Exact Mass: 252.0872
Exact Mass Matches: 252.0872
Found 500 metabolites which its exact mass value is equals to given mass value 252.0872
,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Benzo[a]pyrene
Benzo[a]pyrene appears as a liquid. Presents a threat to the environment. Immediate steps should be taken to limits its spread to the environment. Easily penetrates the soil and contaminates groundwater or nearby waterways. Benzo[a]pyrene is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It has a role as a carcinogenic agent and a mouse metabolite. Benzo[a]pyrene is a natural product found in Angelica sinensis and Homo sapiens with data available. 3,4-Benzpyrene is a crystalline, aromatic hydrocarbon consisting of five fused benzene rings and formed during the incomplete combustion of organic matter. 3,4-Benzpyrene is primarily found in gasoline and diesel exhaust, cigarette smoke, coal tar and coal tar pitch, charcoal-broiled foods and certain other foods, amino acids, fatty acids and carbohydrate pyrolysis products, soot smoke, creosote oil, petroleum asphalt and shale oils. This substance is used only for research purposes. 3,4-Benzpyrene is reasonably anticipated to be a human carcinogen. (NCI05) Benzo[a]pyrene is one of over 100 different polycyclic aromatic hydrocarbons (PAHs). PAHs are chemicals that are formed during the incomplete burning organic substances, such as fossil fuels. They are usually found as a mixture containing two or more of these compounds. It is one ingredient of cigarette. (L10) A potent mutagen and carcinogen. It is a public health concern because of its possible effects on industrial workers, as an environmental pollutant, an as a component of tobacco smoke. See also: Tobacco Leaf (part of) ... View More ... Benzo[a]pyrene, also known as 3,4-Benzopyrene or 3,4-BP, is classified as a member of the Benzopyrenes. Benzopyrenes are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. Benzo[a]pyrene is formally rated as a carcinogenic (IARC 1) potentially toxic compound. Benzo[a]pyrene is a crystalline, aromatic hydrocarbon consisting of five fused benzene rings and formed during the incomplete combustion of organic matter. Benzo[a]pyrene is primarily found in gasoline and diesel exhaust, cigarette smoke, coal tar and coal tar pitch, charcoal-broiled foods and certain other foods, amino acids, fatty acids and carbohydrate pyrolysis products, soot smoke, creosote oil, petroleum asphalt and shale oils. This substance is used only for research purposes. Benzo[a]pyrene is reasonably anticipated to be a human carcinogen (NCI05). Its diol epoxide metabolites (more commonly known as BPDE) react and bind to DNA, resulting in mutations and eventually cancer. It is listed as a Group 1 carcinogen by the IARC. In the 18th century a scrotal cancer of chimney sweepers, the chimney sweeps carcinoma, was already connected to soot. [Wikipedia] An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. Benzo[a]pyrene shows lung carcinogenicity in animal models, and it is frequently used in chemoprevention studies. Benzo[a]pyrene shows lung carcinogenicity in animal models, and it is frequently used in chemoprevention studies.
Oxcarbazepine
Oxcarbazepine is structurally a derivative of carbamazepine, adding an extra oxygen atom to the benzylcarboxamide group. This difference helps reduce the impact on the liver of metabolizing the drug, and also prevents the serious forms of anemia occasionally associated with carbamazepine. Aside from this reduction in side effects, it is thought to have the same mechanism as carbamazepine - sodium channel inhibition - and is generally used to treat partial seizures in epileptic children and adults. D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AF - Carboxamide derivatives D065693 - Cytochrome P-450 Enzyme Inducers > D065701 - Cytochrome P-450 CYP3A Inducers C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D049990 - Membrane Transport Modulators
Carbamazepine-10,11-epoxide
Carbamazepine-10,11-epoxide is a metabolite of carbamazepine. Carbamazepine (CBZ) is an anticonvulsant and mood-stabilizing drug used primarily in the treatment of epilepsy and bipolar disorder, as well as trigeminal neuralgia. (Wikipedia) CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1073 CONFIDENCE standard compound; EAWAG_UCHEM_ID 916 CONFIDENCE standard compound; INTERNAL_ID 2038
Deoxyinosine
Deoxyinosine is a nucleoside that is formed when hypoxanthine is attached to a deoxyribose ring (also known as a ribofuranose) via a beta-N9-glycosidic bond. Deoxyinosine is found in DNA while inosine is found in RNA. Inosine is a nucleic acid important for RNA editing. Adenosine deaminase (ADA) catalyzes the conversion of adenosine and deoxyadenosine to inosine and deoxyinosine, respectively. ADA-deficient individuals suffer from severe combined immunodeficiency (SCID) and are unable to produce significant numbers of mature T or B lymphocytes. This occurs as a consequence of the accumulation of ADA substrates or their metabolites. Inosine is also an intermediate in a chain of purine nucleotides reactions required for muscle movements. Moreover, deoxyinosine is found to be associated with purine nucleoside phosphorylase (PNP) deficiency, which is an inborn error of metabolism. Isolated from Phaseolus vulgaris (kidney bean). 2-Deoxyinosine is found in pulses, yellow wax bean, and green bean. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 2’-deoxyadenosine inhibits the growth of human colon-carcinoma cell lines and is found to be associated with purine nucleoside phosphorylase (PNP) deficiency. 2’-deoxyadenosine inhibits the growth of human colon-carcinoma cell lines and is found to be associated with purine nucleoside phosphorylase (PNP) deficiency.
Phenytoin
An anticonvulsant that is used in a wide variety of seizures. It is also an anti-arrhythmic and a muscle relaxant. The mechanism of therapeutic action is not clear, although several cellular actions have been described including effects on ion channels, active transport, and general membrane stabilization. The mechanism of its muscle relaxant effect appears to involve a reduction in the sensitivity of muscle spindles to stretch. Phenytoin has been proposed for several other therapeutic uses, but its use has been limited by its many adverse effects and interactions with other drugs. [PubChem] CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3943; ORIGINAL_PRECURSOR_SCAN_NO 3941 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3971; ORIGINAL_PRECURSOR_SCAN_NO 3969 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3970; ORIGINAL_PRECURSOR_SCAN_NO 3969 CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3970; ORIGINAL_PRECURSOR_SCAN_NO 3969 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3951; ORIGINAL_PRECURSOR_SCAN_NO 3950 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3943; ORIGINAL_PRECURSOR_SCAN_NO 3941 CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3985; ORIGINAL_PRECURSOR_SCAN_NO 3983 CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3971; ORIGINAL_PRECURSOR_SCAN_NO 3969 CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3951; ORIGINAL_PRECURSOR_SCAN_NO 3950 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3953; ORIGINAL_PRECURSOR_SCAN_NO 3948 CONFIDENCE standard compound; INTERNAL_ID 827; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3953; ORIGINAL_PRECURSOR_SCAN_NO 3948 CONFIDENCE standard compound; INTERNAL_ID 920; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3985; ORIGINAL_PRECURSOR_SCAN_NO 3983 D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AB - Hydantoin derivatives D065693 - Cytochrome P-450 Enzyme Inducers > D065694 - Cytochrome P-450 CYP1A2 Inducers C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants CONFIDENCE standard compound; EAWAG_UCHEM_ID 3319 D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker
Benzo[b]fluoranthene
Benzo[k]fluoranthene
Nebularine
Nebularine, also known as purine riboside is found in mushrooms. Nebularine can be isolated from the mushroom Clitocybe nebularis (clouded agaric). Nebularine is a nucleoside analog that is used in a variety of enzyme studies. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D000970 - Antineoplastic Agents KEIO_ID P081; [MS2] KO009216 KEIO_ID P081
2-Hydroxycarbamazepine
CONFIDENCE standard compound; INTERNAL_ID 4111 CONFIDENCE standard compound; INTERNAL_ID 2347
7-methoxyisoflavone
A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 7. relative retention time with respect to 9-anthracene Carboxylic Acid is 1.174 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.177 7-Methoxyisoflavone is an isoflavone derivative and also an activator of adenosine monophosphate-activated protein kinase (AMPK).
Cycasin
Cycasin is an alkaloid from seeds of the false sago Cycas circinalis and sago cycas Cycas revoluta (Cycadaceae). Carcinogen of significance in human nutrition; but in practice the toxin is present in the seeds of the plant and the pith is used as a food source. Isolated from human milk D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009498 - Neurotoxins
4-O-Methylisoflavone
A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 4.
Benzo[e]pyrene
3-Hydroxycarbamazepine
3-Hydroxycarbamazepine is a metabolite of carbamazepine. Carbamazepine (CBZ) is an anticonvulsant and mood-stabilizing drug used primarily in the treatment of epilepsy and bipolar disorder, as well as trigeminal neuralgia. (Wikipedia)
Anatoxin a(s)
3-Methoxyflavone
The parent member of the class of 3-methoxyflavones that is flavone which carries a methoxy group at the 3-position.
5-Deoxyinosine
A 5-deoxyribonucleoside in which hypoxanthine is attached to 5-deoxyribofuranose via a beta-N(9)-glycosidic bond.
Methyl 3,4,5-trimethoxycinnamate
Methyl-3,4,5-trimethoxy cinnamate is an alkyl cinnamate obtained by the formal condensation of the carboxy group of 3,4,5-trimethoxycinnamic acid with methanol. It is a member of methoxybenzenes and an alkyl cinnamate. Methyl 3,4,5-trimethoxycinnamate is a natural product found in Hedysarum polybotrys, Piper arborescens, and other organisms with data available. Methyl 3,4,5-trimethoxycinnamate is found in herbs and spices. Methyl 3,4,5-trimethoxycinnamate is isolated from Piper longum (long pepper) and other plant species. Isolated from Piper longum (long pepper) and other plant subspecies Methyl 3,4,5-trimethoxycinnamate is found in herbs and spices.
1-(2,4,6-Trimethoxyphenyl)-1,3-butanedione
1-(2,4,6-Trimethoxyphenyl)-1,3-butanedione is found in herbs and spices. 1-(2,4,6-Trimethoxyphenyl)-1,3-butanedione is a constituent of Eugenia caryophyllata (clove) oil
Pterosin J
Isolated from Pteridium aquilinum (bracken fern). Pterosin J is found in green vegetables and root vegetables. Pterosin J is found in green vegetables. Pterosin J is isolated from Pteridium aquilinum (bracken fern).
7-Hydroxy-2-methylisoflavone
7-Hydroxy-2-methylisoflavone is found in herbs and spices. 7-Hydroxy-2-methylisoflavone is isolated from roots of Glycyrrhiza glabra (licorice). Isolated from roots of Glycyrrhiza glabra (licorice). 7-Hydroxy-2-methylisoflavone is found in tea and herbs and spices.
Methylhalfordinol
Methylhalfordinol is found in fruits. Methylhalfordinol is an alkaloid from ripe fruits of Aegle marmelos (bael fruit) and the aerial parts of Triphasia trifolia (limeberry). Alkaloid from ripe fruits of Aegle marmelos (bael fruit) and the aerial parts of Triphasia trifolia (limeberry). Methylhalfordinol is found in fruits.
Anisindione
Anisindione is a synthetic anticoagulant and an indanedione derivative. It prevents the formation of active procoagulation factors II, VII, IX, and X, as well as the anticoagulant proteins C and S, in the liver by inhibiting the vitamin K-mediated gamma-carboxylation of precursor proteins. C78275 - Agent Affecting Blood or Body Fluid > C263 - Anticoagulant Agent
4-Hydroxyvalerylcarnitine
4-Hydroxyvalerylcarnitine is an acylcarnitine. More specifically, it is an 4-hydroxypentanoic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. 4-Hydroxyvalerylcarnitine is therefore classified as a short chain AC. As a short-chain acylcarnitine 4-Hydroxyvalerylcarnitine is a member of the most abundant group of carnitines in the body, comprising more than 50\\% of all acylcarnitines quantified in tissues and biofluids (PMID: 31920980). Some short-chain carnitines have been studied as supplements or treatments for a number of diseases, including neurological disorders and inborn errors of metabolism. In particular 4-Hydroxyvalerylcarnitine is elevated in the blood or plasma of individuals with 3-hydroxy-3-methylglutaryl-coenzyme A lyase deficiency (PMID: 28583327) and holocarboxylase synthetase deficiency (PMID: 27114915). It is also decreased in the blood or plasma of individuals with psoriasis (PMID: 33391503). Carnitine acetyltransferase (CrAT, EC:2.3.1.7) is responsible for the synthesis of all short-chain and short branched-chain acylcarnitines (PMID: 23485643). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
4-(3-Phosphonopropyl)piperazine-2-carboxylic acid
9-Oxo-10-acridineacetic acid
D007155 - Immunologic Factors > D007369 - Interferon Inducers
[(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate
7-Methoxyflavone
7-Methoxyflavone is a compound isolated from Zornia brasiliensis. 7-Methoxyflavone has peripheral antinociceptive activity. 7-Methoxyflavone inhibits paw-licking time in the neurogenic phase of the formalin pain response (65.6\%) and did not decrease the nociceptive response in the inflammatory phase[1].
Procyazine
CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3705; ORIGINAL_PRECURSOR_SCAN_NO 3703 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3707; ORIGINAL_PRECURSOR_SCAN_NO 3705 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3700; ORIGINAL_PRECURSOR_SCAN_NO 3698 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3716; ORIGINAL_PRECURSOR_SCAN_NO 3711 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3712; ORIGINAL_PRECURSOR_SCAN_NO 3707 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7864; ORIGINAL_PRECURSOR_SCAN_NO 7862 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7870; ORIGINAL_PRECURSOR_SCAN_NO 7866 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7885; ORIGINAL_PRECURSOR_SCAN_NO 7882 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7886; ORIGINAL_PRECURSOR_SCAN_NO 7883 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7900; ORIGINAL_PRECURSOR_SCAN_NO 7898 CONFIDENCE standard compound; INTERNAL_ID 1227; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7908; ORIGINAL_PRECURSOR_SCAN_NO 7903
6-Methylflavonol
relative retention time with respect to 9-anthracene Carboxylic Acid is 1.301 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.299
7-Hydroxy-3-methylflavone
relative retention time with respect to 9-anthracene Carboxylic Acid is 1.155 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.156
2-Methyl-5-methoxy-7-hydroxy-8-(2-hydroxyethyl)-2,3-dihydro-4H-1-benzopyran-4-one
4-O-((1S)-1-carboxyethyl)-D-mannose|4-O-(1-Carboxyethyl)mannose|4-O-(1-carboxyethyl)-D-mannose|4-O-(1-carboxyethyl)mannose|4-O-<1-carboxyethyl>mannose
9-(Hydroxymethyl)-10-vinyl-3H-naphtho[2,1-b]pyran-3-one
3-(4-Hydroxy-3,5-dimethoxy-phenyl)-acrylic acid ethyl ester
2-(1,2-dihydroxyisopropyl)-5,6-dimethoxybenzofuran|2-(5,6-dimethoxy-benzofuran-2-yl)-propane-1,2-diol
1-Ethoxy-3,4-dihydro-8-hydroxy-6-methoxy-1H-2-benzopyran-7-carboxaldehyde|emehetin
4,8-dihydroxy-7-(2-hydroxy-ethyl)-6-methoxy-3,4-dihydro-2h-naphthalen-1-one
4,5-dihydro-9-methoxycanthin-6-one|9-methoxycanthin-6-one
2,6-dihydroxy-3-isobutyryl-4-methoxy-5-methylbenzaldehyde
8-Hydroxy-9-methyl-10-vinyl-3H-naphtho[2,1-b]pyran-3-one
7-Methyl-8-hydroxy-10-vinyl-3H-naphtho[2,1-b]pyran-3-one
3-((Xi)-Benzyliden)-6-methoxy-3H-benzofuran-2-on|3-Benzyliden-6-methoxy-cumaran-2-on|3-Benzylidene-6-methoxy-2(3H)-benzofuranone|3-benzylidene-6-methoxy-3H-benzofuran-2-one|6-methoxy-isoaurone|6-methoxyisoaurone
10-methoxycanthin-6-one|4,5-dihydro-10-methoxycanthin-6-one|4,5-Dihydromethylaervine
2-(4-hydroxybenzyl)quinazolin-4(3H)-one
A quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzyl group at position 2. It has been isolated from Penicillium paneum and Isaria farinosa.
6-(2-chloroethyl)-2(S)-hydroxymethyl-5,7-dimethylindan-1-one
8-carboxyl-3-hydroxy-5-methoxy-2-dimethyl chroman|8-carboxyl-3-hydroxy-5-methoxy-2-dimethylchroman
1-hydroxy-3-ethyl-9,10-anthraquinone|3-Aethyl-1-hydroxy-anthrachinon|3-ethyl-1-hydroxy-anthraquinone|cordifoliol
2,3-O-Benzylidene-beta-D-Pyranose-1,6-Anhydromannose
(+)-<2,4-dihydroxy-3(2-(R)-hydroxy-3-methyl-3-butenyl)>-6-methoxybenzaldehyde|(+)-[2,4-dihydroxy-3(2-(R)-hydroxy-3-methyl-3-butenyl)]-6-methoxybenzaldehyde
2-(4-Hydroxyphenyl)-3-methylbenzofuran-5-carbaldehyde
A1-00200
7-Methoxyflavone is a member of flavonoids and an ether. 7-Methoxyflavone is a natural product found in Ziziphus mauritiana, Conchocarpus heterophyllus, and other organisms with data available. 7-Methoxyflavone is a compound isolated from Zornia brasiliensis. 7-Methoxyflavone has peripheral antinociceptive activity. 7-Methoxyflavone inhibits paw-licking time in the neurogenic phase of the formalin pain response (65.6\%) and did not decrease the nociceptive response in the inflammatory phase[1].
Oprea1_109952
3-Methoxyflavone is a flavonoid compound isolated from Artemisia incanescens with antiviral activity[1][2].
Trinexapac-ethyl
CONFIDENCE standard compound; INTERNAL_ID 53; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4596; ORIGINAL_PRECURSOR_SCAN_NO 4593 CONFIDENCE standard compound; INTERNAL_ID 53; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4433; ORIGINAL_PRECURSOR_SCAN_NO 4431 CONFIDENCE standard compound; INTERNAL_ID 53; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4395; ORIGINAL_PRECURSOR_SCAN_NO 4390 CONFIDENCE standard compound; INTERNAL_ID 53; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4078; ORIGINAL_PRECURSOR_SCAN_NO 4076 CONFIDENCE standard compound; INTERNAL_ID 53; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4447; ORIGINAL_PRECURSOR_SCAN_NO 4445 CONFIDENCE standard compound; INTERNAL_ID 53; DATASET 20200303_ENTACT_RP_MIX501; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4226; ORIGINAL_PRECURSOR_SCAN_NO 4224 CONFIDENCE standard compound; EAWAG_UCHEM_ID 151
Nebularine
A purine ribonucleoside that is 9H-purine attached to a beta-D-ribofuranosyl residue at position 9 via a glycosidic (N-glycosyl) linkage. D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents D000970 - Antineoplastic Agents relative retention time with respect to 9-anthracene Carboxylic Acid is 0.257 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.250
OXCARBAZEPINE
D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AF - Carboxamide derivatives D065693 - Cytochrome P-450 Enzyme Inducers > D065701 - Cytochrome P-450 CYP3A Inducers C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D049990 - Membrane Transport Modulators CONFIDENCE standard compound; INTERNAL_ID 8583
phenytoin
D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers > D061567 - Voltage-Gated Sodium Channel Blockers N - Nervous system > N03 - Antiepileptics > N03A - Antiepileptics > N03AB - Hydantoin derivatives D065693 - Cytochrome P-450 Enzyme Inducers > D065694 - Cytochrome P-450 CYP1A2 Inducers C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D049990 - Membrane Transport Modulators C93038 - Cation Channel Blocker
methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
(2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
C13H16O5_8-Methyl-3,4,6,10b-tetrahydropyrano[3,2-c]isochromene-4a,7,9(2H)-triol
Deoxyinosine
2’-deoxyadenosine inhibits the growth of human colon-carcinoma cell lines and is found to be associated with purine nucleoside phosphorylase (PNP) deficiency. 2’-deoxyadenosine inhibits the growth of human colon-carcinoma cell lines and is found to be associated with purine nucleoside phosphorylase (PNP) deficiency.
(2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3(2H)-one
Carbamazepine-10,11-epoxide
An epoxide and metabolite of carbamazepine. CONFIDENCE standard compound; INTERNAL_ID 2038
2-(4-methoxyphenyl)chromen-4-one [IIN-based on: CCMSLIB00000847204]
5-methoxy-2-phenylchromen-4-one [IIN-based on: CCMSLIB00000847375]
5-methoxy-2-phenylchromen-4-one [IIN-based: Match]
2-(4-methoxyphenyl)chromen-4-one [IIN-based: Match]
Antibiotic LL-D253alpha
4-(2-AMINO-THIAZOL-4-YL)-1-OXA-SPIRO[4.5]DECAN-2-ONE
4-(Carboxy-hydroxy-methyl)-benzoic acid tert-butyl ester
3-PHENYL-IMIDAZO[1,2-A]PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER
3-(1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL)PROPANOIC ACID
1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
4-METHYL-N-(1-METHYLPYRROLIDIN-2-YLIDENE)BENZENESULFONAMIDE
Benzenesulfonic acid,4-methyl-, 2-cyclopentylidenehydrazide
DIMETHYL(N,N,N,N-TETRAMETHYLETHYLENEDIAMINE)PALLADIUM(II)
2-(4-(dimethylamino)phenyl)-1,3-thiazolidine-4-carboxylic acid
(3-(Isopropylcarbamoyl)-5-nitrophenyl)boronic acid
3-ethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-indole-2-carboxylic acid
Benzofuran-2-carboxylic acid (4-amino-phenyl)-amide
N-[[[1-Methyl-1-(hydroxymethyl)ethyl]amino]thiocarbonyl]benzamide
Tert-butyl 4-fluoro-6-hydroxy-1H-indazole-1-carboxylate
naproxen sodium
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 D018501 - Antirheumatic Agents > D006074 - Gout Suppressants C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D004791 - Enzyme Inhibitors
3-(3,5-Dimethoxy-phenyl)-3-oxo-propionic acid ethyl ester
1H-Isoindole-1,3(2H)-dione,2-[2-(2-pyridinyl)ethyl]-
2H-1-BENZOPYRAN-2-ONE, 4-HYDROXY-3-(PHENYLMETHYL)-
1-(4-methoxy-2,5-dimethylbenzyl)hydrazine dihydrochloride
5-(3-CYANOPHENYL)-PYRIDINE-3-CARBOXYLATE, ETHYL ESTER
5-NAPHTHALEN-2-YL-1H-PYRAZOLE-3-CARBOXYLIC ACID METHYL ESTER
(S)-N-[[3-(3-Fluorophenyl)-2-oxo-5-oxazolidinyl]methyl]acetamide
2-Methyl-1-phenyl-1H-benzo[d]imidazole-5-carboxylic acid
Methyl 2-phenylimidazo[1,2-a]pyridine-6-carboxylate
9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
3-(2,4-Dimethoxy-phenyl)-3-oxo-propionic acid ethyl ester
diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate
methyl 2-phenyl-1H-pyrrolo[3,2-e]pyridine-5-carboxylate
2-(4-Methoxyphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde
3-(2,3-DIMETHOXY-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER
3-HYDROXY-5-PHENYL-1,3-DIHYDRO-BENZO[E][1,4]DIAZEPIN-2-ONE
ethyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
2,4,6-Cycloheptatrien-1-one,2-hydroxy-3-(1-oxo-3-phenyl-2-propen-1-yl)-
1-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl)ethanone
diethyl 4-hydroxy-5-methyl-benzene-1,3-dicarboxylate
Propanal, 2-methyl-,2-(2,4-dinitrophenyl)hydrazone
N-(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropionamide
Cndac
A pyrimidine 2-deoxyribonucleoside that is 2-deoxycytidine having a cyano group in the 2-position. It is the active metabolite of the anti-cancer drug, sapacitabine which is currently in clinical development for the treatment of hematologic malignancies and solid tumors. C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C272 - Antimetabolite
1,3-Dioxolane-2-methanol, 4-(2,6-diamino-9H-purin-9-yl)-
Purpurester A
A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methoxy group at position 3, a methyl group at position 7 and a propyl group at position 3. It has been isolated from Penicillium purpurogenum.
2-[[Cyclohexyl(oxo)methyl]amino]-3-thiophenecarboxamide
[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] cyclohexanecarboxylate
{4-[5-(Trifluoromethyl)pyridin-2-yl]phenyl}methylamine
4-(Acetylamino)-3-[(aminoacetyl)amino]benzoic acid
(2S,3S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3-azaniumyl-3,6-dihydro-2H-pyran-2-carboxylate
4aalpha,8aalpha-Dimethyl-4a,4balpha,8a,8balpha-tetrahydrocyclobuta[1,2-d:3,4-d]dipyrimidine-2,4,6,8(1H,3H,5H,7H)-tetraone
9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
[2,3,4,5-Tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] propanoate
[(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate
(Methyl-ONN-azoxy)methyl beta-D-glucopyranoside
D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009498 - Neurotoxins
(R)-7-Hydroxy-3-((S)-1-hydroxyethyl)-5-methoxy-3,4-dimethylisobenzofuran-1(3H)-one
A natural product found in Leptosphaeria species.
4-(2-chloro-6-fluorobenzyl)-1,3,5-trimethyl-1H-pyrazole
2-[[2-(3,4-Dimethylanilino)-2-oxoethyl]thio]acetamide
2-[2,4-Dihydroxy-3-(3-methylbut-2-enyl)phenyl]-2-hydroxyacetic acid
2-[2,4,6-Trihydroxy-3-(3-methylbut-2-enyl)phenyl]acetic acid
1,4-Benzenedicarboxylic acid, methyl trimethylsilyl ester
3,4-Methylenedioxyphenylacetic acid, trimethylsilyl ester
(Z)-1-(3-Nitrophenyl)-ethanone trimethylsilyloxime
(E)-1-(3-Nitrophenyl)-ethanone trimethylsilyloxime
Dimethyl trans-2,3,4,5,6,7-hexahydroinden-1(H)-one-5,6-dicarboxylate
Dimethyl cis-4-acryloyl-4-cyclohexene-1,2-dicarboxylate
Dimethyl cis-2,3,4,5,6,7-hexahydroinden-1(H)-one-5,6-dicarboxylate
Dimethyl trans-4-acryloyl-4-cyclohexene-1,2-dicarboxylate
2-Deoxyinosine
A purine 2-deoxyribonucleoside that is inosine in which the hydroxy group at position 2 is replaced by a hydrogen. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS 2’-deoxyadenosine inhibits the growth of human colon-carcinoma cell lines and is found to be associated with purine nucleoside phosphorylase (PNP) deficiency. 2’-deoxyadenosine inhibits the growth of human colon-carcinoma cell lines and is found to be associated with purine nucleoside phosphorylase (PNP) deficiency.
2,4,6-Trihydroxy-3-methyl-5-(3-methylbutanoyl)benzaldehyde
4a,4b-dimethylhexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone
A member of the class of cyclobutadipyrimidines that is hexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone carrying two additional methyl substituents at positions 4a and 4b.
Hypoxanthine, 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-
FK17-P2a
A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a methyl group at position e and by a at positions 3 and 4-hydroxy-2-oxopentyl group at position 6. A fungal metabolite isolated from Pseudobotrytis and Aspergillus niger (stereochemistry not been determined).
3'-Deoxyinosine
3'-Deoxyinosine is a purine nucleoside analog. Purine nucleoside analogs have broad antitumor activity targeting indolent lymphoid malignancies. Anticancer mechanisms in this process rely on inhibition of DNA synthesis, induction of apoptosis, etc[1].
3-ethoxy-4-(hydroxymethyl)-7-methoxy-6-methyl-3h-2-benzofuran-1-one
10-ethenyl-8-hydroxy-9-methylbenzo[f]chromen-3-one
(1z)-1-methyl-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)diazen-1-ium-1-olate
1,2-dihydroxy-4,8,11-trimethyl-9-oxatricyclo[6.2.1.0²,⁶]undec-4-ene-3,10-dione
(3r,4r,5s)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-one
3-hydroxy-4-methoxy-2-methyl-7-(prop-1-en-1-yl)-2h,3h,4h-pyrano[4,3-b]pyran-5-one
(3s,4r)-4,8-dihydroxy-6-methoxy-3,4,5-trimethyl-3h-2-benzopyran-1-one
(3s)-3-ethyl-5,6,7-trimethoxy-3h-2-benzofuran-1-one
1-[2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl]but-2-en-1-one
(4s,6s)-6-[(1s,2s)-1,2-dihydroxy-2-phenylethyl]-4-hydroxyoxan-2-one
(3r)-8-hydroxy-3-(3-hydroxypropyl)-7-methoxy-3,4-dihydro-2-benzopyran-1-one
6,8-dihydroxy-3-methoxy-3,5,7-trimethyl-4h-2-benzopyran-1-one
3,8-dihydroxy-6-methoxy-3,4,5-trimethyl-4h-2-benzopyran-1-one
1-o-coumaroylglycerol; (s,e)-form,4'-me ether
{"Ingredient_id": "HBIN002873","Ingredient_name": "1-o-coumaroylglycerol; (s,e)-form,4'-me ether","Alias": "NA","Ingredient_formula": "C13H16O5","Ingredient_Smile": "NA","Ingredient_weight": "252.26","OB_score": "NA","CAS_id": "220852-57-3","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "9135","PubChem_id": "NA","DrugBank_id": "NA"}
2-hydroxy-3-methylanthraquinone; me ether
{"Ingredient_id": "HBIN005746","Ingredient_name": "2-hydroxy-3-methylanthraquinone; me ether","Alias": "NA","Ingredient_formula": "C16H12O3","Ingredient_Smile": "NA","Ingredient_weight": "252.26","OB_score": "NA","CAS_id": "17241-42-8","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "8619","PubChem_id": "NA","DrugBank_id": "NA"}
2-o-coumaroylglycerol; (e)-form,4'-me ether
{"Ingredient_id": "HBIN006216","Ingredient_name": "2-o-coumaroylglycerol; (e)-form,4'-me ether","Alias": "NA","Ingredient_formula": "C13H16O5","Ingredient_Smile": "NA","Ingredient_weight": "252.26","OB_score": "NA","CAS_id": "220852-58-4","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "8540","PubChem_id": "NA","DrugBank_id": "NA"}
4-hydroxy-2-(2,4,5-trimethoxyphenyl)-2e-butenal
{"Ingredient_id": "HBIN010432","Ingredient_name": "4-hydroxy-2-(2,4,5-trimethoxyphenyl)-2e-butenal","Alias": "NA","Ingredient_formula": "C13H16O5","Ingredient_Smile": "CC(=O)CC(=O)C1=C(C=C(C=C1OC)OC)OC","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10800","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}