Exact Mass: 252.0997686
Exact Mass Matches: 252.0997686
Found 500 metabolites which its exact mass value is equals to given mass value 252.0997686
,
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
2'-deoxyinosine
C10H12N4O4 (252.08585119999998)
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.
Cimetidine
C10H16N6S (252.11570959999997)
A histamine congener, it competitively inhibits histamine binding to histamine H2 receptors. Cimetidine has a range of pharmacological actions. It inhibits gastric acid secretion, as well as pepsin and gastrins output. It also blocks the activity of cytochrome P-450 which might explain proposals for use in neoadjuvant therapy. [PubChem] 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 D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065609 - Cytochrome P-450 CYP1A2 Inhibitors D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3722 KEIO_ID C208; [MS2] KO008913 KEIO_ID C208 Cimetidine (SKF-92334) is an orally active and inverse histamine H2 receptor antagonist with a Ki of 0.6 μM. Cimetidine is a gastric acid reducer, and can be used for duodenal and gastric ulcers research. Cimetidine has anti-cancer and anti-inflammatory activity[1][2][5].
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
C10H12N4O4 (252.08585119999998)
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).
cis-Hinokiresinol
cis-Hinokiresinol, a type of lignan, is a natural compound found in various plants, particularly conifers like cypress. Lignans, including cis-Hinokiresinol, have garnered significant interest in the field of pharmacology and nutrition due to their diverse biological functions: 1. **Antioxidant Activity**: cis-Hinokiresinol exhibits antioxidant properties, which means it can help neutralize harmful free radicals in the body. This activity is important for protecting cells from oxidative stress, which is associated with aging and various diseases. 2. **Anti-Inflammatory Effects**: The compound has been found to possess anti-inflammatory properties. Chronic inflammation is linked to numerous diseases, including heart disease, cancer, and autoimmune disorders. By reducing inflammation, cis-Hinokiresinol may contribute to the prevention or treatment of these conditions. 3. **Anticancer Potential**: Some studies suggest that lignans, including cis-Hinokiresinol, may have anti-cancer properties. They may influence cancer cell growth, apoptosis (cell death), and angiogenesis (formation of new blood vessels in tumors). However, more research is needed to fully understand these effects. 4. **Estrogenic and Anti-Estrogenic Activities**: cis-Hinokiresinol and other lignans can bind to estrogen receptors in the body, exhibiting both estrogenic and anti-estrogenic effects. This dual activity might be beneficial in conditions where estrogen balance is crucial, such as in hormone-related cancers. 5. **Prebiotic Effects**: In the gut, lignans can be metabolized by gut bacteria into compounds with estrogenic or anti-estrogenic properties. This transformation contributes to the overall hormonal balance in the body and may have implications for health.
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
3-Hydroxyhexobarbital
C12H16N2O4 (252.11100159999998)
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
C10H12N4O4 (252.08585119999998)
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.
Alanyltyrosine
C12H16N2O4 (252.11100159999998)
Alanyltyrosine is a dipeptide composed of alanine and tyrosine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Tyrosyl-Alanine
C12H16N2O4 (252.11100159999998)
Tyrosyl-Alanine is a dipeptide composed of tyrosine and alanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.
2-Phenylethyl 3-phenyl-2-propenoate
2-Phenylethyl 3-phenyl-2-propenoate is a food flavour. It is isolated from the buds of Populus balsamifera (balsam poplar Food flavour. Isolated from the buds of Populus balsamifera (balsam poplar)
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
3'-Hydroxyhexobarbital
C12H16N2O4 (252.11100159999998)
3-Hydroxyhexobarbital is only found in individuals that have used or taken Hexobarbital. 3-Hydroxyhexobarbital is a metabolite of Hexobarbital. 3-hydroxyhexobarbital belongs to the family of Barbituric Acid Derivatives. These are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.
Pterosin J
C14H17ClO2 (252.09170120000002)
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.
Phenylalanylserine
C12H16N2O4 (252.11100159999998)
Phenylalanylserine is a dipeptide composed of phenylalanine and serine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. L-Phenylalanyl-L-serine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=16053-39-7 (retrieved 2024-07-15) (CAS RN: 16053-39-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
Serylphenylalanine
C12H16N2O4 (252.11100159999998)
Serylphenylalanine is a dipeptide composed of serine and phenylalanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Epoxy-hexobarbital
C12H16N2O4 (252.11100159999998)
Epoxy-hexobarbital is only found in individuals that have used or taken Hexobarbital. Epoxy-hexobarbital is a metabolite of Hexobarbital. Epoxy-hexobarbital belongs to the family of Barbituric Acid Derivatives. These are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.
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
(1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene
(1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene is found in herbs and spices. (1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene is a constituent of Alpinia galanga (greater galangal) rhizomes. Constituent of Alpinia galanga (greater galangal) rhizomes. (1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene is found in herbs and spices.
Cinnamyl phenylacetate
Cinnamyl phenylacetate is a flavouring ingredient. Flavouring ingredient
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
C8H17N2O5P (252.08750419999998)
4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile
C14H12N4O (252.10110619999998)
3'-Deoxyinosine
C10H12N4O4 (252.08585119999998)
1-Butyl-3-(pyridine-4-carbonylamino)thiourea
C11H16N4OS (252.10447659999997)
9-Oxo-10-acridineacetic acid
D007155 - Immunologic Factors > D007369 - Interferon Inducers
Cndac
C10H12N4O4 (252.08585119999998)
H-beta-Ala-Tyr-OH
C12H16N2O4 (252.11100159999998)
[(2R,3S,4R,5R)-3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl] 2-hydroxypropanoate
Thymine dimer
C10H12N4O4 (252.08585119999998)
Uracil analogue
C12H16N2O4 (252.11100159999998)
Alanyl-Tyrosine
C12H16N2O4 (252.11100159999998)
Effusol
Effusol is a natural product found in Juncus setchuensis, Juncus effusus, and Juncus acutus with data available. Effusol, a phenolic constituent from Juncus effuses, exhibits potent scavenging activity for DPPH and ABTS radicals, with IC50 values of 79 μM and 2.73 μM, respectively. Effusol rescues CA1 LTP attenuated by corticosterone, defending the hippocampal function against stress-induced cognitive decline[1]. Effusol, a phenolic constituent from Juncus effuses, exhibits potent scavenging activity for DPPH and ABTS radicals, with IC50 values of 79 μM and 2.73 μM, respectively. Effusol rescues CA1 LTP attenuated by corticosterone, defending the hippocampal function against stress-induced cognitive decline[1].
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
C10H13ClN6 (252.08901680000002)
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-Amino-3-methyl-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
C14H12N4O (252.10110619999998)
2-Methyl-5-methoxy-7-hydroxy-8-(2-hydroxyethyl)-2,3-dihydro-4H-1-benzopyran-4-one
N5-(4-Hydroxybenzyl)-glutamin|N5-(4-hydroxybenzyl)glutamine
C12H16N2O4 (252.11100159999998)
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
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
(pyrimidin-2,5-diyl)-bis-propionic acid dimethyl ester
C12H16N2O4 (252.11100159999998)
2,3-bis(hydroxymethyl)-7-hydroxy-6-methoxy-1-tetralone
A member of the class of tetralins that is 3,4-dihydronaphthalen-1(2H)-one substituted by a hydroxy group at position 7, two hydroxymethyl groups at positions 2 and 4 and a methoxy group at position 6. It has been isolated from Taxus yunnanensis. D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065692 - Cytochrome P-450 CYP3A Inhibitors
((3S)-4,6,7,9-tetrahydro-1H,3H-dipyrano[3,4-b;4,3-e]pyrazine-3r,7t-diyl)-bis-methanol|(3S)-3r,7t-bis-hydroxymethyl-4,6,7,9-tetrahydro-1H,3H-dipyrano[3,4-b;4,3-e]pyrazine|(S,S)-isopalythazine|Isopalythazin|isopalythazine
C12H16N2O4 (252.11100159999998)
L-N-<2-(3-pyridyl)ethyl>-glutamic acid|L-N-[2-(3-pyridyl)ethyl]-glutamic acid|N-<2-(3-pyridyl)ethyl>-L-glutamic acid
C12H16N2O4 (252.11100159999998)
2,3-Dihydro-12,13-dihydroxyeuparin
(+)-(7S,8R,8R)-4,8-dihydroxy-3-methoxy-1,2,3,4,5,6-hexanorligna-7,7-lactone
3-ethoxy-4-hydroxymethyl-7-methoxy-6-methyl-3H-isobenzofuran-1-one|dihydrogladiolic acid ethyl lactal
5-hydroxy-6-(2-hydroxyethyl)-7-methoxy-2-methylchroman-4-one
(3R)-7-hydroxy-3-((S)-1-hydroxyethyl)-5-methoxy-3,4-dimethylisobenzofuran-1(3H)-one|(R)-7-hydroxy-3-((S)-1-hydroxyethyl)-5-methoxy-3,4-dimethylisobenzofuran-1(3H)-one
(3S*,4S*)-7-ethyl-3,4-dihydro-3,4,8-trihydroxy-6-methoxynaphthalen-1(2H)-one|(3S,4S)-7-ethyl-3,4,8-trihydroxy-6-methoxy-3,4-dihydro-1(2H)-naphthalenone|botryosphaerone D
2,4-dihydroxy-6-(4-hydroxy-2-oxopentyl)-3-methylbenzaldehyde
methyl 2-(2-acetyl-3,5-dihydroxy-4,6-dimethylphenyl)acetate
6-(2,4-dihydroxy-5-methylphenyl)-6-oxohexanoic acid
10-methoxycanthin-6-one|4,5-dihydro-10-methoxycanthin-6-one|4,5-Dihydromethylaervine
2,4-dihydroxy-3(2,3-epoxy-3-methylbutyl)-6-methoxybenzaldehyde
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.
2,5-Diamino-4-hydroxypentanoic acid-N5-Benzoyl|Ndelta-benzoyl-L-gamma-hydroxyornithine
C12H16N2O4 (252.11100159999998)
6-(2-chloroethyl)-2(S)-hydroxymethyl-5,7-dimethylindan-1-one
C14H17ClO2 (252.09170120000002)
8-carboxyl-3-hydroxy-5-methoxy-2-dimethyl chroman|8-carboxyl-3-hydroxy-5-methoxy-2-dimethylchroman
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
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
PERYLENE
Concentration of perylene solution 1 mg/ L; Injection volume 10 microL;. Post column addition of NaAuCl4 acetonitrile solution (5 mg /L) at 0.05 mL/min.
Nebularine
C10H12N4O4 (252.08585119999998)
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
C10H12N4O4 (252.08585119999998)
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
Carbamazepine-10,11-epoxide
An epoxide and metabolite of carbamazepine. CONFIDENCE standard compound; INTERNAL_ID 2038
Cimetidine
C10H16N6S (252.11570959999997)
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 D004791 - Enzyme Inhibitors > D065607 - Cytochrome P-450 Enzyme Inhibitors > D065609 - Cytochrome P-450 CYP1A2 Inhibitors D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists D005765 - Gastrointestinal Agents > D000897 - Anti-Ulcer Agents Cimetidine (SKF-92334) is an orally active and inverse histamine H2 receptor antagonist with a Ki of 0.6 μM. Cimetidine is a gastric acid reducer, and can be used for duodenal and gastric ulcers research. Cimetidine has anti-cancer and anti-inflammatory activity[1][2][5].
Epoxy-hexobarbital
C12H16N2O4 (252.11100159999998)
Ala-tyr
C12H16N2O4 (252.11100159999998)
A dipeptide composed of L-alanine and L-tyrosine joined by a peptide linkage.
Phe-ser
C12H16N2O4 (252.11100159999998)
A dipeptide that is the N-(L-phenylalanyl) derivative of L-serine.
Ser-phe
C12H16N2O4 (252.11100159999998)
A dipeptide that is the N-(L-seryl) derivative of L-phenylalanine.
Tyr-ala
C12H16N2O4 (252.11100159999998)
A dipeptide formed from L-tyrosine and L-alanine residues.
(1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene
Pterosin J
C14H17ClO2 (252.09170120000002)
Antibiotic LL-D253alpha
2-Butanone,2-(2,4-dinitrophenyl)hydrazone
C10H12N4O4 (252.08585119999998)
2-(2-(tert-Butoxycarbonyl)hydrazinyl)benzoic acid
C12H16N2O4 (252.11100159999998)
4-(2-AMINO-THIAZOL-4-YL)-1-OXA-SPIRO[4.5]DECAN-2-ONE
TERT-BUTYL (4-FORMYL-2-METHOXYPYRIDIN-3-YL)CARBAMATE
C12H16N2O4 (252.11100159999998)
Methyl 4-((tert-butoxycarbonyl)amino)nicotinate
C12H16N2O4 (252.11100159999998)
4-(Carboxy-hydroxy-methyl)-benzoic acid tert-butyl ester
2-[(4-ethylamino-6-methylsulfanyl-1,3,5-triazin-2-yl)amino]-2-methyl-p ropanenitrile
C10H16N6S (252.11570959999997)
3-(Diethoxyphosphinyl)-2-methylpropanoic acid ethyl ester
Butanoic acid,2-(diethoxyphosphinyl)-, ethyl ester
4-[2-(4-Nitrophenoxy)ethyl]morpholine
C12H16N2O4 (252.11100159999998)
3-PHENYL-IMIDAZO[1,2-A]PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER
1,5-DIISOPROPYL-2,4-DINITRO-BENZENE
C12H16N2O4 (252.11100159999998)
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]benzoic acid
C12H16N2O4 (252.11100159999998)
N-PYRROLIDIN-3-AMINO-3-(2-CHLOROPHENYL)PROPIONAMIDE
4-(Methoxycarbonyl)furan-2-boronic acid pinacol ester
C12H17BO5 (252.11689820000004)
3-(1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL)PROPANOIC ACID
C10H12N4O4 (252.08585119999998)
4-((tert-butoxycarbonylamino)methyl)picolinic acid
C12H16N2O4 (252.11100159999998)
4-[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]aniline
C14H12N4O (252.10110619999998)
1-BENZYL-4-CYANO-4-HYDROXYPIPERIDINE HYDROCHLORIDE 98
1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
2-(3-Chlorobenzyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
C13H18BClO2 (252.10883080000002)
2-((tert-Butoxycarbonyl)amino)-2-(pyridin-2-yl)acetic acid
C12H16N2O4 (252.11100159999998)
4-METHYL-N-(1-METHYLPYRROLIDIN-2-YLIDENE)BENZENESULFONAMIDE
Trimethoxy[1-(4-vinylphenyl)ethyl]silane
C13H20O3Si (252.11816500000003)
Benzenesulfonic acid,4-methyl-, 2-cyclopentylidenehydrazide
1,4-Benzenedicarboxamide,N1,N4-bis(2-hydroxyethyl)-
C12H16N2O4 (252.11100159999998)
1-(3-Methoxy-4-nitrophenyl)piperidin-4-ol
C12H16N2O4 (252.11100159999998)
(S)-BENZYL (3-HYDROXY-1-(METHYLAMINO)-1-OXOPROPAN-2-YL)CARBAMATE
C12H16N2O4 (252.11100159999998)
DIMETHYL(N,N,N,N-TETRAMETHYLETHYLENEDIAMINE)PALLADIUM(II)
(S)-2-(((BENZYLOXY)CARBONYL)AMINO)-3-(METHYLAMINO)PROPANOIC ACID
C12H16N2O4 (252.11100159999998)
tert-butyl N-(4-methyl-3-nitrophenyl)carbamate
C12H16N2O4 (252.11100159999998)
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
TERT-BUTYL 4-FORMYL-5-METHOXYPYRIDIN-3-YLCARBAMATE
C12H16N2O4 (252.11100159999998)
6-((TERT-BUTOXYCARBONYL)(METHYL)AMINO)NICOTINIC ACID
C12H16N2O4 (252.11100159999998)
N1-Phenyl-4-(trifluoromethyl)benzene-1,2-diamine
C13H11F3N2 (252.08742819999998)
N-ALPHA-CBZ-GLYCINE N-METHOXY-N-METHYLAMIDE
C12H16N2O4 (252.11100159999998)
3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-indole-2-carboxylic acid
N-alpha-Cbz-L-2,4-diaminobutyric acid
C12H16N2O4 (252.11100159999998)
4-CHLORO-5-METHOXY-1H-PYRROLO[2,3-B]PYRIDINE
C12H16N2O4 (252.11100159999998)
BIS(TRIMETHYLSILOXY)METHYLMETHOXYSILANE
C8H24O3Si3 (252.10331940000003)
2-(Boc-amino)-2-(3-pyridinyl)acetic Acid
C12H16N2O4 (252.11100159999998)
(E)-3-[2-[(2-methylphenyl)methoxy]phenyl]prop-2-enal
3-(4-methoxyphenyl)-3,4-dihydronaphthalen-1(2H)-one
2-(6-((tert-Butoxycarbonyl)amino)pyridin-2-yl)acetic acid
C12H16N2O4 (252.11100159999998)
Benzofuran-2-carboxylic acid (4-amino-phenyl)-amide
4-(Diacetoxymethyl)phenylboronic acid
C11H13BO6 (252.08051480000003)
1H-SPIRO[PIPERIDINE-4,3-QUINOLIN]-2(4H)-ONE HYDROCHLORIDE
N-[[[1-Methyl-1-(hydroxymethyl)ethyl]amino]thiocarbonyl]benzamide
Tert-butyl 4-fluoro-6-hydroxy-1H-indazole-1-carboxylate
2-Acetylthiophene-3-boronic acid pinacol ester
C12H17BO3S (252.09914020000002)
2,2,3,3-Tetrahydro-1,1-spirobi[1H-indene]-7,7-diol
3-(3,5-Dimethoxy-phenyl)-3-oxo-propionic acid ethyl ester
tert-Butyl methyl(3-nitrophenyl)carbamate
C12H16N2O4 (252.11100159999998)
1H-Isoindole-1,3(2H)-dione,2-[2-(2-pyridinyl)ethyl]-
5-(3-Benzyloxyphenyl)-1H-tetrazole
C14H12N4O (252.10110619999998)
3-Chloro-4-Methylphenylboronic acid pinacol ester
C13H18BClO2 (252.10883080000002)
2-(4-(CHLOROMETHYL)PHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE
C13H18BClO2 (252.10883080000002)
1-(4-methoxy-2,5-dimethylbenzyl)hydrazine dihydrochloride
(2-(1H-tetrazol-5-yl)-[1,1-biphenyl]-4-yl)methanol
C14H12N4O (252.10110619999998)
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
8-(4-Chlorophenyl)-1,4-dioxaspiro[4.5]decane
C14H17ClO2 (252.09170120000002)
METHYL 6-((TERT-BUTOXYCARBONYL)AMINO)NICOTINATE
C12H16N2O4 (252.11100159999998)
1-(6-Methyl-2-pyridinyl)-2-[1,2,4]triazolo[1,5-a]pyridine-6-yl-ethanone
C14H12N4O (252.10110619999998)
1,4-Benzenedicarboxylicacid, 2,5-diamino-, 1,4-diethyl ester
C12H16N2O4 (252.11100159999998)
2-Methyl-1-phenyl-1H-benzo[d]imidazole-5-carboxylic acid
Methyl 2-phenylimidazo[1,2-a]pyridine-6-carboxylate
METHYL 6-((TERT-BUTOXYCARBONYL)AMINO)PICOLINATE
C12H16N2O4 (252.11100159999998)
N-[4-(Ethoxycarbonylamino)Phenyl]Carbamic Acid Ethyl Ester
C12H16N2O4 (252.11100159999998)
DIMETHYL 3,3-(PYRAZINE-2,5-DIYL)DIPROPANOATE
C12H16N2O4 (252.11100159999998)
9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
C10H12N4O4 (252.08585119999998)
N-cyclopropyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
4-[2-(3-nitrophenoxy)ethyl]morpholine
C12H16N2O4 (252.11100159999998)
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
Methyl 5-((tert-butoxycarbonyl)amino)nicotinate
C12H16N2O4 (252.11100159999998)
5-Acetylthiophene-2-boronic acid pinacol ester
C12H17BO3S (252.09914020000002)
2-Chloro-4-methylphenylboronic acid pinacol ester
C13H18BClO2 (252.10883080000002)
1-Butyl-3-methylimidzolium trifluoroacetate
C10H15F3N2O2 (252.10855660000001)
2-(4-Methoxyphenyl)imidazo[1,2-a]pyridine-3-carbaldehyde
3-(2,3-DIMETHOXY-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER
4-[2-(tert-Butoxycarbonyl)hydrazino]benzoic acid
C12H16N2O4 (252.11100159999998)
3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
C12H16N2O4 (252.11100159999998)
4-amino-3-((tert-butoxycarbonyl)amino)benzoic acid
C12H16N2O4 (252.11100159999998)
(1S,4S)-(+)-2-(3,4-DICHLORO-BENZYL)-2,5-DIAZA-BICYCLO[2.2.1]HEPTANE
5-[3-(Benzyloxy)phenyl]-1H-tetrazole
C14H12N4O (252.10110619999998)
2-(benzylamino)-3-trifluoromethylpyridine
C13H11F3N2 (252.08742819999998)
4-chloro-2-methylphenylboronic acid pinacol ester
C13H18BClO2 (252.10883080000002)
2-(methylthio)pyrimidine-5-boronic acid pinacol ester
C11H17BN2O2S (252.11037320000003)
4-[2-(2-nitrophenoxy)ethyl]morpholine
C12H16N2O4 (252.11100159999998)
Butanal, (2,4-dinitrophenyl)hydrazone
C10H12N4O4 (252.08585119999998)
3-HYDROXY-5-PHENYL-1,3-DIHYDRO-BENZO[E][1,4]DIAZEPIN-2-ONE
Efaroxan hydrochloride
Efaroxan hydrochloride is a potent, selective and orally active α2-adrenoceptor antagonist, with antidiabetic activity. Efaroxan hydrochloride is a selective I1-Imidazoline receptor antagonist. Efaroxan hydrochloride can be used for the research of cardiovascular disease[1][2][3].
CIRAZOLINE HYDROCHLORIDE
Cirazoline hydrochloride (LD 3098 hydrochloride) is a potent competitive full?α1A-adrenergic receptor (α1A-AR) agonist (Ki=120 nM) and only a partial agonist at α1B-AR (Ki= 960 nM) and α1D-AR (Ki=660 nM)[1].
5-Chloro-2-Methylphenylboronic acid, pinacol ester
C13H18BClO2 (252.10883080000002)
Poly(divinylbenzene-co-trimethyl(vinylbenzyl)ammonium chloride)
C10H16N6S (252.11570959999997)
It is used as a food additive .
2-(4-CHLOROBENZYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE
C13H18BClO2 (252.10883080000002)
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
ethyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
C14H17ClO2 (252.09170120000002)
(R)-2,2,3,3-TETRAHYDRO-1,1-SPIROBI[INDENE]-7,7-DIOL, >=95
1-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl)ethanone
C12H17BO3S (252.09914020000002)
METHYL 3-((TERT-BUTOXYCARBONYL)AMINO)PICOLINATE
C12H16N2O4 (252.11100159999998)
5-(2,6-DIMETYLMORPHOLINO)-2-NITROPHENOL
C12H16N2O4 (252.11100159999998)
diethyl 4-hydroxy-5-methyl-benzene-1,3-dicarboxylate
Propanal, 2-methyl-,2-(2,4-dinitrophenyl)hydrazone
C10H12N4O4 (252.08585119999998)
N-(benzotriazol-1-ylmethyl)benzamide
C14H12N4O (252.10110619999998)
RS 8359
C14H12N4O (252.10110619999998)
D004791 - Enzyme Inhibitors > D008996 - Monoamine Oxidase Inhibitors
Amdoxovir
C471 - Enzyme Inhibitor > C1589 - Reverse Transcriptase Inhibitor > C97452 - Nucleoside Reverse Transcriptase Inhibitor C254 - Anti-Infective Agent > C281 - Antiviral Agent
Cndac
C10H12N4O4 (252.08585119999998)
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
2-{5-[Amino(iminio)methyl]-1H-benzimidazol-2-YL}benzenolate
C14H12N4O (252.10110619999998)
1-Butyl-3-(pyridine-4-carbonylamino)thiourea
C11H16N4OS (252.10447659999997)
1,3-Dioxolane-2-methanol, 4-(2,6-diamino-9H-purin-9-yl)-
4-(5-Methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine
C14H12N4O (252.10110619999998)
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
C13H11F3N2 (252.08742819999998)
Benzoic acid, p-(trimethylsiloxy)-, propyl ester
C13H20O3Si (252.11816500000003)
Methyl 2-phenyl-3-[(trimethylsilyl)oxy]propanoate
C13H20O3Si (252.11816500000003)
Hydrocinnamic acid, p-(trimethylsiloxy)-, methyl ester
C13H20O3Si (252.11816500000003)
4-(Phenyloxy)butanoic acid trimethylsilyl ester
C13H20O3Si (252.11816500000003)
Ethyl (4-[(trimethylsilyl)oxy]phenyl)acetate
C13H20O3Si (252.11816500000003)
Ethyl (3-[(trimethylsilyl)oxy]phenyl)acetate
C13H20O3Si (252.11816500000003)
Ethyl (2-[(trimethylsilyl)oxy]phenyl)acetate
C13H20O3Si (252.11816500000003)
4-(Acetylamino)-3-[(aminoacetyl)amino]benzoic acid
cycasin
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
1,3-Bis(p-hydroxyphenyl)pentane-1,4-diene
A norlignan that is pentane-1,4-diene in which a hydrogen at position 1 and a hydrogen at position 3 are replaced by p-hydroxyphenyl groups. The isomer in which the 1,2-disubstituted double bond has Z configuration is known as nyasol; the corresponding E isomer is hinokiresinol.
(-)-Hinokiresinol
A 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene that has 1E,3S configuration. A natural product found in Chamaecyparis obtusa.
(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-hydroxypropanoate
C12H16N2O4 (252.11100159999998)
(2S,3S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3-azaniumyl-3,6-dihydro-2H-pyran-2-carboxylate
C10H12N4O4 (252.08585119999998)
4aalpha,8aalpha-Dimethyl-4a,4balpha,8a,8balpha-tetrahydrocyclobuta[1,2-d:3,4-d]dipyrimidine-2,4,6,8(1H,3H,5H,7H)-tetraone
C10H12N4O4 (252.08585119999998)
9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
C10H12N4O4 (252.08585119999998)
[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
1-[4,5-Bis(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione
C12H16N2O4 (252.11100159999998)
(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
N-(4-fluorophenyl)-4-methyl-1-piperidinecarbothioamide
C13H17FN2S (252.10964140000002)
1-cyano-2-methyl-3-[2-[(5-methyl-4H-imidazol-4-yl)methylthio]ethyl]guanidine
C10H16N6S (252.11570959999997)
(E)-Methyl 3-(1H-naphtho[1,8-de][1,3,2]diazaborinin-2(3H)-yl)acrylate
C14H13BN2O2 (252.10700280000003)
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
Isopropyl 4-trimethylsilyloxybenzoate
C13H20O3Si (252.11816500000003)
4-Methoxyphenylpropionic acid trimethylsilyl ester
C13H20O3Si (252.11816500000003)
2-Methoxyphenylpropionic acid, trimethylsilyl ester
C13H20O3Si (252.11816500000003)
Mandelic acid, ethyl ester, trimethylsilyl-
C13H20O3Si (252.11816500000003)
1,4-Benzenedicarboxylic acid, methyl trimethylsilyl ester
3-Methoxyphenylpropionic acid, TMS
C13H20O3Si (252.11816500000003)
3,4-Methylenedioxyphenylacetic acid, trimethylsilyl ester
(Z)-1-(3-Nitrophenyl)-ethanone trimethylsilyloxime
(E)-1-(3-Nitrophenyl)-ethanone trimethylsilyloxime
4-Propoxybenzoic acid trimethylsilyl ester
C13H20O3Si (252.11816500000003)
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
C10H12N4O4 (252.08585119999998)
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.
4-[(1Z,3S)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol
2,4,6-Trihydroxy-3-methyl-5-(3-methylbutanoyl)benzaldehyde
4a,4b-dimethylhexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone
C10H12N4O4 (252.08585119999998)
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.
(-)-Nyasol
A 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene that has 1Z,3R configuration. A natural product found in Anemarrhena asphodeloides.
Hypoxanthine, 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-
C10H12N4O4 (252.08585119999998)
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).
(+)-nyasol
A 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene that has 1Z,3S configuration. A natural product found in Asparagus africanus and Asparagus cochinchinensis.
3'-Deoxyinosine
C10H12N4O4 (252.08585119999998)
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].