this limit does not address its use as a drug solvent. No maximum dose is recommended in the literature for intravenous therapy with propylene glycol. Intoxication occurs at much higher doses than the WHO dose limit and is exclusive to pharmacologic exposure. Propylene glycol toxicity includes the development of serum hyperosmolality, lactic acidosis, and kidney failure. It has been suggested that proximal tubular necrosis is the cause of acute kidney injury from propylene glycol. Along these lines, proximal tubular cell injury occurs in cultured human cells exposed to propylene glycol. Acute tubular necrosis was described with propylene glycol toxicity in a case of concomitant administration of intravenous lorazepam and trimethoprim sulfamethoxazole. Propylene glycol induced intoxication can also mimic sepsis or systemic inflammatory response syndrome (SIRS). Patients suspected of having sepsis with negative cultures should be evaluated for propylene glycol toxicity if they have been exposed to high dose lorazepam or other medications containing this solvent (PMID:17555487). Propylene glycol is an anticaking agent, antioxidant, dough strengthener, emulsifier, flavouring agent, formulation aid, humectant, solvent, preservative, stabiliser, hog/poultry scald agent, and surface active agent. It is found in foods such as roasted sesame seeds, oats, truffle and other mushrooms. (R)-(-)-1,2-Propanediol is a (R)-enantiomer of 1,2-Propanediol that produced from glucose in Escherichia coli expressing NADH-linked glycerol dehydrogenase genes[1]. (R)-(-)-1,2-Propanediol is a (R)-enantiomer of 1,2-Propanediol that produced from glucose in Escherichia coli expressing NADH-linked glycerol dehydrogenase genes[1].

Dimercaprol

C3H8OS2 (124.0017)

Dimercaprol is a traditional chelating agent developed by British biochemists at Oxford University during World War II. It was developed as an experimental antidote against the arsenic-based poison gas Lewisite. It has been used clinically since 1949 in arsenic, cadmium and mercury poisoning. In addition, it has in the past been used for the treatment of Wilsons disease, a genetic disorder in which the body tends to retain copper. Dimercaprol is a potentially toxic drug, and its use may be accompanied by multiple side effects. V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AB - Antidotes D064449 - Sequestering Agents > D002614 - Chelating Agents

Phosphatidyl glycerol

C6H15O8P (246.0505)

D-4'-Phosphopantothenate

C9H18NO8P (299.077)

D-4-Phosphopantothenate is a product of the enzyme pantothenate kinase [EC 2.7.1.33] and is involved in the pantothenate and CoA biosynthesis pathway (KEGG). D-4-Phosphopantothenate is an intermediate in coenzyme A (CoA) biosynthesis pathway. Coenzyme A is a cofactor of ubiquitous occurrence in plants, bacteria, and animals. It is needed in a large number of enzymatic reactions central to intermediary metabolism, including the oxidation of fatty acids, carbohydrates, and amino acids.

Diadenosine pentaphosphate

C20H29N10O22P5 (916.0146)

Diadenosine pentaphosphate (AP5A) is a diadenosine polyphosphate. Diadenosine polyphosphates (APnAs, n = 3-6) are a family of endogenous vasoactive purine dinucleotides which have been isolated from thrombocytes. APnAs have been demonstrated to be involved in the control of vascular tone as well as the growth of vascular smooth muscle cells and hence, possibly, in atherogenesis. APnAs isolated substances are Ap3A, Ap4A, Ap5A, and Ap6A. APnAs are naturally occurring substances that facilitate tear secretion; they are released from the corneal epithelium, they stimulate tear production and therefore they may be considered as physiological modulators of tear secretion. The APnAs were discovered in the mid-sixties in the course of studies on aminoacyl-tRNA synthetases (aaRS). APnAs have emerged as intracellular and extracellular signalling molecules implicated in the maintenance and regulation of vital cellular functions and become considered as second messengers. Great variety of physiological and pathological effects in mammalian cells was found to be associated with alterations of APnAs. APnAs are polyphosphated nucleotidic substances which are found in the CNS and are known to be released in a calcium-dependent manner from storage vesicles in brain synaptosomes. AP5A is a specific adenylate kinase inhibitor in the hippocampus, decreasing the rate of decomposition of ADP and the formation of ATP; a pathway that influences the availability of purines in the central nervous system. AP5A in nanomolar concentrations is found to significantly stimulate the proliferation of vascular smooth muscle cells. AP5A is a P2X agonist. The activation of nucleotide ion tropic receptors increases intracellular calcium concentration, resulting in calcium/calmodulin-dependent protein kinase II (CaMKII) activation. AP5A is an avid inhibitor of eosinophil-derived neurotoxin (EDN). EDN is a catalytically proficient member of the pancreatic ribonuclease superfamily secreted along with other eosinophil granule proteins during innate host defense responses and various eosinophil-related inflammatory and allergic diseases. The ribonucleolytic activity of EDN is central to its antiviral and neurotoxic activities and possibly to other facets of its biological activity. AP5A have been identified in human platelets and shown to be important modulator of cardiovascular function. AP5A is stored in synaptic vesicles and released upon nerve terminal depolarization. At the extracellular level, AP5A can stimulate presynaptic dinucleotide receptors. Responses to AP5A have been described in isolated synaptic terminals (synaptosomes) from several brain areas in different animal species, including man. Dinucleotide receptors are ligand-operated ion channels that allow the influx of cations into the terminals. These cations reach a threshold for N- and P/Q-type voltage-dependent calcium channels, which become activated. The activation of the dinucleotide receptor together with the activation of these calcium channels triggers the release of neurotransmitters. The ability of Ap5A to promote glutamate, GABA or acetylcholine release has been described. (PMID: 11212966, 12738682, 11810214, 9607303, 8922753, 10094777, 16401072, 16819989, 17721817, 17361116, 14502438) [HMDB] Diadenosine pentaphosphate (AP5A) is a diadenosine polyphosphate. Diadenosine polyphosphates (APnAs, n = 3-6) are a family of endogenous vasoactive purine dinucleotides which have been isolated from thrombocytes. APnAs have been demonstrated to be involved in the control of vascular tone as well as the growth of vascular smooth muscle cells and hence, possibly, in atherogenesis. APnAs isolated substances are Ap3A, Ap4A, Ap5A, and Ap6A. APnAs are naturally occurring substances that facilitate tear secretion; they are released from the corneal epithelium, they stimulate tear production and therefore they may be considered as physiological modulators of tear secretion. The APnAs were discovered in the mid-sixties in the course of studies on aminoacyl-tRNA synthetases (aaRS). APnAs have emerged as intracellular and extracellular signalling molecules implicated in the maintenance and regulation of vital cellular functions and become considered as second messengers. Great variety of physiological and pathological effects in mammalian cells was found to be associated with alterations of APnAs. APnAs are polyphosphated nucleotidic substances which are found in the CNS and are known to be released in a calcium-dependent manner from storage vesicles in brain synaptosomes. AP5A is a specific adenylate kinase inhibitor in the hippocampus, decreasing the rate of decomposition of ADP and the formation of ATP; a pathway that influences the availability of purines in the central nervous system. AP5A in nanomolar concentrations is found to significantly stimulate the proliferation of vascular smooth muscle cells. AP5A is a P2X agonist. The activation of nucleotide ion tropic receptors increases intracellular calcium concentration, resulting in calcium/calmodulin-dependent protein kinase II (CaMKII) activation. AP5A is an avid inhibitor of eosinophil-derived neurotoxin (EDN). EDN is a catalytically proficient member of the pancreatic ribonuclease superfamily secreted along with other eosinophil granule proteins during innate host defense responses and various eosinophil-related inflammatory and allergic diseases. The ribonucleolytic activity of EDN is central to its antiviral and neurotoxic activities and possibly to other facets of its biological activity. AP5A have been identified in human platelets and shown to be important modulator of cardiovascular function. AP5A is stored in synaptic vesicles and released upon nerve terminal depolarization. At the extracellular level, AP5A can stimulate presynaptic dinucleotide receptors. Responses to AP5A have been described in isolated synaptic terminals (synaptosomes) from several brain areas in different animal species, including man. Dinucleotide receptors are ligand-operated ion channels that allow the influx of cations into the terminals. These cations reach a threshold for N- and P/Q-type voltage-dependent calcium channels, which become activated. The activation of the dinucleotide receptor together with the activation of these calcium channels triggers the release of neurotransmitters. The ability of Ap5A to promote glutamate, GABA or acetylcholine release has been described. (PMID: 11212966, 12738682, 11810214, 9607303, 8922753, 10094777, 16401072, 16819989, 17721817, 17361116, 14502438). D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents

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]

(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic Acid

C20H32O4 (336.23)

(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic Acid, also known as Hepoxilin a3 or 8-EH-2, is classified as a member of the Hepoxilins. Hepoxilins are eicosanoids containing an oxirane group attached to the fatty acyl chain. (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic Acid is considered to be practically insoluble (in water) and acidic

Debromoaplysiatoxin

C32H48O10 (592.3247)

A member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is lacking the bromo substituent on the benzene ring at the position para to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. D009676 - Noxae > D011042 - Poisons > D008235 - Lyngbya Toxins D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins D009676 - Noxae > D002273 - Carcinogens

2-Hydroxyestrone

C18H22O3 (286.1569)

2-Hydroxyestrone (2-OHE1), also known as estra-1,3,5(10)-trien-2,3-diol-17-one, is an endogenous, naturally occurring catechol estrogen and a major metabolite of estrone and estradiol. 2-Hydroxyestrone belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Thus, 2-Hydroxyestrone is considered to be a steroid molecule. It is formed irreversibly from estrone in the liver and to a lesser extent in other tissues via 2-hydroxylation mediated by cytochrome P450 enzymes, mainly the CYP3A and CYP1A subfamilies. 2-OHE1 is the most abundant catechol estrogen in the body. 2-Hydroxyestrone is found in all vertebrates. Vertebrates, especially mammals, metabolizes estrogen into two major pathways and one minor. The two major pathways lead to 2-hydroxyestrone and 16a-hydroxyestrone (2-OHE1 and 16a OHE1, respectively). The minor pathway leads to 4-hydroxyestrone (4-OHE1). 2a-hydroxyestrone is considered to be the good steroid metabolite (PMID: 8943806) as 2-hydroxyestrone does not stimulate cell growth and it blocks the action of stronger estrogens that may be carcinogenic. 2-hydroxyestrone is not significantly uterotrophic, whereas other hydroxylated estrogen metabolites including 2-hydroxyestradiol, 16a-hydroxyestrone, estriol, 4-hydroxyestradiol, and 4-hydroxyestrone all are. A low urinary ratio of 2-hydroxyestrone to 16-alpha-hydroxyestrone is a strong predictor of breast cancer risk among women (PMID: 19502596). Estrone (also oestrone) is an estrogenic hormone secreted by the ovary. Its molecular formula is C18H22O2. estrone has a melting point of 254.5 degrees Celsius. estrone is one of the three estrogens, which also include estriol and estradiol. estrone is the least prevalent of the three hormones, estradiol being prevalent almost always in a female body, estriol being prevalent primarily during pregnancy. estrone sulfate is relevant to health and disease due to its conversion to estrone sulfate, a long-lived derivative of estrone. estrone sulfate acts as a pool of estrone which can be converted as needed to the more active estradiol. [HMDB] C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D000970 - Antineoplastic Agents

20alpha-Hydroxycholesterol

C27H46O2 (402.3498)

20 alpha-hydroxycholesterol participates in C21-Steroid hormone metabolism. 20 alpha-hydroxycholesterol is produced by the reaction between cholesterol and the enzyme, cholesterol monooxygenase (side-chain-cleaving) [EC:1.14.15.6]. [HMDB] 20 alpha-hydroxycholesterol participates in C21-Steroid hormone metabolism. 20 alpha-hydroxycholesterol is produced by the reaction between cholesterol and the enzyme, cholesterol monooxygenase (side-chain-cleaving) [EC:1.14.15.6]. 20(S)-hydroxyCholesterol (20α-Hydroxycholesterol) is an allosteric activator of the oncoprotein smoothened (Smo) that activates the hedgehog (Hh) signaling pathway with an EC50 of 3 μM in a gene transcription reporter assay using NIH3T3 cells[1][2].

Indole-5,6-quinone

C8H5NO2 (147.032)

Indole-5,6-quinone is involved in the tyrosine metabolism pathway. More specifically, indole-5,6-quinone is an intermediate in the production of melanin. Indole-5,6-quinone is produced from 5,6-dihydroxyindole by tyrosinase [EC:1.14.18.1]. [HMDB] Indole-5,6-quinone is involved in the tyrosine metabolism pathway. More specifically, indole-5,6-quinone is an intermediate in the production of melanin. Indole-5,6-quinone is produced from 5,6-dihydroxyindole by tyrosinase [EC:1.14.18.1].

3-CHLOROCATECHOL

C6H5ClO2 (143.9978)

D004791 - Enzyme Inhibitors

3-Butyn-1-ol

C4H6O (70.0419)

Hydroxymethylphosphonate

CH5O4P (111.9925)

Bretylium

C11H17BrN+ (242.0544)

Bretylium blocks the release of noradrenaline from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. The primary mode of action for bretylium is thought to be inhibition of voltage-gated K(+) channels. Recent evidence has shown that bretylium may also inhibit the Na,K-ATPase by binding to the extracellular K-site. C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents

Dihydrotachysterol

C28H46O (398.3548)

Dihydrotachysterol is only found in individuals that have used or taken this drug. It is a vitamin D that can be regarded as a reduction product of vitamin D2. [PubChem]Once hydroxylated to 25-hydroxydihydrotachysterol, the modified drug binds to the vitamin D receptor. The bound form of the vitamin D receptor serves as a transcriptional regulator of bone matrix proteins, inducing the expression of osteocalcin and suppressing synthesis of type I collagen. Vitamin D (when bound to the vitamin D receptor)stimulates the expression of a number of proteins involved in transporting calcium from the lumen of the intestine, across the epithelial cells and into blood. This stimulates intestinal calcium absorption and increases renal phosphate excretion. These are functions that are normally carried out by the parathyroid hormone. A - Alimentary tract and metabolism > A11 - Vitamins > A11C - Vitamin a and d, incl. combinations of the two > A11CC - Vitamin d and analogues D018977 - Micronutrients > D014815 - Vitamins > D004872 - Ergocalciferols D050071 - Bone Density Conservation Agents

Acetylhydrazine

C2H6N2O (74.048)

The acetylhydrazine metabolite was found to be much less cytotoxic than hydrazine in this hepatocyte inflammation model. (PMID: 18295292) In the pathogenesis of isoniazid-induced hepatic injury, cytochrome P450-dependent metabolic activation of the metabolite, acetylhydrazine (AcHz), is the crucial step. (PMID: 8852701) The mechanism of action of acetylphosphabenzide is likely to involve the formation of acetylhydrazine, capable of producing active electrophiles attacking DNA. (PMID: 9589859) D009676 - Noxae > D002273 - Carcinogens

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

Halofantrine

C26H30Cl2F3NO (499.1656)

Halofantrine is a drug used to treat malaria. It belongs to the phenanthrene class of compounds that includes quinine and lumefantrine. It appears to inhibit polymerisation of heme molecules (by the parasite enzyme heme polymerase), resulting in the parasite being poisoned by its own waste. Halofantrine has been shown to preferentially block open and inactivated HERG channels leading to some degree of cardiotoxicity. P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent

Methacycline

C22H22N2O8 (442.1376)

Methacycline is only found in individuals that have used or taken this drug. It is a broad-spectrum semisynthetic antibiotic related to tetracycline but excreted more slowly and maintaining effective blood levels for a more extended period. [PubChem]Methacycline, a tetracycline antibiotic, is a protein synthesis inhibitors, inhibiting the binding of aminoacyl-tRNA to the mRNA-ribosome complex. Methacycline inhibits cell growth by inhibiting translation. It binds to the 16S part of the 30S ribosomal subunit and prevents the amino-acyl tRNA from binding to the A site of the ribosome. The binding is reversible in nature. Tetracyclines also have been found to inhibit matrix metalloproteinases. This mechanism does not add to their antibiotic effects, but has led to extensive research on chemically modified tetracyclines or CMTs (like incyclinide) for the treatmet of rosacea, acne, and various types of neoplasms. J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01A - Tetracyclines > J01AA - Tetracyclines C784 - Protein Synthesis Inhibitor > C1595 - Tetracycline Antibiotic D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic

Previtamin D3

C27H44O (384.3392)

Previtamin D3 is an intermediate in the production of Vitamin D. [HMDB] Previtamin D3 is an intermediate in the production of Vitamin D.

Bithionol

C12H6Cl4O2S (353.8843)

CONFIDENCE standard compound; INTERNAL_ID 1364; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5307; ORIGINAL_PRECURSOR_SCAN_NO 5304 CONFIDENCE standard compound; INTERNAL_ID 1364; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5340; ORIGINAL_PRECURSOR_SCAN_NO 5338 CONFIDENCE standard compound; INTERNAL_ID 1364; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5314; ORIGINAL_PRECURSOR_SCAN_NO 5313 CONFIDENCE standard compound; INTERNAL_ID 1364; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5289; ORIGINAL_PRECURSOR_SCAN_NO 5286 CONFIDENCE standard compound; INTERNAL_ID 1364; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5359; ORIGINAL_PRECURSOR_SCAN_NO 5357 CONFIDENCE standard compound; INTERNAL_ID 1364; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5336; ORIGINAL_PRECURSOR_SCAN_NO 5335 D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use > D10AB - Preparations containing sulfur P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02B - Antitrematodals D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent

grams iodine

I3K (419.6771)

D006401 - Hematologic Agents > D003029 - Coagulants > D006490 - Hemostatics D009676 - Noxae > D007509 - Irritants D004396 - Coloring Agents

cefuroxime axetil

C20H22N4O10S (510.1057)

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

24-Methylenecycloartan-3-ol

C31H52O (440.4018)

24-methylenecycloartan-3-ol belongs to cycloartanols and derivatives class of compounds. Those are steroids containing a cycloartanol moiety. 24-methylenecycloartan-3-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 24-methylenecycloartan-3-ol can be found in a number of food items such as oregon yampah, common persimmon, pineapple, and climbing bean, which makes 24-methylenecycloartan-3-ol a potential biomarker for the consumption of these food products.

Ptaerochromenol

C15H14O5 (274.0841)

Candletoxin A

C35H44O9 (608.2985)

Strigol

C19H22O6 (346.1416)

Strigol is found in corn. Strigol is a constituent of the root of Gossypium hirsutum (cotton) Strigolactones are plant hormones that have been implicated in inhibition of shoot branching. Strigolactones are carotenoid-derived and trigger germination of parasitic plant seeds (for example striga from which they gained their name) and stimulate symbiotic mycorrhizal fungi. Strigolactones contain a labile ether bond that is easily hydrolysed in the rhizosphere meaning that there is a large concentration gradient between areas near the root and those further away. Constituent of the root of Gossypium hirsutum (cotton)

Marckine

C29H37N3O3 (475.2835)

PSF-A

C23H28O10 (464.1682)

PSF-A is found in root vegetables. PSF-A is a constituent of Polymnia sonchifolia (yacon) Constituent of Polymnia sonchifolia (yacon). PSF-A is found in root vegetables.

(R)-Pronuciferine

C19H21NO3 (311.1521)

Alkaloid from Nelumbo nucifera (East India lotus). (R)-Pronuciferine is found in many foods, some of which are poppy, coffee and coffee products, sacred lotus, and cherimoya. (R)-Pronuciferine is found in cherimoya. (R)-Pronuciferine is an alkaloid from Nelumbo nucifera (East India lotus

(+)-alpha-Carene

C10H16 (136.1252)

(+)-alpha-Carene is found in herbs and spices. (+)-alpha-Carene is widespread plant product, found especially in turpentine oils (from Pinus species) and oil of galbanu Isolated from root oil of Kaempferia galanga. (-)-alpha-Carene is found in many foods, some of which are pummelo, cumin, herbs and spices, and sweet orange.

trans-Ocimene

C10H16 (136.1252)

trans-Ocimene is found in allspice. trans-Ocimene is a constituent of the pheromones of Anastrepha suspensa, Euploea tulliolus koxinga, and Labidus species (CCD). Ocimene refers to several isomeric hydrocarbons. The ocimenes are monoterpenes found within a variety of plants and fruits. alpha-Ocimene and the two beta-ocimenes differ in the position of the isolated double bond: it is terminal in the alpha-isomer. alpha-Ocimene is 3,7-dimethyl-1,3,7-octatriene. beta-Ocimene is 3,7-dimethyl-1,3,6-octatriene. beta-Ocimene exists in two stereoisomeric forms, cis and trans, with respect to the central double bond. The ocimenes are often found naturally as mixtures of the various forms. The mixture (as well as the pure compounds) is an oil with a pleasant odour and it is used in perfumery. Constituent of the pheromones of Anastrepha suspensa, Euploea tulliolus koxinga and Labidus subspecies [CCD]

Aucaparin

C14H14O3 (230.0943)

Aucuparin, also known as 3,5-dimethoxy-(1,1-biphenyl)-4-ol or 2,6-dimethoxy-4-phenylphenol, belongs to biphenyls and derivatives class of compounds. Those are organic compounds containing to benzene rings linked together by a C-C bond. Aucuparin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Aucuparin can be found in loquat and rowanberry, which makes aucuparin a potential biomarker for the consumption of these food products.

Ethyl 2Z,4E-decadienoic acid

C12H20O2 (196.1463)

Constituent of odoriferous principle of Bartlett pearsand is) also present in fresh apple, Vitis subspecies, quince and spineless monkey orange (Strychnos madagasc). Flavouring agent. Pear ester is found in pomes, fruits, and pear. Ethyl 2Z,4E-decadienoic acid is a flavouring material.

Gentisein

C13H8O5 (244.0372)

Gentisein is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol. Gentisein is a natural product found in Hypericum scabrum, Cratoxylum formosum, and other organisms with data available. A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7. Gentisein is found in alcoholic beverages. Gentisein is isolated from Gentiana lutea (yellow gentian Gentisein (NSC 329491), the major metabolite of Mangiferin, shows the most potent serotonin uptake inhibition with an IC50 value of 4.7 μM[1][2]. Gentisein (NSC 329491), the major metabolite of Mangiferin, shows the most potent serotonin uptake inhibition with an IC50 value of 4.7 μM[1][2]. Gentisein (NSC 329491), the major metabolite of Mangiferin, shows the most potent serotonin uptake inhibition with an IC50 value of 4.7 μM[1][2].

Mesuaxanthone B

C13H8O5 (244.0372)

A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 5 and 6.

Psorospermin

C19H16O6 (340.0947)

An organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by a hydroxy group at position 10, a methoxy group at position 5 nad a 2-methyloxiran-2-yl group at position 2.

Irisolidone

C17H14O6 (314.079)

Irisolidone is a major isoflavone found in Pueraria lobata flowers. Irisolidone exhibits potent hepatoprotective activity. Irisolidone shows the high efficacy for volume-regulated anion channels (VRAC) blockade (IC50=9.8 μM)[1][2][3]. Irisolidone is a major isoflavone found in Pueraria lobata flowers. Irisolidone exhibits potent hepatoprotective activity. Irisolidone shows the high efficacy for volume-regulated anion channels (VRAC) blockade (IC50=9.8 μM)[1][2][3].

(+)-galbacin

C20H20O5 (340.1311)

Acronine

C20H19NO3 (321.1365)

C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product An alkaloid antineoplastic agent isolated from Acronychia baueri. D000970 - Antineoplastic Agents C1907 - Drug, Natural Product Same as: D02378

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].

Ginkgoic acid

C22H34O3 (346.2508)

Constituent of Ginkgo biloba (ginkgo) and minor constituent of cashew nut shell. Ginkgoic acid is found in many foods, some of which are ginkgo nuts, nuts, cashew nut, and fats and oils. Ginkgoic acid is found in cashew nut. Ginkgoic acid is a constituent of Ginkgo biloba (ginkgo) and minor constituent of cashew nut shell. D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates Ginkgolic Acid is a natural compound that inhibits SUMOylation with an IC50 of 3.0 μM in in vitro assay. Ginkgolic Acid is a natural compound that inhibits SUMOylation with an IC50 of 3.0 μM in in vitro assay.

Surinamensin

C22H28O6 (388.1886)

Bispyribac

C19H18N4O8 (430.1125)

D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; INTERNAL_ID 162; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4218; ORIGINAL_PRECURSOR_SCAN_NO 4215 CONFIDENCE standard compound; INTERNAL_ID 162; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4230; ORIGINAL_PRECURSOR_SCAN_NO 4228 CONFIDENCE standard compound; INTERNAL_ID 162; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4222; ORIGINAL_PRECURSOR_SCAN_NO 4220 CONFIDENCE standard compound; INTERNAL_ID 162; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8980; ORIGINAL_PRECURSOR_SCAN_NO 8978 CONFIDENCE standard compound; INTERNAL_ID 162; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4228; ORIGINAL_PRECURSOR_SCAN_NO 4226 CONFIDENCE standard compound; INTERNAL_ID 162; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9013; ORIGINAL_PRECURSOR_SCAN_NO 9011 CONFIDENCE standard compound; INTERNAL_ID 162; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8981; ORIGINAL_PRECURSOR_SCAN_NO 8979 CONFIDENCE standard compound; INTERNAL_ID 162; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4239; ORIGINAL_PRECURSOR_SCAN_NO 4235 CONFIDENCE standard compound; INTERNAL_ID 162; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4236; ORIGINAL_PRECURSOR_SCAN_NO 4234 INTERNAL_ID 162; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9005; ORIGINAL_PRECURSOR_SCAN_NO 9003 CONFIDENCE standard compound; INTERNAL_ID 162; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9005; ORIGINAL_PRECURSOR_SCAN_NO 9003 CONFIDENCE standard compound; INTERNAL_ID 162; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9025; ORIGINAL_PRECURSOR_SCAN_NO 9024 CONFIDENCE standard compound; INTERNAL_ID 162; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9031; ORIGINAL_PRECURSOR_SCAN_NO 9028

2,6-Dinitrotoluene

C7H6N2O4 (182.0328)

m-Fluoroaniline

C6H6FN (111.0484)

THTA

C6H10O2S (146.0401)

8-Bromoadenosine

C10H12BrN5O4 (345.0073)

8-Bromoadenosine is an adenosine analog. Adenosine analogs mostly act as smooth muscle vasodilators and have also been shown to inhibit cancer progression. Its popular products are adenosine phosphate, Acadesine (HY-13417), Clofarabine (HY-A0005), Fludarabine phosphate (HY-B0028) and Vidarabine (HY-B0277)[1].

Fluorobenzene

C6H5F (96.0375)

BQ 485

C35H44N6O5 (628.3373)

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.

1,3,5-Trichloro-2-methoxybenzene

C7H5Cl3O (209.9406)

1,3,5-Trichloro-2-methoxybenzene is found in alcoholic beverages. Off-odour component found in foods etc. Responsible for cork taint in wine

FA 7:1

C7H12O2 (128.0837)

heliomycin

C22H16O6 (376.0947)

C254 - Anti-Infective Agent > C258 - Antibiotic

3-Buten-1-amine

C4H9N (71.0735)

Quercetin 7-glucoside

C21H20O12 (464.0955)

Quercetin 7-glucoside, also known as quercimeritrin, is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Quercetin 7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 7-glucoside can be found in a number of food items such as roman camomile, okra, dandelion, and cottonseed, which makes quercetin 7-glucoside a potential biomarker for the consumption of these food products. Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1]. Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1].

TG(8:0/8:0/8:0)

C27H50O6 (470.3607)

TG(8:0/8:0/8:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(8:0/8:0/8:0) is made up of one octanoyl(R1), one octanoyl(R2), and one octanoyl(R3). It is used in bakery products. Carrier for essential oils and flavours. Glycerol trioctanoate is found in cereals and cereal products. D010592 - Pharmaceutic Aids > D014677 - Pharmaceutical Vehicles > D005079 - Excipients Same as: D01587 Tricaprilin (Trioctanoin) is used in study for patients with mild to moderate Alzheimer's disease and has a role as an anticonvulsant and a plant metabolite[1][2].

Tannic acid

C76H52O46 (1700.173)

Clarifying agent for beer and wine; flavour enhancer, colour modifier, pH control agent. Permitted boiler water additive in generation of steam for use in food contact processes Same as: D01959 Tannic acid is a novel hERG channel blocker with IC50 of 3.4 μM. Tannic acid is a novel hERG channel blocker with IC50 of 3.4 μM.

Luliconazole

C14H9Cl2N3S2 (352.9615)

D - Dermatologicals > D01 - Antifungals for dermatological use > D01A - Antifungals for topical use > D01AC - Imidazole and triazole derivatives D000890 - Anti-Infective Agents > D000935 - Antifungal Agents C254 - Anti-Infective Agent > C514 - Antifungal Agent Same as: D01980

m-Chlorophenylbiguanide

C8H10ClN5 (211.0625)

D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D007004 - Hypoglycemic Agents > D001645 - Biguanides

2-Methyl-5-hydroxytryptamine

C11H14N2O (190.1106)

2-Methyl-5-HT (2-Methyl-5-hydroxytryptamine) is a potent and selective 5-HT3 receptor agonist. 2-Methyl-5-HT is shown to display anti-depressive-like effects[1].

4,4-dinitrostilbene-2,2-disulfonic acid

C14H10N2O10S2 (429.9777)

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

Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

C22H21NO3 (347.1521)

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

N-(6-Cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-methylethanesulfonamide

C15H20N2O4S (324.1144)

D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D049990 - Membrane Transport Modulators

Cetiedil

C20H31NO2S (349.2075)

C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D006401 - Hematologic Agents > D000986 - Antisickling Agents ATC code: C04AX26

Correolide

C40H52O16 (788.3255)

D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D049990 - Membrane Transport Modulators

Selachyl alcohol

C21H42O3 (342.3134)

Hydroxychlor

C14H11Cl3O2 (315.9825)

Mirex

C10Cl12 (539.6262)

Mirex is a chlorinated hydrocarbon that was commercialized as an insecticide and later banned because of its impact on the environment. This white crystalline odorless solid is a derivative of cyclopentadiene. It was popularized to control fire ants but by virtue of its chemical robustness and lipophilicity it was recognized as a bioaccumulative pollutant. Ironically, the spread of the red imported fire ant was actually encouraged by the use of Mirex, which also kills native ants that are highly competitive with the fire ants. The United States Environmental Protection Agency prohibited its use in 1976.

Aurin

C19H14O3 (290.0943)

Dimethylstilbestrol

C16H16O2 (240.115)

Benzo[ghi]perylene

C22H12 (276.0939)

1,2-Dimethylnaphthalene

C12H12 (156.0939)

2,2',3,3',6,6'-Hexachlorobiphenyl

C12H4Cl6 (357.8444)

D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls

4-Nitrotoluene

C7H7NO2 (137.0477)

P-nitrotoluene appears as a yellow liquid with a weak aromatic odor. Toxic. Insoluble in water. Combustible but may take some effort to ignite. Produces toxic oxides of nitrogen when burned. In a spill, immediate steps should be taken to limit its spread to the environment. Can easily penetrate the soil and contaminate groundwater or nearby streams. Used to make other chemicals. 4-Nitrotoluene is an organic compound with the chemical formula C7H7NO2. It is a yellowish liquid or solid, depending on the temperature, and has a characteristic aromatic odor. This compound is primarily used in industrial applications, such as in the production of dyes, pesticides, and other chemicals. In terms of its toxicity to humans: Acute Toxicity: 4-Nitrotoluene can enter the body through inhalation, skin contact, and ingestion. Acute exposure can lead to irritation of the eyes and skin, headaches, dizziness, nausea, vomiting, and liver damage. Chronic Toxicity: Prolonged exposure to 4-nitrotoluene can result in more severe health issues, including damage to the liver and kidneys, effects on the central nervous system, and a potential risk of cancer. Environmental and Health Impact: 4-Nitrotoluene can be found in water and soil, posing a risk to aquatic life. It can also accumulate in the food chain. Due to its toxicity and potential health risks, 4-nitrotoluene is typically subject to strict control and regulation, especially in industrial settings. Appropriate safety measures, such as wearing personal protective equipment and following safe operating procedures, are necessary when handling this chemical.

19-Norprogesterone

C20H28O2 (300.2089)

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

RifamycinS

C37H45NO12 (695.2942)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D012294 - Rifamycins Rifamycin S, a quinone, is an antibiotic against Gram-positive bacteria (including MRSA). Rifamycin S is the oxidized forms of a reversible oxidation-reduction system involving two electrons. Rifamycin S generates reactive oxygen species (ROS) and inhibits microsomal lipid peroxidation. Rifamycin S can be used for tuberculosis and leprosy[1][2][3].

Ethyl-4,4-dichlorobenzilate

C16H14Cl2O3 (324.032)

2,2'-Methylenediphenol

C13H12O2 (200.0837)

CONFIDENCE standard compound; INTERNAL_ID 860; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4380; ORIGINAL_PRECURSOR_SCAN_NO 4378 CONFIDENCE standard compound; INTERNAL_ID 860; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4391; ORIGINAL_PRECURSOR_SCAN_NO 4390 CONFIDENCE standard compound; INTERNAL_ID 860; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4432; ORIGINAL_PRECURSOR_SCAN_NO 4427 CONFIDENCE standard compound; INTERNAL_ID 860; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4033; ORIGINAL_PRECURSOR_SCAN_NO 4030 CONFIDENCE standard compound; INTERNAL_ID 860; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4411; ORIGINAL_PRECURSOR_SCAN_NO 4406 CONFIDENCE standard compound; INTERNAL_ID 860; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4412; ORIGINAL_PRECURSOR_SCAN_NO 4408

5,6-DHET

C20H34O4 (338.2457)

5,6-DHET is an epoxide intermediate in the oxygenation of arachidonic acid by hepatic monooxygenases pathway. 5,6-DHET is the hydrolysis metabolite of cis-5(6)Epoxy-cis-8,11,14-eicosatrienoic acid by epoxide hydrolases. Many drugs, chemicals, and endogenous compounds are oxygenated in mammalian tissues and in some instances reactive and potentially toxic or carcinogenic epoxides are formed. Naturally occurring olefins may also be oxygenated by mammalian enzymes. The most well known are lipoxygenases and microsomal cytochrome P-450-linked monooxygenases. The epoxides may be chemically labile or may be enzymatically hydrolyzed. When arene or olefinic epoxides are formed by microsomal P-450-linked monooxygenases, they are often rapidly converted to less reactive trans-diols through the action of microsomal epoxide hydrolases. (PMID: 6801052, 6548162) [HMDB] 5,6-DHET is an epoxide intermediate in the oxygenation of arachidonic acid by hepatic monooxygenases pathway. 5,6-DHET is the hydrolysis metabolite of cis-5(6)Epoxy-cis-8,11,14-eicosatrienoic acid by epoxide hydrolases. Many drugs, chemicals, and endogenous compounds are oxygenated in mammalian tissues and in some instances reactive and potentially toxic or carcinogenic epoxides are formed. Naturally occurring olefins may also be oxygenated by mammalian enzymes. The most well known are lipoxygenases and microsomal cytochrome P-450-linked monooxygenases. The epoxides may be chemically labile or may be enzymatically hydrolyzed. When arene or olefinic epoxides are formed by microsomal P-450-linked monooxygenases, they are often rapidly converted to less reactive trans-diols through the action of microsomal epoxide hydrolases. (PMID: 6801052, 6548162).

coelenterazine

C26H21N3O3 (423.1583)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents

CE(18:2(9Z,12Z))

C45H76O2 (648.5845)

Cholesteryl linoleic acid is a cholesteryl ester. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). Cholesteryl linoleate is contained in low density lipoprotein and atherosclerotic lesions. The oxidation products of cholesteryl linoleate may cause chronic inflammatory processes. (PMID 9684755, 11950694) [HMDB] Cholesteryl linoleic acid is a cholesteryl ester. A cholesteryl ester is an ester of cholesterol. Fatty acid esters of cholesterol constitute about two-thirds of the cholesterol in the plasma. Cholesterol is a sterol (a combination steroid and alcohol) and a lipid found in the cell membranes of all body tissues, and transported in the blood plasma of all animals. The accumulation of cholesterol esters in the arterial intima (the innermost layer of an artery, in direct contact with the flowing blood) is a characteristic feature of atherosclerosis. Atherosclerosis is a disease affecting arterial blood vessels. It is a chronic inflammatory response in the walls of arteries, in large part to the deposition of lipoproteins (plasma proteins that carry cholesterol and triglycerides). Cholesteryl linoleate is contained in low density lipoprotein and atherosclerotic lesions. The oxidation products of cholesteryl linoleate may cause chronic inflammatory processes. (PMID 9684755, 11950694). Cholesteryl linoleate is shown to be the major cholesteryl ester contained in LDL and atherosclerotic lesions.

Barbamide

C20H23Cl3N2O2S (460.0546)

Tubulysin B

C42H63N5O10S (829.4295)

Benzeneacetonitrile

C8H7N (117.0578)

Isolated from oil of garden cress (Lepidium sativum) and other plant oils. Benzeneacetonitrile is found in many foods, some of which are peppermint, garden tomato (variety), papaya, and kohlrabi. Benzeneacetonitrile is found in garden cress. Benzeneacetonitrile is isolated from oil of garden cress (Lepidium sativum) and other plant oils.

5-(3-Methyl-1-triazeno)imidazole-4-carboxamide

C5H8N6O (168.076)

D009676 - Noxae > D000477 - Alkylating Agents

Aplysiatoxin

C32H47BrO10 (670.2352)

The parent member of the class of aplysiatoxins. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. D009676 - Noxae > D011042 - Poisons > D008235 - Lyngbya Toxins D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins

alpha-Bisabolol oxide A

C15H26O2 (238.1933)

Constituent of Matricaria chamomilla (German chamomile). alpha-Bisabolol oxide A is found in many foods, some of which are herbs and spices, fats and oils, tea, and german camomile. alpha-Bisabolol oxide A is found in fats and oils. alpha-Bisabolol oxide A is a constituent of Matricaria chamomilla (German chamomile). Bisabolol oxide A possesses antihyperalgesic and antiedematous effects with oral activity[1].

alpha-Bergamotene

C15H24 (204.1878)

Constituent of oils of carrot (Daucus carota), bergamot (Citrus bergamia), also lime (Citrus aurantifolia), citron (Citrus medica) and cottonseed oil (Gossypium hirsutum). alpha-Bergamotene is found in many foods, some of which are fats and oils, sweet basil, sweet orange, and lemon. alpha-Bergamotene is found in carrot. alpha-Bergamotene is a constituent of oils of carrot (Daucus carota), bergamot (Citrus bergamia), also lime (Citrus aurantifolia), citron (Citrus medica) and cottonseed oil (Gossypium hirsutum).

Antibiotic PS 5

C13H18N2O4S (298.0987)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D013845 - Thienamycins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams

alpha-Cyperene

C15H24 (204.1878)

Isolated from Cyperus rotundus (nutgrass) and other plants. alpha-Cyperene is found in burdock and root vegetables. alpha-Cyperene is found in burdock. alpha-Cyperene is isolated from Cyperus rotundus (nutgrass) and other plant

Furanone A

C4H4O2 (84.0211)

Furanone a, also known as alpha-Crotonolactone or 2-Furanone, is classified as a member of the butenolides. Butenolides are dihydrofurans with a carbonyl group at the C2 carbon atom. Furanone a is considered to be a soluble (in water) and an extremely weak acidic compound. Furanone a can be found in feces. D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D019440 - Anti-Obesity Agents > D001067 - Appetite Depressants

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

endrin

C12H8Cl6O (377.8706)

D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals

3-aminoalanine

C3H8N2O2 (104.0586)

A diamino acid that is alanine in which one of the hydrogens of the methyl group is replaced by an amino group. KEIO_ID D037

lactaldehyde

C3H6O2 (74.0368)

A member of the class of propanals obtained by the reduction of the carboxylic group of lactic acid (2-hydroxypropanoic acid).

Isodiprene

C10H16 (136.1252)

Saikosaponin H

C48H78O17 (926.5239)

alpha-Carene

C10H16 (136.1252)

Carene is a colorless liquid with a sweet, turpentine-like odor. Floats on water. (USCG, 1999) Car-3-ene is a monoterpene. It derives from a hydride of a carane. 3-Carene is a natural product found in Nepeta nepetella, Xylopia aromatica, and other organisms with data available. See also: Cannabis sativa subsp. indica top (part of). alpha-Carene is found in allspice. alpha-Carene is a flavouring ingredient.Carene, or delta-3-carene, is a bicyclic monoterpene which occurs naturally as a constituent of turpentine, with a content as high as 42\\% depending on the source. Carene has a sweet and pungent odor. It is not soluble in water, but miscible with fats and oils Flavouring ingredient

Methyl_cinnamate

C10H10O2 (162.0681)

Methyl cinnamate is a methyl ester resulting from the formal condensation of methyl cinnamic acid with methanol. It is found naturally in the essential oils of Alpinia and Basil leaf oil, and widely used in the flavor and perfume industries. It has a role as a flavouring agent, a fragrance, an insect attractant, a volatile oil component and an anti-inflammatory agent. It is a methyl ester and an alkyl cinnamate. Methyl cinnamate is a natural product found in Melaleuca viridiflora, Alpinia formosana, and other organisms with data available. Methyl cinnamate is a metabolite found in or produced by Saccharomyces cerevisiae. The E (trans) isomer of methyl cinnamate. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1]. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1]. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1].

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

Methyl cinnamate

C10H10O2 (162.0681)

Methyl cinnamate is found in ceylan cinnamon. Methyl cinnamate occurs in essential oils e.g. from Ocimum and Alpinia species Also present in various fruits, e.g. guava, feijoa, strawberry. Methyl cinnamate is a flavouring agent.Methyl cinnamate is the methyl ester of cinnamic acid and is a white or transparent solid with a strong, aromatic odor. It is found naturally in a variety of plants, including in fruits, like strawberry, and some culinary spices, such as Sichuan pepper and some varieties of basil. Eucalyptus olida has the highest known concentrations of methyl cinnamate (98\\\\\%) with a 2-6\\\\\% fresh weight yield in the leaf and twigs. Occurs in essential oils e.g. from Ocimum and Alpinia subspecies Also present in various fruits, e.g. guava, feijoa, strawberry. Flavouring agent Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1]. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1]. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1].

sn-glycero-3-Phosphoethanolamine

C5H14NO6P (215.0559)

Sn-glycero-3-phosphoethanolamine is a substrate for: Lysoplasmalogenase. Glycerophosphoethanolamine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=1190-00-7 (retrieved 2024-07-25) (CAS RN: 1190-00-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

3beta-24-Methylenecycloartan-3-ol

C31H52O (440.4018)

3beta-24-Methylenecycloartan-3-ol is a constituent of rice bran oil. Constituent of rice bran oil

cis-Ocimene

C10H16 (136.1252)

Ocimene refers to several isomeric hydrocarbons. The ocimenes are monoterpenes found within a variety of plants and fruits. alpha-Ocimene and the two beta-ocimenes differ in the position of the isolated double bond: it is terminal in the alpha isomer. alpha-Ocimene is 3,7-dimethyl-1,3,7-octatriene. beta-Ocimene is 3,7-dimethyl-1,3,6-octatriene. beta-Ocimene exists in two stereoisomeric forms, cis and trans, with respect to the central double bond. The ocimenes are often found naturally as mixtures of the various forms. The mixture (as well as the pure compounds) is an oil with a pleasant odor. It is used in perfumery. cis-beta-Ocimene is found in many foods, some of which are cornmint, sweet orange, sweet basil, and common sage. cis-Ocimene is found in allspice. Ocimene refers to several isomeric hydrocarbons. The ocimenes are monoterpenes found within a variety of plants and fruits. alpha-Ocimene and the two beta-ocimenes differ in the position of the isolated double bond: it is terminal in the alpha isomer. alpha-Ocimene is 3,7-dimethyl-1,3,7-octatriene. beta-Ocimene is 3,7-dimethyl-1,3,6-octatriene. beta-Ocimene exists in two stereoisomeric forms, cis and trans, with respect to the central double bond. The ocimenes are often found naturally as mixtures of the various forms. The mixture (as well as the pure compounds) is an oil with a pleasant odor. It is used in perfumery. (Wikipedia

Quercimeritrin

C21H20O12 (464.0955)

Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1]. Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1].

Luteolin 7-galactoside

C21H20O11 (448.1006)

Luteolin 7-galactoside is found in fruits. Luteolin 7-galactoside is isolated from Capsella bursa-pastoris (shepherds purse). Isolated from Capsella bursa-pastoris (shepherds purse). Luteolin 7-galactoside is found in herbs and spices and fruits.

(+)-Lithospermic acid

C27H22O12 (538.1111)

(-)-Sparteine

C15H26N2 (234.2096)

C - Cardiovascular system > C01 - Cardiac therapy > C01B - Antiarrhythmics, class i and iii > C01BA - Antiarrhythmics, class ia D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D012102 - Reproductive Control Agents > D010120 - Oxytocics (-)-Sparteine is a natural alkaloid isolated from beans. (-)-Sparteine is a natural alkaloid isolated from beans.

N-(N-(N-((Hexahydro-1H-azepin-1-yl)carbonyl)-L-leucyl)-D-tryptophyl)-D-tryptophan

C35H44N6O5 (628.3373)

beta,beta-Dimethylacrylshikonin

C21H22O6 (370.1416)

(Rac)-Arnebin 1 ((Rac)-β,β-Dimethylacrylalkannin) is the racemate of β,β-Dimethylacrylalkannin and/or β,β-Dimethylacrylshikonin. β,β-Dimethylacrylalkannin and β,β-Dimethylacrylshikonin are napthoquinones isolated from Arnebia nobilis. β,β-Dimethylacrylshikonin has anti-tumor activity[1]. (Rac)-Arnebin 1 ((Rac)-β,β-Dimethylacrylalkannin) is the racemate of β,β-Dimethylacrylalkannin and/or β,β-Dimethylacrylshikonin. β,β-Dimethylacrylalkannin and β,β-Dimethylacrylshikonin are napthoquinones isolated from Arnebia nobilis. β,β-Dimethylacrylshikonin has anti-tumor activity[1]. (Rac)-Arnebin 1 ((Rac)-β,β-Dimethylacrylalkannin) is the racemate of β,β-Dimethylacrylalkannin and/or β,β-Dimethylacrylshikonin. β,β-Dimethylacrylalkannin and β,β-Dimethylacrylshikonin are napthoquinones isolated from Arnebia nobilis. β,β-Dimethylacrylshikonin has anti-tumor activity[1]. β,β-Dimethylacrylalkannin (Arnebin 1) is a napthoquinone isolated from Alkanna cappadocica , increases collagen and involucrin content in skin cells[1]. β,β-Dimethylacrylalkannin (Arnebin 1) is a napthoquinone isolated from Alkanna cappadocica , increases collagen and involucrin content in skin cells[1]. β,β-Dimethylacrylalkannin (Arnebin 1) is a napthoquinone isolated from Alkanna cappadocica , increases collagen and involucrin content in skin cells[1]. β,β-Dimethylacrylshikonin (Isoarnebin I) is a naphthoquinone derivative isolated from Lithospermum erythrorhizon Sieb. et Zucc. , promotes angiogenesis by inducing eNOS, VEGF and HIF-1α expression through the PI3K-dependent pathway.β,β-Dimethylacrylshikonin has anti-tumor activity[1]. β,β-Dimethylacrylshikonin (Isoarnebin I) is a naphthoquinone derivative isolated from Lithospermum erythrorhizon Sieb. et Zucc. , promotes angiogenesis by inducing eNOS, VEGF and HIF-1α expression through the PI3K-dependent pathway.β,β-Dimethylacrylshikonin has anti-tumor activity[1]. β,β-Dimethylacrylshikonin (Isoarnebin I) is a naphthoquinone derivative isolated from Lithospermum erythrorhizon Sieb. et Zucc. , promotes angiogenesis by inducing eNOS, VEGF and HIF-1α expression through the PI3K-dependent pathway.β,β-Dimethylacrylshikonin has anti-tumor activity[1].

cefuroxime axetil

C20H22N4O10S (510.1057)

Celestone

C22H29FO5 (392.1999)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D000893 - Anti-Inflammatory Agents

Chebulagic acid

C41H30O27 (954.0974)

D000970 - Antineoplastic Agents > D059003 - Topoisomerase Inhibitors > D059004 - Topoisomerase I Inhibitors D004791 - Enzyme Inhibitors > D016859 - Lipoxygenase Inhibitors Chebulagic acid is a COX-LOX dual inhibitor isolated from the fruits of Terminalia chebula Retz, on angiogenesis. Chebulagic acid is a M2 serine to asparagine 31 mutation (S31N) inhibitor and influenza antiviral. Chebulagic acid also against SARS-CoV-2 viral replication with an EC50 of 9.76 μM. Chebulagic acid is a COX-LOX dual inhibitor isolated from the fruits of Terminalia chebula Retz, on angiogenesis. Chebulagic acid is a M2 serine to asparagine 31 mutation (S31N) inhibitor and influenza antiviral. Chebulagic acid also against SARS-CoV-2 viral replication with an EC50 of 9.76 μM. Chebulagic acid is a COX-LOX dual inhibitor isolated from the fruits of Terminalia chebula Retz, on angiogenesis. Chebulagic acid is a M2 serine to asparagine 31 mutation (S31N) inhibitor and influenza antiviral. Chebulagic acid also against SARS-CoV-2 viral replication with an EC50 of 9.76 μM.

Coelenterazine

C26H21N3O3 (423.1583)

D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D049408 - Luminescent Agents

Dehydrodiisoeugenol

C20H22O4 (326.1518)

DL-Homocysteic acid

C4H9NO5S (183.0201)

Enhydrin

C23H28O10 (464.1682)

Methyl red

C15H15N3O2 (269.1164)

D004396 - Coloring Agents

Rifamycins

C37H45NO12 (695.2942)

Vanoxerine

C28H32F2N2O (450.2483)

D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018765 - Dopamine Uptake Inhibitors C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents D049990 - Membrane Transport Modulators

sn-Glycero-3-phosphocholine

[C8H21NO6P]+ (258.1106)

N-Acetylornithine

C7H14N2O3 (174.1004)

N-Acetylornithine is an intermediate in the enzymatic biosynthesis of the amino acid L-arginine from L-glutamate.

Irisolidone

C17H14O6 (314.079)

Irisolidone is a member of 4-methoxyisoflavones. Irisolidone is a natural product found in Dalbergia sissoo, Wisteria brachybotrys, and other organisms with data available. Irisolidone is a major isoflavone found in Pueraria lobata flowers. Irisolidone exhibits potent hepatoprotective activity. Irisolidone shows the high efficacy for volume-regulated anion channels (VRAC) blockade (IC50=9.8 μM)[1][2][3]. Irisolidone is a major isoflavone found in Pueraria lobata flowers. Irisolidone exhibits potent hepatoprotective activity. Irisolidone shows the high efficacy for volume-regulated anion channels (VRAC) blockade (IC50=9.8 μM)[1][2][3].

Ana B

C22H34O3 (346.2508)

Ginkgoic acid is a hydroxybenzoic acid. It is functionally related to a salicylic acid. Ginkgolic acid is a natural product found in Amphipterygium adstringens, Anacardium occidentale, and other organisms with data available. D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates Ginkgolic Acid is a natural compound that inhibits SUMOylation with an IC50 of 3.0 μM in in vitro assay. Ginkgolic Acid is a natural compound that inhibits SUMOylation with an IC50 of 3.0 μM in in vitro assay.

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].

Quercimeritrin

C21H20O12 (464.0955)

Quercetin 7-O-beta-D-glucoside is a quercetin O-glucoside in which a glucosyl residue is attached at position 7 of quercetin via a beta-glycosidic linkage. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of flavonols, a tetrahydroxyflavone and a quercetin O-glucoside. Quercimeritrin is a natural product found in Salix atrocinerea, Dendroviguiera sphaerocephala, and other organisms with data available. See also: Chamomile (part of). Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1]. Quercimeritrin, isolated from the leaves of Ixeridium dentatum, exhibits significant amylase activity[1].

3,4-Di-O-caffeoylquinic acid

C25H24O12 (516.1268)

Isochlorogenic acid b is a quinic acid. 3,4-Dicaffeoylquinic acid is a natural product found in Centaurea bracteata, Strychnos axillaris, and other organisms with data available. See also: Lonicera japonica flower (part of); Stevia rebaudiuna Leaf (part of). Isolated from coffee and maté. 3,4-Dicaffeoylquinic acid is found in many foods, some of which are robusta coffee, arabica coffee, coffee, and coffee and coffee products. 3,4-Di-O-caffeoylquinic acid is found in arabica coffee. 3,4-Di-O-caffeoylquinic acid is isolated from coffe 3,4-Dicaffeoylquinic acid (3,4-Di-O-caffeoylquinic acid), naturally isolated from Laggera alata, has antioxidative, DNA protective, neuroprotective and hepatoprotective properties. 3,4-Dicaffeoylquinic acid exerts apoptosis-mediated cytotoxicity and α-glucosidase inhibitory effects. 3,4-Dicaffeoylquinic acid possesses a unique mechanism of anti-influenza viral activity, that is, enhancing viral clearance by increasing TRAIL[1][2][3]. 3,4-Dicaffeoylquinic acid (3,4-Di-O-caffeoylquinic acid), naturally isolated from Laggera alata, has antioxidative, DNA protective, neuroprotective and hepatoprotective properties. 3,4-Dicaffeoylquinic acid exerts apoptosis-mediated cytotoxicity and α-glucosidase inhibitory effects. 3,4-Dicaffeoylquinic acid possesses a unique mechanism of anti-influenza viral activity, that is, enhancing viral clearance by increasing TRAIL[1][2][3].

3,4-Di-O-caffeoylquinic acid

C25H24O12 (516.1268)

Isochlorogenic acid b is a quinic acid. 3,4-Dicaffeoylquinic acid is a natural product found in Centaurea bracteata, Strychnos axillaris, and other organisms with data available. See also: Lonicera japonica flower (part of); Stevia rebaudiuna Leaf (part of). Isolated from coffee and maté. 3,4-Dicaffeoylquinic acid is found in many foods, some of which are robusta coffee, arabica coffee, coffee, and coffee and coffee products. 3,4-Di-O-caffeoylquinic acid is found in arabica coffee. 3,4-Di-O-caffeoylquinic acid is isolated from coffe 3,4-Dicaffeoylquinic acid (3,4-Di-O-caffeoylquinic acid), naturally isolated from Laggera alata, has antioxidative, DNA protective, neuroprotective and hepatoprotective properties. 3,4-Dicaffeoylquinic acid exerts apoptosis-mediated cytotoxicity and α-glucosidase inhibitory effects. 3,4-Dicaffeoylquinic acid possesses a unique mechanism of anti-influenza viral activity, that is, enhancing viral clearance by increasing TRAIL[1][2][3]. 3,4-Dicaffeoylquinic acid (3,4-Di-O-caffeoylquinic acid), naturally isolated from Laggera alata, has antioxidative, DNA protective, neuroprotective and hepatoprotective properties. 3,4-Dicaffeoylquinic acid exerts apoptosis-mediated cytotoxicity and α-glucosidase inhibitory effects. 3,4-Dicaffeoylquinic acid possesses a unique mechanism of anti-influenza viral activity, that is, enhancing viral clearance by increasing TRAIL[1][2][3].

trans-Piceid

C20H22O8 (390.1315)

Trans-piceid is a stilbenoid that is trans-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite, a potassium channel modulator, an anti-arrhythmia drug, a hepatoprotective agent, an antioxidant, a nephroprotective agent and a geroprotector. It is a stilbenoid, a polyphenol, a beta-D-glucoside and a monosaccharide derivative. It is functionally related to a trans-resveratrol. Polydatin, or Piceid, is a natural precursor and glycoside form of resveratrol with a monocrystalline structure. While it is isolated from the bark of *Picea sitchensis* or *Polygonum cuspidatum*, polydatin may be detected in grape, peanut, hop cones, red wines, hop pellets, cocoa-containing products, chocolate products and many daily diets. Polydatin possesses anti-inflammatory, immunoregulatory, anti-oxidative and anti-tumor activities. It is shown to mediate a cytotoxic action on colorectal cancer cells by inducing cell arrest and apoptosis. Polydatin is a natural product found in Vitis rupestris, Vitis labrusca, and other organisms with data available. trans-Piceid is found in alcoholic beverages. trans-Piceid is present in grapeskins and red wine. It is isolated from Polygonum cuspidatum (Japanese knotweed).Piceid is a stilbenoid glucoside and is a major resveratrol derivative in grape juices A stilbenoid that is trans-resveratrol substituted at position 3 by a beta-D-glucosyl residue. (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses. Polydatin (Standard) is the analytical standard of Polydatin. This product is intended for research and analytical applications. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses.

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.

Moroctic acid

C18H28O2 (276.2089)

alpha-Bergamotene

C15H24 (204.1878)

A sesquiterpene consisting of a bicyclo[3.1.1]hept-2-ene skeleton substituted at positions 2 and 6 by methyl groups and at position 6 by a 4-methylpent-3-en-1-yl group.

Benzyl cyanide

C8H7N (117.0578)

A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group.

dihydrouracil

C4H6N2O2 (114.0429)

COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2]. Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2].

Enhydrin

C23H28O10 (464.1682)

Pinobanksin

C15H12O5 (272.0685)

Pinobanksin is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3, 5 and 7. It has a role as an antimutagen, an antioxidant and a metabolite. It is a trihydroxyflavanone and a secondary alpha-hydroxy ketone. Pinobanksin is a natural product found in Populus koreana, Ozothamnus stirlingii, and other organisms with data available. A trihydroxyflavanone in which the three hydroxy substituents are located at positions 3, 5 and 7. Pinobanksin has apoptotic induction in a B-cell lymphoma cell line[1].

afzelechin

C15H14O5 (274.0841)

Afzelechin is a flavan-3ol, a type of flavonoids. It can be found in Bergenia ligulata (aka Paashaanbhed in Ayurveda traditional Indian medicine).; Afzelechin-(4alpha?8)-afzelechin (molecular formula : C30H26O10, molar mass : 546.52 g/mol, exact mass : 546.152597, CAS number : 101339-37-1, Pubchem CID : 12395) is a B type proanthocyanidin. Ent-epiafzelechin-3-O-p-hydroxybenzoate-(4??8,2??O?7)-epiafzelechin) is an A-type proanthocyanidin found in apricots (Prunus armeniaca).

3-Hydroxydaidzein

C15H10O5 (270.0528)

A 7-hydroxyisoflavone that is daidzein substituted by a hydroxy group at position 3. 7,3',4'-Trihydroxyisoflavone, a major metabolite of Daidzein, is an ATP-competitive inhibitor of Cot (Tpl2/MAP3K8) and MKK4. 7,3',4'-Trihydroxyisoflavone has anticancer, anti-angiogenic, chemoprotective, and free radical scavenging activities[1][2].

Hepoxilin a

C20H32O4 (336.23)

Capsanthin

C40H56O3 (584.4229)

Capsanthin is a carotenone. It has a role as a plant metabolite. Capsanthin is a natural product found in Capsicum annuum, Lilium lancifolium, and Gallus gallus with data available. See also: Red Pepper (part of). D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

Strigol

C19H22O6 (346.1416)

Carene

C10H16 (136.1252)

(+)-car-3-ene is a car-3-ene (3,7,7-trimethylbicyclo[4.1.0]hept-3-ene) that has S configuration at position 1 and R configuration at position 6. It is an enantiomer of a (-)-car-3-ene. (+)-3-Carene is a natural product found in Molopospermum peloponnesiacum, Kippistia suaedifolia, and other organisms with data available.

Norathyriol

C13H8O6 (260.0321)

Norathyriol is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7. Isolated from Garcinia mangostana and Maclura pomifera, it exhibits inhibitory activity against protein kinase C. It has a role as an antineoplastic agent, an EC 2.7.11.13 (protein kinase C) inhibitor and a plant metabolite. It is a member of xanthones and a polyphenol. Norathyriol is a natural product found in Hypericum aucheri, Hypericum elegans, and other organisms with data available. A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7. Isolated from Garcinia mangostana and Maclura pomifera, it exhibits inhibitory activity against protein kinase C.

Paliperidone

C23H27FN4O3 (426.2067)

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 > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists 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 N - Nervous system > N05 - Psycholeptics > N05A - Antipsychotics CONFIDENCE standard compound; INTERNAL_ID 1568 Paliperidone (9-Hydroxyrisperidone), the major active metabolite of Risperidone, is a dopamine D2 antagonist and 5-HT2A antagonist. Paliperidone is also active as an antagonist at α1 and α2 adrenergic receptors and H1-histaminergic receptors. Paliperidone, a antipsychotic agent, shows efficacy against schizophrenia[1]. Paliperidone (9-Hydroxyrisperidone), the major active metabolite of Risperidone, is a dopamine D2 antagonist and 5-HT2A antagonist. Paliperidone is also active as an antagonist at α1 and α2 adrenergic receptors and H1-histaminergic receptors. Paliperidone, a antipsychotic agent, shows efficacy against schizophrenia[1].

Fluazifop

C15H12F3NO4 (327.0718)

D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals CONFIDENCE standard compound; EAWAG_UCHEM_ID 147 EAWAG_UCHEM_ID 147; CONFIDENCE standard compound

Metosulam

C14H13Cl2N5O4S (417.0065)

CONFIDENCE standard compound; EAWAG_UCHEM_ID 3172

Cinchonine

C19H22N2O (294.1732)

Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (S configuration). It occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents Origin: Plant; Formula(Parent): C19H22N2O; Bottle Name:Cinchonine; PRIME Parent Name:Cinchonine; PRIME in-house No.:V0325; SubCategory_DNP: Alkaloids derived from anthranilic acid, Quinoline alkaloids Annotation level-1 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.610 Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 2401; CONFIDENCE confident structure Cinchonine is a natural compound present in Cinchona bark. Cinchonine activates endoplasmic reticulum stress-induced apoptosis in human liver cancer cells[1]. Cinchonine is a natural compound present in Cinchona bark. Cinchonine activates endoplasmic reticulum stress-induced apoptosis in human liver cancer cells[1].

Bergapten

C12H8O4 (216.0423)

D - Dermatologicals > D05 - Antipsoriatics > D05B - Antipsoriatics for systemic use > D05BA - Psoralens for systemic use D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins relative retention time with respect to 9-anthracene Carboxylic Acid is 0.998 D000893 - Anti-Inflammatory Agents D003879 - Dermatologic Agents relative retention time with respect to 9-anthracene Carboxylic Acid is 0.995 Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 2841; CONFIDENCE confident structure Bergapten is a natural anti-inflammatory and anti-tumor agent. Bergapten is inhibitory towards mouse and human CYP isoforms. Bergapten is a natural anti-inflammatory and anti-tumor agent. Bergapten is inhibitory towards mouse and human CYP isoforms.

Procyanidin C1

C45H38O18 (866.2058)

Annotation level-1 Acquisition and generation of the data is financially supported in part by CREST/JST. Procyanidin C1 (PCC1), a natural polyphenol with oral activity, causes DNA damage, cell cycle arrest and induces apoptosis. Procyanidin C1 decreases the level of Bcl-2, but enhances BAX, caspase 3 and 9 expression in cancer cells. Procyanidin C1 shows senotherapeutic activity and increases lifespan in mice[1][2]. Procyanidin C1 (PCC1), a natural polyphenol with oral activity, causes DNA damage, cell cycle arrest and induces apoptosis. Procyanidin C1 decreases the level of Bcl-2, but enhances BAX, caspase 3 and 9 expression in cancer cells. Procyanidin C1 shows senotherapeutic activity and increases lifespan in mice[1][2].

Rhein

C15H8O6 (284.0321)

D004791 - Enzyme Inhibitors relative retention time with respect to 9-anthracene Carboxylic Acid is 1.164 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.166

Ergocornine

C31H39N5O5 (561.2951)

Ergotaman bearing a hydroxy group at the 12 position, isopropyl groups at the 2 and 5alpha positions, and oxo groups at positions 3, 6, and 18. It is a natural ergot alkaloid. CONFIDENCE Reference Standard (Level 1) relative retention time with respect to 9-anthracene Carboxylic Acid is 1.024 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.021 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.019 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.017

isosafrole

C10H10O2 (162.0681)

relative retention time with respect to 9-anthracene Carboxylic Acid is 1.089

Matairesinol

C20H22O6 (358.1416)

Annotation level-1 CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 17 INTERNAL_ID 17; CONFIDENCE Reference Standard (Level 1) relative retention time with respect to 9-anthracene Carboxylic Acid is 0.920 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.921 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.910 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.909 Matairesinol confers anti-allergic effects in an allergic dermatitis mouse model. DfE-induced changes in IL-4 and IFN-γ mRNA expression in the ears of NC/Nga mice were reversed by matairesinol application[1]. Matairesinol confers anti-allergic effects in an allergic dermatitis mouse model. DfE-induced changes in IL-4 and IFN-γ mRNA expression in the ears of NC/Nga mice were reversed by matairesinol application[1].

Tryptophol

C10H11NO (161.0841)

An indolyl alcohol that is ethanol substituted by a 1H-indol-3-yl group at position 2. Tryptophol (Indole-3-ethanol) is an endogenous metabolite. Tryptophol (Indole-3-ethanol) is an endogenous metabolite.

6-Hydroxynicotinic Acid

C6H5NO3 (139.0269)

A monohydroxypyridine that is the 6-hydroxy derivative of nicotinic acid. 6-Hydroxynicotinic acid is an endogenous metabolite.

Abietin

C16H22O8 (342.1315)

Coniferin (Laricin) is a glucoside of coniferyl alcohol. Coniferin inhibits fungal growth and melanization[1]. Coniferin (Laricin) is a glucoside of coniferyl alcohol. Coniferin inhibits fungal growth and melanization[1].

2-hydroxyestrone

C18H22O3 (286.1569)

C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones A 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2. D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D000970 - Antineoplastic Agents

Isovaleraldehyde

C5H10O (86.0732)

A methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives.

4-Quinolinecarboxylic acid

C10H7NO2 (173.0477)

NSC 13138 is an endogenous metabolite.

6-Methylmercaptopurine

C6H6N4S (166.0313)

Linopirdine

C26H21N3O (391.1685)

N - Nervous system > N06 - Psychoanaleptics > N06B - Psychostimulants, agents used for adhd and nootropics D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D002317 - Cardiovascular Agents > D026902 - Potassium Channel Blockers D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker D020011 - Protective Agents Same as: D04741

terazosin

C19H25N5O4 (387.1906)

G - Genito urinary system and sex hormones > G04 - Urologicals > G04C - Drugs used in benign prostatic hypertrophy > G04CA - Alpha-adrenoreceptor antagonists C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D000089162 - Genitourinary Agents > D064804 - Urological Agents

piceid

C20H22O8 (390.1315)

Origin: Plant, Glucosides, Stilbenes (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. (E/Z)-Polydatin ((E/Z)-Piceid) is a monocrystalline compound originally isolated from the root and rhizome of Polygonum cuspidatum. (E/Z)-Polydatin has anti-platelet aggregation, anti-oxidative action of low-density lipoprotein (LDL), cardioprotective activity, anti-inflammatory and immune-regulating functions[1]. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses. Polydatin (Standard) is the analytical standard of Polydatin. This product is intended for research and analytical applications. Polydatin (Piceid), extracted from the roots of Reynoutria japonica, a widely used traditional Chinese remedies, possesses anti-inflammatory activity in several experimental models. Polydatin (Piceid) inhibits G6PD and induces oxidative and ER stresses.

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.

Enterodiol

C18H22O4 (302.1518)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D004967 - Estrogens Annotation level-1

Cloransulam-methyl

C15H13ClFN5O5S (429.031)

Pre- and post-emergence broad-leaved herbicide for use in soya beans

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

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

Bretylium

[C11H17BrN]+ (242.0544)

C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents

3-Hydroxycinnamic acid

C9H8O3 (164.0473)

Annotation level-1 (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an aromatic acid that highly abundant in food. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an antioxidant. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an aromatic acid that highly abundant in food. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an antioxidant. m-Coumaric acid is a polyphenol metabolite from caffeic acid, formed by the gut microflora and the amount in human biofluids is diet-dependant. m-Coumaric acid is a polyphenol metabolite from caffeic acid, formed by the gut microflora and the amount in human biofluids is diet-dependant.

Pachycarpine

C15H26N2 (234.2096)

C - Cardiovascular system > C01 - Cardiac therapy > C01B - Antiarrhythmics, class i and iii > C01BA - Antiarrhythmics, class ia D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D012102 - Reproductive Control Agents > D010120 - Oxytocics CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 3 (-)-Sparteine is a natural alkaloid isolated from beans. (-)-Sparteine is a natural alkaloid isolated from beans. (+)-Sparteine is a natural alkaloid acting as a ganglionic blocking agent. (+)-Sparteine competitively blocks nicotinic ACh receptor in the neurons. (+)-Sparteine is a natural alkaloid acting as a ganglionic blocking agent. (+)-Sparteine competitively blocks nicotinic ACh receptor in the neurons. (+)-Sparteine is a natural alkaloid acting as a ganglionic blocking agent. (+)-Sparteine competitively blocks nicotinic ACh receptor in the neurons.

PE 34:1

C39H76NO8P (717.5308)

Found in mouse brain; TwoDicalId=80; MgfFile=160720_brain_AA_18_Neg; MgfId=1248

4-Chloro-3-methylphenol

C7H7ClO (142.0185)

CONFIDENCE standard compound; INTERNAL_ID 986; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4527; ORIGINAL_PRECURSOR_SCAN_NO 4526 C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D016573 - Agrochemicals D010575 - Pesticides CONFIDENCE standard compound; INTERNAL_ID 986; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4489; ORIGINAL_PRECURSOR_SCAN_NO 4487 CONFIDENCE standard compound; INTERNAL_ID 986; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4509; ORIGINAL_PRECURSOR_SCAN_NO 4507 CONFIDENCE standard compound; INTERNAL_ID 986; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4544; ORIGINAL_PRECURSOR_SCAN_NO 4540 CONFIDENCE standard compound; INTERNAL_ID 986; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4535; ORIGINAL_PRECURSOR_SCAN_NO 4534

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

Inosine diphosphate

C10H14N4O11P2 (428.0134)

Salicylhydroxamic acid

C7H7NO3 (153.0426)

D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000935 - Antifungal Agents COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Penconazole

C13H15Cl2N3 (283.0643)

D016573 - Agrochemicals D010575 - Pesticides

FENARIMOL

C17H12Cl2N2O (330.0327)

D016573 - Agrochemicals D010575 - Pesticides

CARBOXIN

C12H13NO2S (235.0667)

D016573 - Agrochemicals D010575 - Pesticides Carboxin (Carboxine) is a systemic agricultural fungicide and seed protectant.

5-heptenoic acid

C7H12O2 (128.0837)

methacycline

C22H22N2O8 (442.1376)

J - Antiinfectives for systemic use > J01 - Antibacterials for systemic use > J01A - Tetracyclines > J01AA - Tetracyclines A tetracycline that is the 6-methylene analogue of oxytetracycline, obtained by formal dehydration at position 6. C784 - Protein Synthesis Inhibitor > C1595 - Tetracycline Antibiotic D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents C254 - Anti-Infective Agent > C258 - Antibiotic

CHOLESTERYL LINOLEATE

C45H76O2 (648.5845)

Cholesteryl linoleate is shown to be the major cholesteryl ester contained in LDL and atherosclerotic lesions.

FA 5:1;O2

C5H8O4 (132.0423)

D018377 - Neurotransmitter Agents > D018847 - Opioid Peptides D018377 - Neurotransmitter Agents > D004399 - Dynorphins 2-Methylsuccinic acid is a normal metabolite in human fluids and the main biochemical measurable features in ethylmalonic encephalopathy. Ethylmalonic acid is non-carcinogenic potentially toxic and associated with anorexia nervosa and malonyl-CoA decarboxylase deficiency.

FA 7:2;O5

C7H10O7 (206.0427)

Leukotriene A4

C20H30O3 (318.2195)

A leukotriene that is the (5S,6S)-epoxy derivative of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid.

5,6-DHET

C20H34O4 (338.2457)

A DHET obtained by formal dihydroxylation across the 5,6-double bond of arachidonic acid.

3-Octanone

C8H16O (128.1201)

A dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group.

ST 27:3;O3

C27H42O3 (414.3134)

ST 18:4;O3

C18H22O3 (286.1569)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C1636 - Therapeutic Steroid Hormone C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C483 - Therapeutic Estrogen D020011 - Protective Agents > D016588 - Anticarcinogenic Agents D000970 - Antineoplastic Agents 4-Hydroxyestrone (4-OHE1), an estrone metabolite, has strong neuroprotective effect against oxidative neurotoxicity. 4-Hydroxyestrone increases cytoplasmic translocation of p53 resulting from SIRT1-mediated deacetylation of p53. 4-Hydroxyestrone has little estrogenic activity[1].

Urocortisol

C21H34O5 (366.2406)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Tetrahydrocortisol is cortisol metabolite. The urinary Tetrahydrocortisol/Tetrahydrocortisone ratio decreases with increasing 11β-hydroxysteroid dehydrogenase (11β-HSD) activity[1][2].

pyrethrin II

C22H28O5 (372.1937)

D010575 - Pesticides > D007306 - Insecticides > D011722 - Pyrethrins

Terpinolen

C10H16 (136.1252)

Cyperene

C15H24 (204.1878)

Gibberellin A53

C20H28O5 (348.1937)

A C20-gibberellin, initially identified in Vicia faba, that is gibberellin A12 in which a hydroxy substituent is present at the 7alpha- position.

Phytoene

C40H64 (544.5008)

D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids

Coenzyme Q9

C54H82O4 (794.6213)

D020011 - Protective Agents > D000975 - Antioxidants Coenzyme Q9 (Ubiquinone Q9), the major form of ubiquinone in rodents, is an amphipathic molecular component of the electron transport chain that functions as an endogenous antioxidant. Coenzyme Q9 attenuates the diabetes-induced decreases in antioxidant defense mechanisms. Coenzyme Q9 improves left ventricular performance and reduces myocardial infarct size and cardiomyocyte apoptosis[1][2]. Coenzyme Q9 (Ubiquinone Q9), the major form of ubiquinone in rodents, is an amphipathic molecular component of the electron transport chain that functions as an endogenous antioxidant. Coenzyme Q9 attenuates the diabetes-induced decreases in antioxidant defense mechanisms. Coenzyme Q9 improves left ventricular performance and reduces myocardial infarct size and cardiomyocyte apoptosis[1][2].

DNDS

C14H10N2O10S2 (429.9777)

Tetrahydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3-ol

C15H26O2 (238.1933)

Tricaprilin

C27H50O6 (470.3607)

D010592 - Pharmaceutic Aids > D014677 - Pharmaceutical Vehicles > D005079 - Excipients Same as: D01587 Tricaprilin (Trioctanoin) is used in study for patients with mild to moderate Alzheimer's disease and has a role as an anticonvulsant and a plant metabolite[1][2].

Benzo[b]fluoranthene

C20H12 (252.0939)

dihydrotachysterol

C28H46O (398.3548)

A - Alimentary tract and metabolism > A11 - Vitamins > A11C - Vitamin a and d, incl. combinations of the two > A11CC - Vitamin d and analogues D018977 - Micronutrients > D014815 - Vitamins > D004872 - Ergocalciferols D050071 - Bone Density Conservation Agents

(+)-3-Carene

C10H16 (136.1252)

Widespread plant product, found especies in turpentine oils (from Pinus subspecies) and oil of galbanum. (+)-alpha-Carene is found in sweet marjoram and herbs and spices.

Aurin

C19H14O3 (290.0943)

Liquidambar styraciflua

C76H52O46 (1700.173)

atractylenolideII

C15H20O2 (232.1463)

Atractylenolide II is a sesquiterpene compound isolated from the dried rhizome of Atractylodes macrocephala (Baizhu in Chinese); anti-proliferative activity. IC50 value: 82.3 μM(B16 melanoma cell, 48 h) [1] Target: anticancer natural compound in vitro: AT-II treatment for 48 h dose-dependently inhibited cell proliferation with an IC(50) of 82.3 μM, and induced G1 phase cell cycle arrest. Moreover, treatment with 75 μM AT-II induced apoptosis. These observations were associated with the decrease of the expression of Cdk2, phosphorylated-Akt, phosphorylated-ERK and Bcl-2, the increase of the expression of phosphorylated-p38, phosphorylated-p53, p21, p27, and activation of caspases-8, -9 and -3. In addition, a chemical inhibitor of p53, PFTα, significantly decreased AT-II-mediated growth inhibition and apoptosis [1]. In B16 and A375 cells, AT-II (20, 40 μm) treatment for 48 h dose-dependently reduced protein expression levels of phospho-STAT3, phospho-Src, as well as STAT3-regulated Mcl-1 and Bcl-xL. Overexpression of a constitutively active variant of STAT3, STAT3C in A375 cells diminished the antiproliferative and apoptotic effects of AT-II [2]. in vivo: Daily administration of AT-II (12.5, 25 mg/kg, i.g.) for 14 days significantly inhibited tumor growth in a B16 xenograft mouse model and inhibited the activation/phosphorylation of STAT3 and Src in the xenografts [2]. Atractylenolide II is a sesquiterpene compound isolated from the dried rhizome of Atractylodes macrocephala (Baizhu in Chinese); anti-proliferative activity. IC50 value: 82.3 μM(B16 melanoma cell, 48 h) [1] Target: anticancer natural compound in vitro: AT-II treatment for 48 h dose-dependently inhibited cell proliferation with an IC(50) of 82.3 μM, and induced G1 phase cell cycle arrest. Moreover, treatment with 75 μM AT-II induced apoptosis. These observations were associated with the decrease of the expression of Cdk2, phosphorylated-Akt, phosphorylated-ERK and Bcl-2, the increase of the expression of phosphorylated-p38, phosphorylated-p53, p21, p27, and activation of caspases-8, -9 and -3. In addition, a chemical inhibitor of p53, PFTα, significantly decreased AT-II-mediated growth inhibition and apoptosis [1]. In B16 and A375 cells, AT-II (20, 40 μm) treatment for 48 h dose-dependently reduced protein expression levels of phospho-STAT3, phospho-Src, as well as STAT3-regulated Mcl-1 and Bcl-xL. Overexpression of a constitutively active variant of STAT3, STAT3C in A375 cells diminished the antiproliferative and apoptotic effects of AT-II [2]. in vivo: Daily administration of AT-II (12.5, 25 mg/kg, i.g.) for 14 days significantly inhibited tumor growth in a B16 xenograft mouse model and inhibited the activation/phosphorylation of STAT3 and Src in the xenografts [2].

AI3-00579

C10H10O2 (162.0681)

Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1]. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1]. Methyl cinnamate (Methyl 3-phenylpropenoate), an active component of Zanthoxylum armatum, is a widely used natural flavor compound. Methyl cinnamate (Methyl 3-phenylpropenoate) possesses antimicrobial activity and is a tyrosinase inhibitor that can prevent food browning. Methyl cinnamate (Methyl 3-phenylpropenoate) has antiadipogenic activity through mechanisms mediated, in part, by the CaMKK2-AMPK signaling pathway[1].

Tereben

C10H16 (136.1252)

CHEBI:7

C10H16 (136.1252)

LS-684

C6H12O2 (116.0837)

477-49-6

C22H20O8 (412.1158)

Podophyllotoxone is isolated from the roots of Dysosma versipellis and has anti-cancer activities.Podophyllotoxone is able to inhibit the tubulin polymerization[1]. Podophyllotoxone is isolated from the roots of Dysosma versipellis and has anti-cancer activities.Podophyllotoxone is able to inhibit the tubulin polymerization[1].

5-Mop

C12H8O4 (216.0423)

D - Dermatologicals > D05 - Antipsoriatics > D05B - Antipsoriatics for systemic use > D05BA - Psoralens for systemic use D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins D000893 - Anti-Inflammatory Agents D003879 - Dermatologic Agents Bergapten is a natural anti-inflammatory and anti-tumor agent. Bergapten is inhibitory towards mouse and human CYP isoforms. Bergapten is a natural anti-inflammatory and anti-tumor agent. Bergapten is inhibitory towards mouse and human CYP isoforms.

Xanthotoxol

C11H6O4 (202.0266)

D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Xanthotoxol (8-Hydroxypsoralen) is a biologically active linear furocoumarin, shows strong pharmacological activities as anti-inflammatory, antioxidant, 5-HT antagonistic, and neuroprotective effects. Xanthotoxol (8-Hydroxypsoralen) It is a kind of fragrant bean substance, and it is a CYP450 inhibitor. Xanthotoxol has anti-inflammatory, anti-inflammatory, and 5-HT antagonistic and protective effects. Xanthotoxol inhibited CYP3A4 sum CYP1A2 IC50s separation 7.43 μM sum 27.82 μM. Xanthotoxol can pass through MAPK and NF-κB, inhibiting inflammation[1][2][3][4]. Xanthotoxol (8-Hydroxypsoralen) is a biologically active linear furocoumarin, shows strong pharmacological activities as anti-inflammatory, antioxidant, 5-HT antagonistic, and neuroprotective effects.

Senkyunolide A

C12H16O2 (192.115)

Senkyunolide A, isolated from Ligusticum chuanxiong Hort, has cytoprotective and antiproliferative activities. Anti-tumor activity[1][2]. Senkyunolide A, isolated from Ligusticum chuanxiong Hort, has cytoprotective and antiproliferative activities. Anti-tumor activity[1][2].

Isovaleral

C5H10O (86.0732)

(R)-(−)-Propylene glycerol

C3H8O2 (76.0524)

(R)-(-)-1,2-Propanediol is a (R)-enantiomer of 1,2-Propanediol that produced from glucose in Escherichia coli expressing NADH-linked glycerol dehydrogenase genes[1]. (R)-(-)-1,2-Propanediol is a (R)-enantiomer of 1,2-Propanediol that produced from glucose in Escherichia coli expressing NADH-linked glycerol dehydrogenase genes[1].

Coniferol

C10H12O3 (180.0786)

Coniferyl alcohol is an intermediate in biosynthesis of eugenol and of stilbenoids and coumarin[1]. Coniferyl alcohol specifically inhibits fungal growth[1]. Coniferyl alcohol is an intermediate in biosynthesis of eugenol and of stilbenoids and coumarin[1]. Coniferyl alcohol specifically inhibits fungal growth[1].

1330-91-2

C24H38O4 (390.277)

Gentisein

C13H8O5 (244.0372)

Gentisein (NSC 329491), the major metabolite of Mangiferin, shows the most potent serotonin uptake inhibition with an IC50 value of 4.7 μM[1][2]. Gentisein (NSC 329491), the major metabolite of Mangiferin, shows the most potent serotonin uptake inhibition with an IC50 value of 4.7 μM[1][2]. Gentisein (NSC 329491), the major metabolite of Mangiferin, shows the most potent serotonin uptake inhibition with an IC50 value of 4.7 μM[1][2].

XS-89

C23H32O6 (404.2199)

D020011 - Protective Agents > D002316 - Cardiotonic Agents > D002301 - Cardiac Glycosides D020011 - Protective Agents > D002316 - Cardiotonic Agents > D013328 - Strophanthins Strophanthidin is a naturally available cardiac glycoside[1]. Strophanthidin 0.1 and 1 nmol/L increases and 1~100 μmol/L inhibits the Na+/K+-ATPase activities, but Strophanthidin 10 and 100 nmol/L does not affect Na+/K+-ATPase activities in cardiac sarcolemmal[2]. Strophanthidin increases both diastolic and systolic intracellular Ca2+ concentration[3]. Strophanthidin is a naturally available cardiac glycoside[1]. Strophanthidin 0.1 and 1 nmol/L increases and 1~100 μmol/L inhibits the Na+/K+-ATPase activities, but Strophanthidin 10 and 100 nmol/L does not affect Na+/K+-ATPase activities in cardiac sarcolemmal[2]. Strophanthidin increases both diastolic and systolic intracellular Ca2+ concentration[3].

c0647

C8H7N (117.0578)

AI3-32389

C9H8O3 (164.0473)

(E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an aromatic acid that highly abundant in food. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an antioxidant. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an aromatic acid that highly abundant in food. (E)-m-Coumaric acid (3-Hydroxycinnamic acid) is an antioxidant. m-Coumaric acid is a polyphenol metabolite from caffeic acid, formed by the gut microflora and the amount in human biofluids is diet-dependant. m-Coumaric acid is a polyphenol metabolite from caffeic acid, formed by the gut microflora and the amount in human biofluids is diet-dependant.

FR-0140

C4H6N2O2 (114.0429)

COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2]. Dihydrouracil (5,6-Dihydrouracil), a metabolite of Uracil, can be used as a marker for identification of dihydropyrimidine dehydrogenase (DPD)-deficient[1][2].

LS-2036

C5H6O2 (98.0368)

CHEBI:30918

C7H8O5 (172.0372)

99-94-5

C8H8O2 (136.0524)

p-Toluic acid (4-Methylbenzoic acid) is a substituted?benzoic acid?and can be used as an intermediate for the synthesis of para-aminomethylbenzoic acid (PAMBA), p-tolunitrile, etc. p-Toluic acid (4-Methylbenzoic acid) is a substituted?benzoic acid?and can be used as an intermediate for the synthesis of para-aminomethylbenzoic acid (PAMBA), p-tolunitrile, etc.

Chamazulen

C14H16 (184.1252)

Ginkgoic acid

C22H34O3 (346.2508)

D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates Ginkgolic Acid is a natural compound that inhibits SUMOylation with an IC50 of 3.0 μM in in vitro assay. Ginkgolic Acid is a natural compound that inhibits SUMOylation with an IC50 of 3.0 μM in in vitro assay.

AI3-03878

C10H12O2 (164.0837)

80681-42-1

C16H18O5 (290.1154)

5-O-Methylvisamminol, a (furo) chromone identified in the extract of T. glauca, has a limited occurrence in the plant kingdom. 5-O-Methylvisamminol is useful in (chemical) phylogeny and is a possible excellent chemotaxonomic marker (family and/or subfamily level) for Apiaceae[1]. 5-O-Methylvisamminol, a (furo) chromone identified in the extract of T. glauca, has a limited occurrence in the plant kingdom. 5-O-Methylvisamminol is useful in (chemical) phylogeny and is a possible excellent chemotaxonomic marker (family and/or subfamily level) for Apiaceae[1].

WLN: 5V2

C8H16O (128.1201)

3-Butynol

C4H6O (70.0419)

m-Hba

C7H6O3 (138.0317)

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

Tetrahydrocortisol

C21H34O5 (366.2406)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones Tetrahydrocortisol is the most powerful natural angiostatic steroid. It is involved in C21-Steroid hormone metabolism pathway (KEGG). [HMDB] Tetrahydrocortisol is cortisol metabolite. The urinary Tetrahydrocortisol/Tetrahydrocortisone ratio decreases with increasing 11β-hydroxysteroid dehydrogenase (11β-HSD) activity[1][2].

(1S,3R,4S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione

C32H47BrO10 (670.2352)

D009676 - Noxae > D011042 - Poisons > D008235 - Lyngbya Toxins D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins

Isoarnebin I

C21H22O6 (370.1416)

Beta,beta-Dimethylacrylshikonin is a hydroxy-1,4-naphthoquinone. beta,beta-Dimethylacrylshikonin is a natural product found in Alkanna cappadocica, Lithospermum erythrorhizon, and other organisms with data available. β,β-Dimethylacrylshikonin (Isoarnebin I) is a naphthoquinone derivative isolated from Lithospermum erythrorhizon Sieb. et Zucc. , promotes angiogenesis by inducing eNOS, VEGF and HIF-1α expression through the PI3K-dependent pathway.β,β-Dimethylacrylshikonin has anti-tumor activity[1]. β,β-Dimethylacrylshikonin (Isoarnebin I) is a naphthoquinone derivative isolated from Lithospermum erythrorhizon Sieb. et Zucc. , promotes angiogenesis by inducing eNOS, VEGF and HIF-1α expression through the PI3K-dependent pathway.β,β-Dimethylacrylshikonin has anti-tumor activity[1]. β,β-Dimethylacrylshikonin (Isoarnebin I) is a naphthoquinone derivative isolated from Lithospermum erythrorhizon Sieb. et Zucc. , promotes angiogenesis by inducing eNOS, VEGF and HIF-1α expression through the PI3K-dependent pathway.β,β-Dimethylacrylshikonin has anti-tumor activity[1].

Progoitrin

C11H19NO10S2 (389.045)

Progoitrin is the stereoisomer of xi-progoitrin that has R at the carbon bearing the allylic hydroxy group. It has a role as a plant metabolite. It is a conjugate acid of a progoitrin(1-). Progoitrin is a natural product found in Isatis tinctoria and Brassica oleracea with data available. The stereoisomer of xi-progoitrin that has R at the carbon bearing the allylic hydroxy group. Progoitrin is the dominant glucosinolate in incriminated crops. Antithyroid activity[1][2]. Progoitrin is the dominant glucosinolate in incriminated crops. Antithyroid activity[1][2].

LeachianoneG

C20H20O6 (356.126)

Leachianone G is a tetrahydroxyflavanone having the hydroxy groups at the 2-, 4-, 5- and 7-positions and a prenyl group at 8-position. It is a tetrahydroxyflavanone, a member of 4-hydroxyflavanones and a (2S)-flavan-4-one. It is functionally related to a (S)-naringenin. It is a conjugate acid of a leachianone G(1-). Leachianone G is a natural product found in Morus alba, Sophora flavescens, and Lespedeza cyrtobotrya with data available. A tetrahydroxyflavanone having the hydroxy groups at the 2-, 4-, 5- and 7-positions and a prenyl group at 8-position.

Dexpanthenol

C9H19NO4 (205.1314)

D - Dermatologicals > D03 - Preparations for treatment of wounds and ulcers > D03A - Cicatrizants A - Alimentary tract and metabolism > A11 - Vitamins S - Sensory organs > S01 - Ophthalmologicals D-Panthenol is the biologically-active alcohol of pantothenic acid, which leads to an elevation in the amount of coenzyme A in the cell.

Etidronic acid

C2H8O7P2 (205.9745)

M - Musculo-skeletal system > M05 - Drugs for treatment of bone diseases > M05B - Drugs affecting bone structure and mineralization > M05BA - Bisphosphonates C78281 - Agent Affecting Musculoskeletal System > C67439 - Bone Resorption Inhibitor D050071 - Bone Density Conservation Agents > D004164 - Diphosphonates

TERPINOLENE

C10H16 (136.1252)

A p-menthadiene with double bonds at positions 1 and 4(8).

FURFURYL ALCOHOL

C5H6O2 (98.0368)

FENAMIPHOS

C13H22NO3PS (303.1058)

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

bithionol

C12H6Cl4O2S (353.8843)

D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use > D10AB - Preparations containing sulfur P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02B - Antitrematodals D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent

oxymetazoline

C16H24N2O (260.1889)

R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AB - Sympathomimetics, combinations excl. corticosteroids R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AA - Sympathomimetics, plain S - Sensory organs > S01 - Ophthalmologicals > S01G - Decongestants and antiallergics > S01GA - Sympathomimetics used as decongestants 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 D019141 - Respiratory System Agents > D014663 - Nasal Decongestants D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents D - Dermatologicals

Triazophos

C12H16N3O3PS (313.065)

C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor

DIMERCAPROL

C3H8OS2 (124.0017)

V - Various > V03 - All other therapeutic products > V03A - All other therapeutic products > V03AB - Antidotes D064449 - Sequestering Agents > D002614 - Chelating Agents

meclizine

C25H27ClN2 (390.1863)

R - Respiratory system > R06 - Antihistamines for systemic use > R06A - Antihistamines for systemic use > R06AE - Piperazine derivatives D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018680 - Cholinergic Antagonists D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C308 - Immunotherapeutic Agent > C29578 - Histamine-1 Receptor Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent D005765 - Gastrointestinal Agents > D000932 - Antiemetics D002491 - Central Nervous System Agents D018926 - Anti-Allergic Agents

fema 3148

C12H20O2 (196.1463)

A fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (2E,4E)-deca-2,4-dienoic acid with the hydroxy group of ethanol.

Acethydrazide

C2H6N2O (74.048)

D009676 - Noxae > D002273 - Carcinogens

4-Methylbenzoic acid

C8H8O2 (136.0524)

p-Toluic acid (4-Methylbenzoic acid) is a substituted?benzoic acid?and can be used as an intermediate for the synthesis of para-aminomethylbenzoic acid (PAMBA), p-tolunitrile, etc. p-Toluic acid (4-Methylbenzoic acid) is a substituted?benzoic acid?and can be used as an intermediate for the synthesis of para-aminomethylbenzoic acid (PAMBA), p-tolunitrile, etc.

m-Phenylenediamine

C6H8N2 (108.0687)

1-Phenylethanamine

C8H11N (121.0891)

A phenylethylamine that is ethylamine substituted by a phenyl group at position 1.

Halofantrine

C26H30Cl2F3NO (499.1656)

P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent

Bretylium

C11H17BrN+ (242.0544)

C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents

isoetarine

C13H21NO3 (239.1521)

R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03C - Adrenergics for systemic use > R03CC - Selective beta-2-adrenoreceptor agonists R - Respiratory system > R03 - Drugs for obstructive airway diseases > R03A - Adrenergics, inhalants > R03AC - Selective beta-2-adrenoreceptor agonists D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents > D001993 - Bronchodilator Agents D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents

R-1,2-PROPANEDIOL

C3H8O2 (76.0524)

(R)-(-)-1,2-Propanediol is a (R)-enantiomer of 1,2-Propanediol that produced from glucose in Escherichia coli expressing NADH-linked glycerol dehydrogenase genes[1]. (R)-(-)-1,2-Propanediol is a (R)-enantiomer of 1,2-Propanediol that produced from glucose in Escherichia coli expressing NADH-linked glycerol dehydrogenase genes[1].

4-(METHYLsulfanyl)-2-oxobutanoIC ACID

C5H8O3S (148.0194)

Prodiamine

C13H17F3N4O4 (350.1202)

(Z)-β-ocimene

C10H16 (136.1252)

2-FLUOROBENZOIC ACID

C7H5FO2 (140.0274)

Dimethylselenide

C2H6Se (109.9635)

An organoselenium compound of two methyl groups covalently bound to a selenium.

N-Acetyl-L-histidine

C8H11N3O3 (197.08)

A histidine derivative that is L-histidine having an acetyl substituent on the alpha-nitrogen.

2(3H)-Furanone

C4H4O2 (84.0211)

D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents D019440 - Anti-Obesity Agents > D001067 - Appetite Depressants

N-Acetylornithine

C7H14N2O3 (174.1004)

N-Acetylornithine is an intermediate in the enzymatic biosynthesis of the amino acid L-arginine from L-glutamate.

4,4-dinitrostilbene-2,2-disulfonic acid

C14H10N2O10S2 (429.9777)

betaine aldehyde

C5H12NO+ (102.0919)

A quaternary ammonium ion that is nitrogen substituted by three methyl groups and a 2-oxoethyl group. It is an intermediate in the metabolism of amino acids like glycine, serine and threonine. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

13(S)-HPODE

C18H32O4 (312.23)

D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides The (S)-enantiomer of 13-HPODE

2-Phosphoglycolic Acid

C2H5O6P (155.9824)

The O-phospho derivative of glycolic acid.

Deoxycytidine diphosphate

C9H15N3O10P2 (387.0233)

A 2-deoxycytidine phosphate that is the 2- deoxy derivative of cytidine 5-diphosphate (CDP).

24-methylenecycloartanol

C31H52O (440.4018)

A pentacyclic triterpenoid that is (9beta)-24-methylene-9,19-cyclolanostane which carries a hydroxy group at position 3beta. It is isolated from several plant species including Euphorbia, Epidendrum, Psychotria and Sideritis.

2-acetyllactic acid

C5H8O4 (132.0423)

A derivative of butyric acid having methyl, hydroxy and oxo substituents at the 2-, 2- and 3-positions respectively.

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

Inositol 1,3,4-trisphosphate

C6H15O15P3 (419.9624)

Aucuparin

C14H14O3 (230.0943)

(Hydroxymethyl)phosphonic acid

CH5O4P (111.9925)

20-Hydroxycholesterol

C27H46O2 (402.3498)

An oxysterol that is cholesterol substituted by a hydroxy group at position 20. 20(S)-hydroxyCholesterol (20α-Hydroxycholesterol) is an allosteric activator of the oncoprotein smoothened (Smo) that activates the hedgehog (Hh) signaling pathway with an EC50 of 3 μM in a gene transcription reporter assay using NIH3T3 cells[1][2].

Ethyl L-tyrosinate

C11H15NO3 (209.1052)

Previtamin D3

C27H44O (384.3392)

A hydroxy seco-steroid which is an intermediate in the production of vitamin D3 in human skin.

Shikimate-3-phosphate

C7H11O8P (254.0192)

Indole-5,6-quinone

C8H5NO2 (147.032)

m-Chlorophenylbiguanide

C8H10ClN5 (211.0625)

D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists D007004 - Hypoglycemic Agents > D001645 - Biguanides

(+)-Pronuciferine

C19H21NO3 (311.1521)

An isoquinoline alkaloid isolated from Berberis coletioides.

Phosphopantothenic acid

C9H18NO8P (299.077)

2-aceto-2-hydroxybutanoate

C6H10O4 (146.0579)

3-Hydroxy-3-Carboxy-Adipic Acid

C7H10O7 (206.0427)

(25R)-Delta(4)-dafachronic acid

C27H42O3 (414.3134)

Bis(adenosine)-5-pentaphosphate

C20H29N10O22P5 (916.0146)

D002317 - Cardiovascular Agents > D014662 - Vasoconstrictor Agents

2-(((R)-2,3-Dihydroxypropyl)phosphoryloxy)-N,N,N-trimethylethanaminium

C8H21NO6P+ (258.1106)

1,5,6-Trihydroxyxanthone

C13H8O5 (244.0372)

kaempferol 3-O-beta-D-xyloside

C20H18O10 (418.09)

A glycosyloxyflavone that is apigenin substituted kaempferol in which the hydroxyl hydrogen at position 3 is replaced by a beta-D-xylosyl residue

Tubulosine

C29H37N3O3 (475.2835)

A member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 and a hydroxy group at the 8 position.

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.

CID 5281302

C27H22O12 (538.1111)

Lithospermic acid ((+)-Lithospermic acid) is a plant-derived polycyclic phenolic carboxylic acid isolated from Salvia miltiorrhiza, and has the anti-oxidative and hepatoprotective activity on carbon tetrachloride (CCl4)-induced acute liver damage in vitro and in vivo[1]. Lithospermic acid ((+)-Lithospermic acid) is a plant-derived polycyclic phenolic carboxylic acid isolated from Salvia miltiorrhiza, and has the anti-oxidative and hepatoprotective activity on carbon tetrachloride (CCl4)-induced acute liver damage in vitro and in vivo[1].

Glycerophosphoglycerol

C6H15O8P (246.0505)

PS-5

C13H18N2O4S (298.0987)

D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D013845 - Thienamycins D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D047090 - beta-Lactams D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents > D007769 - Lactams

p-Benzosemiquinone

C6H5O2 (109.029)

(2S,3S)-2-methylcitric acid

C7H10O7 (206.0427)

The (2S,3S)-diastereomer of 2-methylcitric acid.

(+)-galbacin

C20H20O5 (340.1311)

Nomega-(ADP-D-ribosyl)-L-arginine

C21H35N9O15P2 (715.1728)

Vanoxerine

C28H32F2N2O (450.2483)

D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D018765 - Dopamine Uptake Inhibitors C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents D049990 - Membrane Transport Modulators

CE 18:2

C45H76O2 (648.5845)

The (9Z,12Z)-stereoisomer of cholesteryl octadeca-9,12-dienoate. Cholesteryl linoleate is shown to be the major cholesteryl ester contained in LDL and atherosclerotic lesions.

Cetiedil

C20H31NO2S (349.2075)

C - Cardiovascular system > C04 - Peripheral vasodilators > C04A - Peripheral vasodilators C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents D006401 - Hematologic Agents > D000986 - Antisickling Agents ATC code: C04AX26

Chlorocresol

C7H7ClO (142.0185)

C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent D016573 - Agrochemicals D010575 - Pesticides Same as: D03468

Butyl acetate

C6H12O2 (116.0837)

The acetate ester of butanol.

alachlor

C14H20ClNO2 (269.1182)

D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

Phenethyl acetate

C10H12O2 (164.0837)

The acetate ester of 2-phenylethanol.

2,6-DNT

C7H6N2O4 (182.0328)

1-Methyl-4-nitrobenzene

C7H7NO2 (137.0477)

4-Nitrotoluene, being a volatile organic compound, can potentially penetrate the skin epidermis under certain conditions. The skin is a complex barrier that can prevent many substances from entering the body, but it is not impervious to all chemicals, especially those that are small, lipophilic (fat-soluble), and volatile. The epidermis, the outermost layer of the skin, consists of several sub-layers, including the stratum corneum, which is the primary barrier to external agents. Substances can pass through the skin via two main routes: transcellular (through the cells) and intercellular (between the cells). The efficiency of this penetration depends on various factors, such as the concentration of the compound, the duration of exposure, the condition of the skin (e.g., damaged or intact), and the chemical's properties. In the case of 4-nitrotoluene, if there is direct contact with the skin, especially in liquid or high vapor concentration forms, it could potentially penetration through the skin layers. This is particularly a concern in occupational settings where workers might be exposed to this compound without adequate protection. To minimize the risk of skin absorption, it is crucial to use appropriate personal protective equipment, such as gloves and aprons, when handling 4-nitrotoluene or any other potentially hazardous chemicals. In case of skin contact, it is important to wash the affected area immediately with soap and water and seek medical attention if necessary.

Sulfosalicylic Acid

C7H6O6S (217.9885)

D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic

FLUOROBENZENE

C6H5F (96.0375)

22:4n6

C22H36O2 (332.2715)

The all-cis-isomer of a C22 polyunsaturated fatty acid having four double bonds in the 7-, 10-, 13- and 16-positions. One of the most abundant fatty acids in the early human brain.

Homocysteic acid

C4H9NO5S (183.0201)

2,4,6-TRICHLOROANISOLE

C7H5Cl3O (209.9406)

Naadp

C21H28N6O18P3+ (745.0673)

phosalone

C12H15ClNO4PS2 (366.9869)

D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors 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

bendiocarb

C11H13NO4 (223.0845)

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

MIREX

C10Cl12 (539.6262)

Benzo[ghi]perylene

C22H12 (276.0939)

Cyanazine

C9H13ClN6 (240.089)

D010575 - Pesticides > D006540 - Herbicides D016573 - Agrochemicals

4-Toluenesulfonamide

C7H9NO2S (171.0354)

C274 - Antineoplastic Agent > C129839 - Apoptotic Pathway-targeting Antineoplastic Agent COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

Zoxazolamine

C7H5ClN2O (168.009)

D018501 - Antirheumatic Agents > D006074 - Gout Suppressants > D014528 - Uricosuric Agents D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant C26170 - Protective Agent > C921 - Uricosuric Agent D002491 - Central Nervous System Agents

PCB 52

C12H6Cl4 (289.9224)

D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls

p,P-hydroxy-DDT

C14H11Cl3O2 (315.9825)

1,2-DIMETHYLNAPHTHALENE

C12H12 (156.0939)

2-Methylcitric acid

C7H10O7 (206.0427)

2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1]. 2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1]. 2-Methylcitric acid (Methylcitric acid) is an endogenous metabolite in the 2-methylcitric acid cycle. 2-Methylcitric acid accumulates in methylmalonic and propionic acidemias and acts as a marker metabolite. 2-Methylcitric acid markedly inhibits ADP-stimulated and uncoupled respiration in mitochondria supported by glutamate[1].

PCB 136

C12H4Cl6 (357.8444)

D004785 - Environmental Pollutants > D011078 - Polychlorinated Biphenyls

Celestone

C22H29FO5 (392.1999)

D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D005938 - Glucocorticoids D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D000893 - Anti-Inflammatory Agents

MTIC

C5H8N6O (168.076)

D009676 - Noxae > D000477 - Alkylating Agents

2-Me 5-HT

C11H14N2O (190.1106)