Exact Mass: 196.089953
Exact Mass Matches: 196.089953
Found 500 metabolites which its exact mass value is equals to given mass value 196.089953,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Acetosyringone
Acetosyringone is a member of the class of acetophenones that is 1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has a role as a non-steroidal anti-inflammatory drug, an anti-asthmatic drug, a non-narcotic analgesic, a peripheral nervous system drug and a plant metabolite. It is a member of acetophenones, a dimethoxybenzene and a member of phenols. Acetosyringone is a natural product found in Justicia adhatoda, Polyporus umbellatus, and other organisms with data available. Acetosyringone is a metabolite found in or produced by Saccharomyces cerevisiae. A member of the class of acetophenones that is 1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D019141 - Respiratory System Agents > D018927 - Anti-Asthmatic Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Annotation level-1 Acetosyringone is a phenolic compound from wounded plant cells, enables virA gene which encodes a membrane-bound kinase to phosphorylate itself and activate the virG gene product, which stimulates the transcription of other vir genes and itself[1]. Acetosyringone enhances efficient Dunaliella transformation of Agrobacterium strains[2]. Acetosyringone is a phenolic compound from wounded plant cells, enables virA gene which encodes a membrane-bound kinase to phosphorylate itself and activate the virG gene product, which stimulates the transcription of other vir genes and itself[1]. Acetosyringone enhances efficient Dunaliella transformation of Agrobacterium strains[2].
m-chlorophenylpiperazine (m-CPP)
m-chlorophenylpiperazine (m-CPP) is a metabolite of trazodone. Trazodone (also sold under the brand names Desyrel, Oleptro, Beneficat, Deprax, Desirel, Molipaxin, Thombran, Trazorel, Trialodine, Trittico, and Mesyrel) is an antidepressant of the serotonin antagonist and reuptake inhibitor (SARI) class. It is a phenylpiperazine compound. Trazodone also has anxiolytic and hypnotic effects. Trazodone has considerably fewer prominent anticholinergic and sexual side effects than most of the tricyclic antidepressants (TCAs). (Wikipedia) D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists CONFIDENCE Parent Substance with Reference Standard (Level 1); INTERNAL_ID 1300 EAWAG_UCHEM_ID 2818; CONFIDENCE standard compound CONFIDENCE standard compound; EAWAG_UCHEM_ID 2818
Paeonilactone B
Xanthoxylin
obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree). Xanthoxylin is found in many foods, some of which are herbs and spices, german camomile, fats and oils, and pomegranate. Xanthoxylin is found in fats and oils. Xanthoxylin is obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2]. Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2].
phlorisobutyrophenone
Phlorisobutyrophenone, also known as 2-methyl-1-(2,4,6-trihydroxyphenyl)-1-propanone or 1-isobutanoyl-2,4,6-trihydroxybenzene, is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Phlorisobutyrophenone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Phlorisobutyrophenone can be found in a number of food items such as chickpea, common cabbage, angelica, and swamp cabbage, which makes phlorisobutyrophenone a potential biomarker for the consumption of these food products.
2,6-Dimethoxy-4-hydroxyacetophenone
A monohydroxyacetophenone that is acetophenone substituted by methoxy groups at positions 2 and 6 and a hydroxy group at position 4.
5-Hydroxyconiferyl alcohol
5-hydroxyconiferyl alcohol is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 5-hydroxyconiferyl alcohol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 5-hydroxyconiferyl alcohol can be found in a number of food items such as tree fern, narrowleaf cattail, asparagus, and garland chrysanthemum, which makes 5-hydroxyconiferyl alcohol a potential biomarker for the consumption of these food products. This compound belongs to the family of Methoxyphenols and Derivatives. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
Paraffin wax
Masticatory substance in chewing gum base, adhesive component, coatings, glazing agent (Japan). Liquid paraffin, or mineral oil, is a mixture of heavier alkanes, and has a number of names, including nujol, adepsine oil, alboline, glymol, medicinal paraffin, saxol, or USP mineral oil. It has a density of around 0.8 g/cm3. Liquid paraffin (medicinal) is used to aid bowel movement in persons suffering chronic constipation; it passes through the gastrointestinal tract without itself being taken into the body, but it limits the amount of water removed from the stool. In the food industry, where it may be called "wax", it can be used as a lubricant in mechanical mixing, applied to baking tins to ensure that loaves are easily released when cooked and as a coating for fruit or other items requiring a "shiny" appearance for sale. It is often used in infrared spectroscopy, as it has a relatively uncomplicated IR spectrum. When the sample to be tested is made into a mull (a very thick paste), liquid paraffin is added so it can be spread on the transparent (to infrared) mounting plates to be tested.; Paraffin wax (C25H52) is an excellent material to store heat, having a specific heat capacity of 2.14?2.9 J g?1 K?1 (joule per gram per kelvin) and a heat of fusion of 200?220 J g?1. This property is exploited in modified drywall for home building material: it is infused in the drywall during manufacture so that, when installed, it melts during the day, absorbing heat, and solidifies again at night, releasing the heat. Paraffin wax phase change cooling coupled with retractable radiators was used to cool the electronics of the Lunar Rover. Wax expands considerably when it melts and this allows its use in thermostats for industrial, domestic and, particularly, automobile purposes.; Paraffin wax is one of several acceptable candle waxes used in the Jewish menorah ritual.; Pure paraffin wax is an excellent electrical insulator, with an electrical resistivity of between 1013 and 1017 ohm metre. This is better than nearly all other materials except some plastics (notably teflon). It is an effective neutron moderator and was used in James Chadwicks 1932 experiments to identify the neutron. Paraffin wax is found in many foods, some of which are avocado, dill, sugar apple, and soursop. Masticatory substance in chewing gum base, adhesive component, coatings, glazing agent (Japan) D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Cis-stilbene oxide
Cis-stilbene oxide is part of the Bile secretion pathway. It is a substrate for: Epoxide hydrolase 1.
Bethanechol chloride
C78272 - Agent Affecting Nervous System > C66880 - Anticholinergic Agent > C29704 - Antimuscarinic Agent D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D010277 - Parasympathomimetics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists Bethanechol chloride (Carbamyl-β-methylcholine chloride), a parasympathomimetic agent, is a mAChR agonist that exerts its effects via directly stimulating the mAChR (M1, M2, M3, M4, and M5) of the parasympathetic nervous system[1].
2,4,5-Trimethoxybenzaldehyde
2,4,5-Trimethoxybenzaldehyde, also known as TMBZ or asaraldehyde, belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 2,4,5-Trimethoxybenzaldehyde has been detected, but not quantified, in several different foods, such as carrots, herbs and spices, root vegetables, and wild carrots. This could make 2,4,5-trimethoxybenzaldehyde a potential biomarker for the consumption of these foods. 2,4,5-trimethoxybenzaldehyde is a beige powder. (NTP, 1992) 2,4,5-trimethoxybenzaldehyde is a carbonyl compound. 2,4,5-Trimethoxybenzaldehyde is a natural product found in Mosla scabra, Alpinia flabellata, and other organisms with data available. Constituent of bitter principle of carrot seeds (Daucus carota) and sweetflag (Acorus calamus). 2,4,5-Trimethoxybenzaldehyde is found in many foods, some of which are root vegetables, wild carrot, herbs and spices, and carrot. Asarylaldehyde (Asaronaldehyde), a COX-2 inhibitor, significantly inhibits cyclooxygenase II (COX-2) activity with an IC50 value of 100 μg/mL[1]. Asarylaldehyde (Asaronaldehyde), a COX-2 inhibitor, significantly inhibits cyclooxygenase II (COX-2) activity with an IC50 value of 100 μg/mL[1].
Homoveratric acid
Homoveratric acid is the main metabolite of 3,4-dimethoxyphenylethylamine (DMPEA) in urine. It has been suggested that DMPEA and other amines are in higher concentrations in drug-free schizophrenics than in normal subjects. DMPEA is a the di-methylated metabolite of L-DOPA, the major treatment for Parkinsons disease (PD). (PMID 7059639, 14311254, 588645, 10834300). Homoveratric acid is found in olive. Homoveratric acid is the main metabolite of 3,4-dimethoxyphenylethylamine (DMPEA) in urine. It has been suggested that DMPEA and other amines are in higher concentrations in drug-free schizophrenics than in normal subjects. DMPEA is a the di-methylated metabolite of L-DOPA, the major treatment for Parkinsons disease (PD). (PMID 7059639, 14311254, 588645, 10834300). Homoveratric acid is a phenylacetic acid substituted at positions 3 and 4 by methoxy groups. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a dimethoxybenzene and a member of phenylacetic acids. Homoveratric acid is a natural product found in Olea europaea and Zingiber officinale with data available. A phenylacetic acid substituted at positions 3 and 4 by methoxy groups. 3,4-Dimethoxyphenylacetic acid is a building block in the chemical synthesis. 3,4-Dimethoxyphenylacetic acid is a building block in the chemical synthesis.
Dihydroferulate
Dihydroferulic acid is a monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 3 has been replaced by a 4-hydroxy-3-methoxyphenyl group. It has a role as a human xenobiotic metabolite, a plant metabolite, a mouse metabolite and an antioxidant. It is a monocarboxylic acid, a phenylpropanoid and a member of guaiacols. It is functionally related to a propionic acid. It is a conjugate acid of a dihydroferulate. 3-(4-Hydroxy-3-methoxyphenyl)propionic acid is a natural product found in Colchicum kotschyi, Bulbophyllum vaginatum, and other organisms with data available. Dihydroferulic acid, also known as 3-(4-hydroxy-3-methoxyphenyl)propionic acid or dihydroconiferylate, is classified as a member of the phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Dihydroferulic acid is considered to be slightly soluble (in water) and acidic. Dihydroferulic acid is a phenolic acid metabolite and was found to be significantly elevated in serum after whole grain consumption which makes this compound a potential serum biomarker of whole grain intake (PMID: 25646321). A monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 3 has been replaced by a 4-hydroxy-3-methoxyphenyl group. A polyphenol metabolite detected in biological fluids [PhenolExplorer] Dihydroferulic acid (Hydroferulic acid) is one of the main metabolites of curcumin and antioxidant/radical-scavenging properties with an IC50 value of 19.5 μM. Dihydroferulic acid is a metabolite of human gut microflora as well as a precursor of vanillic acid[1][2]. Dihydroferulic acid (Hydroferulic acid) is one of the main metabolites of curcumin and antioxidant/radical-scavenging properties with an IC50 value of 19.5 μM. Dihydroferulic acid is a metabolite of human gut microflora as well as a precursor of vanillic acid[1][2].
(+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol
(+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol is found in herbs and spices. (+)-3-(3,4-Methylenedioxyphenyl)-1,2-propanediol is a constituent of the wood of Sassafras root
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid
3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid is a metabolite of carbidopa. Carbidopa (Lodosyn) is a drug given to people with Parkinsons disease in order to inhibit peripheral metabolism of levodopa. This property is significant in that it allows a greater proportion of peripheral levodopa to cross the blood brain barrier for central nervous system effect. (Wikipedia)
4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one
4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one is found in herbs and spices. 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one is a constituent of Pogostemon cablin (patchouli). Constituent of Pogostemon cablin (patchouli). 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one is found in herbs and spices.
(S)-Batatic acid
(S)-Batatic acid is found in potato. (S)-Batatic acid is obtained from sweet potato infected with Ceratostomella fimbriat obtained from sweet potato infected with Ceratostomella fimbriata. (S)-Batatic acid is found in potato.
3-(3-hydroxy-4-methoxyphenyl)propanoic acid
3-(3-hydroxy-4-methoxyphenyl)propanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid. It is generated by abkar1 enzyme via a reduction-of-alpha-beta-unsaturated-compounds-pattern1 reaction. This reduction-of-alpha-beta-unsaturated-compounds-pattern1 occurs in human gut microbiota.
2-Hydroxy-3-(4-methoxyphenyl)propanoic acid
2-Hydroxy-3-(4-methoxyphenyl)propanoic acid is found in cereals and cereal products. 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid is a constituent of wheat, rye (Secale cereale), and barley (Hordeum vulgore). Constituent of wheat, rye (Secale cereale), and barley (Hordeum vulgore). 2-Hydroxy-4-methoxyphloretic acid is found in cereals and cereal products and rye.
Maltyl isobutyrate
Maltyl isobutyrate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
2-(Ethylamino)-4,5-dihydroxybenzamide
2-(Ethylamino)-4,5-dihydroxybenzamide is found in herbs and spices. 2-(Ethylamino)-4,5-dihydroxybenzamide is an alkaloid from Piper nigrum (pepper). Alkaloid from Piper nigrum (pepper). 2-(Ethylamino)-4,5-dihydroxybenzamide is found in herbs and spices.
1-(2,4,5-Trihydroxyphenyl)-1-butanone
Antioxidant, especially for fats and oils. Potential food packaging migration residue. Antioxidant, especies for fats and oils. Potential food packaging migration residue
5-Nitro-2-propoxyaniline
Once proposed for use as an artificial sweetener but now prohibited from use in food 5-Nitro-2-propoxyaniline, also known as P-4000 and Ultrasuss, is one of the strongest sweet-tasting substances known, about 4,000 times the intensity of sucrose. It is an orange solid that is only slightly soluble in water. It is stable in boiling water and dilute acids. Because of its possible toxicity, it is banned in the United States, although it is used in some European countries as an artificial sweetener. Once proposed for use as an artificial sweetener but now prohibited from use in food
1-(2-Thienyl)-1-heptanone
1-(2-Thienyl)-1-heptanone is found in animal foods. 1-(2-Thienyl)-1-heptanone is a constituent of roast beef aroma. Constituent of roast beef aroma. 1-(2-Thienyl)-1-heptanone is found in animal foods.
(S)-2-(4-Methoxyphenoxy)propanoic acid
(S)-2-(4-Methoxyphenoxy)propanoic acid is detected in Arabian coffee as a partial racemate (80\\% o.p.). Detected in Arabian coffee as a partial racemate (80\\% o.p.)
3-(3-Hydroxyphenyl)-2-methyllactic acid
3-(3-Hydroxyphenyl)-2-methyllactic acid is a metabolite of carbidopa. Carbidopa (Lodosyn) is a drug given to people with Parkinsons disease in order to inhibit peripheral metabolism of levodopa. This property is significant in that it allows a greater proportion of peripheral levodopa to cross the blood brain barrier for central nervous system effect. (Wikipedia)
5-Aminosalicyl-glycine
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
Aethallymal
N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CA - Barbiturates, plain
Hydroxytyrosol Acetate
Hydroxytyrosol acetate belongs to tyrosols and derivatives class of compounds. Those are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. Hydroxytyrosol acetate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Hydroxytyrosol acetate can be found in olive, which makes hydroxytyrosol acetate a potential biomarker for the consumption of this food product. Hydroxytyrosol acetate is found in the olive oil with an antioxidant activity. Hydroxytyrosol acetate had a weaker DPPH radical scavenging activity?than hydroxytyrosol[1]. Hydroxytyrosol acetate is found in the olive oil with an antioxidant activity. Hydroxytyrosol acetate had a weaker DPPH radical scavenging activity?than hydroxytyrosol[1].
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
4-hydroxy-3-methoxybenzoic acid ethyl ester
Flavouring compound [Flavornet]
HTy-Ac
Hydroxytyrosol Acetate is a natural product found in Olea europaea with data available. Hydroxytyrosol acetate is found in the olive oil with an antioxidant activity. Hydroxytyrosol acetate had a weaker DPPH radical scavenging activity?than hydroxytyrosol[1]. Hydroxytyrosol acetate is found in the olive oil with an antioxidant activity. Hydroxytyrosol acetate had a weaker DPPH radical scavenging activity?than hydroxytyrosol[1].
Xanthoxylin
obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree). Xanthoxylin is found in many foods, some of which are herbs and spices, german camomile, fats and oils, and pomegranate. Xanthoxylin is a carboxylic ester. It is functionally related to a phloroglucinol. Xanthoxylin is a natural product found in Euphorbia portulacoides, Pulicaria incisa, and other organisms with data available. Xanthoxylin is found in fats and oils. Xanthoxylin is obtained from Zanthoxylum piperitum (Japanese pepper tree) and Sapium sebiferum (Chinese tallowtree Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2]. Xanthoxylin (Xanthoxyline) is isolated from Zanthoxylum simulans. Xanthoxylin (Xanthoxyline) has antifungal and antispasmodic activities[1][2].
Cantharidin
Cantharidin appears as brown to black powder or plates or scales. Formerly used as a counterirritant and vesicant. Used for the removal of warts. Used as an experimental anti tumor agent. Active ingredient in spanish fly, a reputed aphrodisiac. (EPA, 1998) Cantharidin is a monoterpenoid with an epoxy-bridged cyclic dicarboxylic anhydride structure secreted by many species of blister beetle, and most notably by the Spanish fly, Lytta vesicatoria. Natural toxin inhibitor of protein phosphatases 1 and 2A. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a herbicide. It is a monoterpenoid and a cyclic dicarboxylic anhydride. Cantharidin is a naturally occurring odorless, colorless fatty substance of the terpenoid class that is produced as an oral fluid in the alimentary canal of the male blister beetle. For its natural purpose, the male blister beetle secretes and presents the cantharidin to a female beetle as a copulatory gift during mating. Post-copulation, the female beetle places the cantharidin over her eggs as protection against any potential predators. Available synthetically since the 1950s, topical applications of cantharidin have been used predominantly as a treatment for cutaneous warts since that time. In 1962 however, marketers of cantharidin failed to produce sufficient efficacy data, resulting in the FDA revision of approval of cantharidin. Today, topical cantharidin products do not necessarily demonstrate any particular better effectiveness at treating topical skin conditions like warts than other commonly available vesicant and/or keratolytics although various studies have also investigated the possibility of using cantharidin as an inflammatory model or in cancer treatment. Regardless, the onging lack of FDA approval is likely related to certain toxic effects that were observed following oral ingestion, which includes ulceration of the gastrointestinal and genitourinary tracts, along with electrolyte and renal function disturbance in humans and animals. Cantharidin is a natural product found in Epicauta fabricii, Epicauta sericans, and other organisms with data available. A toxic compound, isolated from the Spanish fly or blistering beetle (Lytta (Cantharis) vesicatoria) and other insects. It is a potent and specific inhibitor of protein phosphatases 1 (PP1) and 2A (PP2A). This compound can produce severe skin inflammation, and is extremely toxic if ingested orally. C78284 - Agent Affecting Integumentary System D009676 - Noxae > D007509 - Irritants D004791 - Enzyme Inhibitors Same as: D11745 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.511
Orsellinic
2,4-dihydroxy-6-methylbenzoic acid ethyl ester is a 4-hydroxybenzoate ester. Ethyl 2,4-dihydroxy-6-methylbenzoate is a natural product found in Parmotrema reticulatum, Parmotrema tinctorum, and other organisms with data available. Ethyl orsellinate is a lichen metabolite and a derivative of lecanoric acid with antiproliferative and antitumour activities[1]. Ethyl Orsellinate is against A. salina for the cytotoxic activity with an LC50 of 495 μM[2]. Ethyl orsellinate is a lichen metabolite and a derivative of lecanoric acid with antiproliferative and antitumour activities[1]. Ethyl Orsellinate is against A. salina for the cytotoxic activity with an LC50 of 495 μM[2].
Atraric acid
Atraric acid (Methyl atrarate) is a specific androgen receptor (AR) antagonist with anti-inflammatory and anticancer effects. Atraric acid represses the expression of the endogenous prostate specific antigen gene in both LNCaP and C4-2 cells. Atraric acid can also inhibit the synthesis of NO and cytokine, and suppress the MAPK-NFκB signaling pathway. Atraric acid can be used to research prostate diseases and inflammatory diseases[1][2]. Atraric acid (Methyl atrarate) is a specific androgen receptor (AR) antagonist with anti-inflammatory and anticancer effects. Atraric acid represses the expression of the endogenous prostate specific antigen gene in both LNCaP and C4-2 cells. Atraric acid can also inhibit the synthesis of NO and cytokine, and suppress the MAPK-NFκB signaling pathway. Atraric acid can be used to research prostate diseases and inflammatory diseases[1][2].
6-Methyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carbaldehyde #
4-methybenzophenone
CONFIDENCE standard compound; INTERNAL_ID 944; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9410; ORIGINAL_PRECURSOR_SCAN_NO 9406 CONFIDENCE standard compound; INTERNAL_ID 944; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9596; ORIGINAL_PRECURSOR_SCAN_NO 9593 CONFIDENCE standard compound; INTERNAL_ID 944; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9624; ORIGINAL_PRECURSOR_SCAN_NO 9620 CONFIDENCE standard compound; INTERNAL_ID 944; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9644; ORIGINAL_PRECURSOR_SCAN_NO 9642 CONFIDENCE standard compound; INTERNAL_ID 944; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9672; ORIGINAL_PRECURSOR_SCAN_NO 9669 CONFIDENCE standard compound; INTERNAL_ID 944; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9637; ORIGINAL_PRECURSOR_SCAN_NO 9636
Me ester-(S)-alpha-Amino-5-hydroxy-2-pyridinepropanoic acid
3-hydroxy-5,6-dimethoxy-2-methylcyclohepta-2,4,6-trienone|crototropone
2,6-dihydroxy-3,4-dimethylbenzoic acid methyl ester
3,4-Dihydro-4,4-dimethyl-2,3-bifuran-5,5(2H,2H)-dione
3,5-dimethylorsellinic acid
A member of the class of dihydroxybenzoic acids that is o-orsellinic acid carrying two additional methyl substituents at positions 3 and 5.
3,4,5-Trimethoxybenzaldehyde
3,4,5-Trimethoxybenzaldehyde is a natural product found in Zanthoxylum ailanthoides, Cassia grandis, and other organisms with data available. 3,4,5-Trimethoxybenzaldehyde is an intermediate for the synthesis of various pharmaceuticals, especially for trimethoprim used to research bacterial infections, including urinary tract pathogens infection. 3,4,5-Trimethoxybenzaldehyde is an intermediate for the synthesis of various pharmaceuticals, especially for trimethoprim used to research bacterial infections, including urinary tract pathogens infection.
Hydroxytyrosol acetate
Hydroxytyrosol acetate is found in the olive oil with an antioxidant activity. Hydroxytyrosol acetate had a weaker DPPH radical scavenging activity?than hydroxytyrosol[1]. Hydroxytyrosol acetate is found in the olive oil with an antioxidant activity. Hydroxytyrosol acetate had a weaker DPPH radical scavenging activity?than hydroxytyrosol[1].
3,4-dihydro-5-[(1R)-1-hydroxyethyl][2,2-bifuran]-5(2H)-one
4,6-dihydroxy-5-methoxy-7-methyl-1,3-dihydroisobenzofuran
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-methyl-6-(1-methylethyl)-
(2E,7E)-4,9-Dioxo-2,7-decadienoic acid|<2E,7E>-4,9-Dioxo-2,7-decadienoic acid|vermiculic acid|[2E,7E]-4,9-Dioxo-2,7-decadienoic acid
Me ester-6-Ethyl-2,4-dihydroxy-3-methylbenzoic acid
(3R,5S,7S,8S,9S)-3,8-epoxy-7-hydroxy-Delta4,11-dihyronepetalactone|jatamanin B
1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)ethanone
2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
Ethyl 2,4-dihydroxy-6-methylbenzoate
Ethyl orsellinate is a lichen metabolite and a derivative of lecanoric acid with antiproliferative and antitumour activities[1]. Ethyl Orsellinate is against A. salina for the cytotoxic activity with an LC50 of 495 μM[2]. Ethyl orsellinate is a lichen metabolite and a derivative of lecanoric acid with antiproliferative and antitumour activities[1]. Ethyl Orsellinate is against A. salina for the cytotoxic activity with an LC50 of 495 μM[2].
Sparassol
2-hydroxy-4-methoxy-6-methylbenzoic acid methyl ester is a methoxybenzoic acid. Sparassol is a natural product found in Blasia pusilla, Sparassis crispa, and other organisms with data available.
3-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-1-one
3-Hydroxy-4-(alpha-hydroxy-isopropyl)-benzoesaeure|3-hydroxy-4-(alpha-hydroxy-isopropyl)-benzoic acid|3-Hydroxy-4alpha-hydroxyisopropylbenzoesaeure|3.41-Dioxy-4-isopropyl-benzol-carbonsaeure-(1)|3.41-Dioxy-cuminsaeure
6-hydroxy-1-oxo-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde|canangone
2-Propanone, 1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-
2,6-dimethoxy-3,5-dimethyl-1,4-benzoquinone|2,6-Dimethoxy-3,5-dimethyl-benzochinon|2,6-Dimethoxy-3,5-dimethyl-[1,4]benzochinon|2,6-dimethoxy-3,5-dimethyl-[1,4]benzoquinone
1-(2-Oxo-5-pyrrolidinyl)-5-hydroxy-3-methyl-3-pyrroline-2-one
Tolpal
Tolazoline hydrochloride is a member of benzenes. A vasodilator that apparently has direct actions on blood vessels and also increases cardiac output. Tolazoline can interact to some degree with histamine, adrenergic, and cholinergic receptors, but the mechanisms of its therapeutic effects are not clear. It is used in treatment of persistent pulmonary hypertension of the newborn. See also: Tolazoline (has active moiety). C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Tolazoline (Imidaline) hydrochloride is an alpha-adrenergic receptor inhibitor. Tolazoline (Imidaline) hydrochloride is an alpha-adrenergic receptor inhibitor.
Atraric_acid
Methyl beta-orcinolcarboxylate is a 4-hydroxybenzoate ester. Methyl 2,4-dihydroxy-3,6-dimethylbenzoate is a natural product found in Usnea angulata, Xylosma longifolia, and other organisms with data available. Atraric acid (Methyl atrarate) is a specific androgen receptor (AR) antagonist with anti-inflammatory and anticancer effects. Atraric acid represses the expression of the endogenous prostate specific antigen gene in both LNCaP and C4-2 cells. Atraric acid can also inhibit the synthesis of NO and cytokine, and suppress the MAPK-NFκB signaling pathway. Atraric acid can be used to research prostate diseases and inflammatory diseases[1][2]. Atraric acid (Methyl atrarate) is a specific androgen receptor (AR) antagonist with anti-inflammatory and anticancer effects. Atraric acid represses the expression of the endogenous prostate specific antigen gene in both LNCaP and C4-2 cells. Atraric acid can also inhibit the synthesis of NO and cytokine, and suppress the MAPK-NFκB signaling pathway. Atraric acid can be used to research prostate diseases and inflammatory diseases[1][2].
ortho-Chlorophenylpiperazine
CONFIDENCE standard compound; EAWAG_UCHEM_ID 3470
CHLORDIMEFORM
CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5932; ORIGINAL_PRECURSOR_SCAN_NO 5931 D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5943; ORIGINAL_PRECURSOR_SCAN_NO 5942 CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5951; ORIGINAL_PRECURSOR_SCAN_NO 5949 CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5951; ORIGINAL_PRECURSOR_SCAN_NO 5949 CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5958; ORIGINAL_PRECURSOR_SCAN_NO 5956 CONFIDENCE standard compound; INTERNAL_ID 751; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5950; ORIGINAL_PRECURSOR_SCAN_NO 5948
Deoxybenzoin
CONFIDENCE standard compound; INTERNAL_ID 1009; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9584; ORIGINAL_PRECURSOR_SCAN_NO 9581 CONFIDENCE standard compound; INTERNAL_ID 1009; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9596; ORIGINAL_PRECURSOR_SCAN_NO 9593 INTERNAL_ID 1009; CONFIDENCE standard compound; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9596; ORIGINAL_PRECURSOR_SCAN_NO 9593 CONFIDENCE standard compound; INTERNAL_ID 1009; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9624; ORIGINAL_PRECURSOR_SCAN_NO 9620 CONFIDENCE standard compound; INTERNAL_ID 1009; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9644; ORIGINAL_PRECURSOR_SCAN_NO 9642 CONFIDENCE standard compound; INTERNAL_ID 1009; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9672; ORIGINAL_PRECURSOR_SCAN_NO 9669 CONFIDENCE standard compound; INTERNAL_ID 1009; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9637; ORIGINAL_PRECURSOR_SCAN_NO 9636
methoxy(methoxymethoxymethoxymethoxymethoxy)methane
4-FLUORO-2-METHYL (1,3-DIOXOLAN-2-YLMETHYL)BENZENE
2-Methyl-2,3-dihydro-1H-cyclopenta[a]naphthalen-1-one
ethyl 1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxylate
3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoic acid
(2,6-dimethoxy-4-methylphenyl)boronic acid(SALTDATA: FREE)
2-Pyridinecarbamicacid, 5-methyl-, ethyl ester, 1-oxide
(1-(6-Fluoropyridin-2-yl)pyrrolidin-3-yl)methanol
C10H13FN2O (196.10118599999998)
(2-Fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl)methanol
C10H13FN2O (196.10118599999998)
Ethyl 6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxylate
(1-(TETRAHYDRO-2H-PYRAN-2-YL)-1H-PYRAZOL-3-YL)BORONIC ACID
2,2,2-TRIFLUORO-N-(PIPERIDIN-4-YL)ACETAMIDE
C7H11F3N2O (196.08234319999997)
1-(2-thienylmethyl)piperidin-4-amine(SALTDATA: 2HCl)
C10H16N2S (196.10341359999998)
Ethyl 4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxylate
1-[(2-METHYL-1,3-THIAZOL-4-YL)METHYL]PIPERIDINE
C10H16N2S (196.10341359999998)
5-Pyrimidinecarboxylic acid, 4-amino-2-(propylamino)- (9CI)
(7-CHLOROTHIAZOLO[5,4-D]PYRIMIDIN-2-YL)ISOPROPYLAMINE
Benzoic acid, 3,4-diamino-2-methoxy-, methyl ester (9CI)
6-hydroxy-2-methyl-pyrimidine-4-acetic acid ethyl ester
N-(cyclohexylmethyl)-1,3-thiazol-2-amine
C10H16N2S (196.10341359999998)
1-(PYRIDIN-2-YL)-6,7-DIHYDRO-5H-CYCLOPENTA[C]PYRIDINE
ethyl 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxylate
2-[(2-amino-2-methyl-propyl)amino]thiazole-5-carbonitrile
ethyl 6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate
2-(Difluoromethyl)-1-phenyl-4,5-dihydro-1H-imidazole
1H-Pyrrole-3-carboxylic acid, 5-(aminocarbonyl)-4-methyl-, ethyl ester
3-Pyridinecarboxylicacid,6-methoxy-2-(methylamino)-,methylester(9CI)
N-(5-fluoropyridin-2-yl)-2,2-dimethylpropanamide
C10H13FN2O (196.10118599999998)
[()-(4-amino-2-hydroxy-4-oxobutyl)trimethylammonium] chloride
1-BUTYL-6-OXO-1,6-DIHYDROPYRIDAZINE-3-CARBOXYLIC ACID
METHYL 4-(HYDROXYIMINOMETHYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLATE
Methoxy(4-methoxyphenyl)dimethylsilane
C10H16O2Si (196.09195160000002)
N-(5-AMINO-2-METHYLPHENYL)-2-METHYLPROPANAMIDE
C10H13FN2O (196.10118599999998)
(R)-3-Amino-3-(6-methoxy-3-pyridyl)-propionic acid
Ethyl 5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
Benzoicacid,2,3-diamino-5-methoxy-,methylester(9CI)
(1-(TETRAHYDRO-2H-PYRAN-2-YL)-1H-PYRAZOL-4-YL)BORONIC ACID
1-(+)-CARBOXYMENTHYL-2,3:4,5-DI-O-CYCLOHEXYLIDENE-L-MYO-INOSITOL
1H-Indene-3-acetonitrile,-alpha--(1-aminoethylidene)-(9CI)
methyl 5-hydroxy-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
1-(2-THIOPHEN-2-YL-ETHYL)PIPERAZINE
C10H16N2S (196.10341359999998)
(2S)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride
(2R)-2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium chloride
2-Methoxyphenol trimethylsilyl ether
C10H16O2Si (196.09195160000002)
Silane, (4-methoxyphenoxy)trimethyl-
C10H16O2Si (196.09195160000002)
N,N-Dimethyl-N-(2-(methylthio)pyrimidin-5-yl)formimidamide
Silane, (3-methoxyphenoxy)trimethyl-
C10H16O2Si (196.09195160000002)
Tolazoline hydrochloride
C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Tolazoline (Imidaline) hydrochloride is an alpha-adrenergic receptor inhibitor. Tolazoline (Imidaline) hydrochloride is an alpha-adrenergic receptor inhibitor.
(5S)-3-acetyl-5-[(2S)-butan-2-yl]-2,4-dioxopyrrolidin-3-ide
3-Chlorophenyl piperazine
A N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone. D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D017366 - Serotonin Receptor Agonists
2-(difluoromethyl)lysine
A fluoroamino acid that is lysine with a difluoromethyl group at position 2.
Chlorphenamidine
D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors D004791 - Enzyme Inhibitors > D014475 - Uncoupling Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
ethallobarbital
N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CA - Barbiturates, plain
tenuazonic acid(1-)
An organic anion that is the carbanion obtained by removal of the acidic proton from position 3 of tenuazonic acid; major speies at pH 7.3.
6-hydroxy-1-oxo-2-oxaspiro[4.5]dec-7-ene-8-carbaldehyde
1-(4,6-dihydroxy-2-methoxy-3-methylphenyl)ethanone
2,4-dihydroxy-6-methoxy-3-methylacetophenone
{"Ingredient_id": "HBIN004324","Ingredient_name": "2,4-dihydroxy-6-methoxy-3-methylacetophenone","Alias": "2,4-dihydroxy-6-methoxy-3-methylaceto-phenone","Ingredient_formula": "C10H12O4","Ingredient_Smile": "CC1=C(C=C(C(=C1O)C(=O)C)OC)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "25894;5987","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2-Benzyl-2-isopropenylmalononitrile
{"Ingredient_id": "HBIN005353","Ingredient_name": "2-Benzyl-2-isopropenylmalononitrile","Alias": "2-(phenylmethyl)-2-prop-1-en-2-yl-propanedinitrile; Propanedinitrile, (1-methylethenyl)(phenylmethyl)-; 2-isopropenyl-2-(phenylmethyl)propanedinitrile; 2-(benzyl)-2-isopropenyl-malononitrile; 2-(phenylmethyl)-2-prop-1-en-2-ylpropanedinitrile","Ingredient_formula": "C13H12N2","Ingredient_Smile": "CC(=C)C(CC1=CC=CC=C1)(C#N)C#N","Ingredient_weight": "196.25 g/mol","OB_score": "52.43605375","CAS_id": "NA","SymMap_id": "SMIT10784","TCMID_id": "NA","TCMSP_id": "MOL009694","TCM_ID_id": "NA","PubChem_id": "561221","DrugBank_id": "NA"}
3, 4-dihydroxybenzenepropionic acid methyl ester
{"Ingredient_id": "HBIN007389","Ingredient_name": "3, 4-dihydroxybenzenepropionic acid methyl ester","Alias": "NA","Ingredient_formula": "C10H12O4","Ingredient_Smile": "COC(=O)CCC1=CC(=C(C=C1)O)O","Ingredient_weight": "196.2 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40846","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "579668","DrugBank_id": "NA"}
anticancer benzenoid pmv70p691-58
{"Ingredient_id": "HBIN016311","Ingredient_name": "anticancer benzenoid pmv70p691-58","Alias": "NA","Ingredient_formula": "C10H12O4","Ingredient_Smile": "CC(C(=O)C1=CC(=C(C=C1)O)OC)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "1386","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
β-orcinolcarboxylate
{"Ingredient_id": "HBIN018217","Ingredient_name": "\u03b2-orcinolcarboxylate","Alias": "NA","Ingredient_formula": "C10H12O4","Ingredient_Smile": "CC1=CC(=C(C(=C1C(=O)OC)O)C)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "36841","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}