Exact Mass: 252.0991
Exact Mass Matches: 252.0991
Found 500 metabolites which its exact mass value is equals to given mass value 252.0991
,
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
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
2-Hydroxycarbamazepine
CONFIDENCE standard compound; INTERNAL_ID 4111 CONFIDENCE standard compound; INTERNAL_ID 2347
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
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)
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
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
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.
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
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
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).
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
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
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
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.
4-(3-Phosphonopropyl)piperazine-2-carboxylic acid
4-(7-Hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)benzonitrile
9-Oxo-10-acridineacetic acid
D007155 - Immunologic Factors > D007369 - Interferon Inducers
Uracil analogue
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-Amino-3-methyl-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
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
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
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
L-N-<2-(3-pyridyl)ethyl>-glutamic acid|L-N-[2-(3-pyridyl)ethyl]-glutamic acid|N-<2-(3-pyridyl)ethyl>-L-glutamic acid
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
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
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
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
(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
Ala-tyr
A dipeptide composed of L-alanine and L-tyrosine joined by a peptide linkage.
Phe-ser
A dipeptide that is the N-(L-phenylalanyl) derivative of L-serine.
Ser-phe
A dipeptide that is the N-(L-seryl) derivative of L-phenylalanine.
Tyr-ala
A dipeptide formed from L-tyrosine and L-alanine residues.
Antibiotic LL-D253alpha
4-(2-AMINO-THIAZOL-4-YL)-1-OXA-SPIRO[4.5]DECAN-2-ONE
TERT-BUTYL (4-FORMYL-2-METHOXYPYRIDIN-3-YL)CARBAMATE
4-(Carboxy-hydroxy-methyl)-benzoic acid tert-butyl ester
3-PHENYL-IMIDAZO[1,2-A]PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]benzoic acid
N-PYRROLIDIN-3-AMINO-3-(2-CHLOROPHENYL)PROPIONAMIDE
4-((tert-butoxycarbonylamino)methyl)picolinic acid
1-BENZYL-4-CYANO-4-HYDROXYPIPERIDINE HYDROCHLORIDE 98
2-(3-Chlorobenzyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-((tert-Butoxycarbonyl)amino)-2-(pyridin-2-yl)acetic acid
4-METHYL-N-(1-METHYLPYRROLIDIN-2-YLIDENE)BENZENESULFONAMIDE
Benzenesulfonic acid,4-methyl-, 2-cyclopentylidenehydrazide
1,4-Benzenedicarboxamide,N1,N4-bis(2-hydroxyethyl)-
(S)-BENZYL (3-HYDROXY-1-(METHYLAMINO)-1-OXOPROPAN-2-YL)CARBAMATE
(S)-2-(((BENZYLOXY)CARBONYL)AMINO)-3-(METHYLAMINO)PROPANOIC ACID
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
6-((TERT-BUTOXYCARBONYL)(METHYL)AMINO)NICOTINIC ACID
3-(2-aminoethyl)-6-fluoro-5-methoxy-1H-indole-2-carboxylic acid
2-(6-((tert-Butoxycarbonyl)amino)pyridin-2-yl)acetic acid
Benzofuran-2-carboxylic acid (4-amino-phenyl)-amide
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
3-(3,5-Dimethoxy-phenyl)-3-oxo-propionic acid ethyl ester
1H-Isoindole-1,3(2H)-dione,2-[2-(2-pyridinyl)ethyl]-
2-(4-(CHLOROMETHYL)PHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE
(2-(1H-tetrazol-5-yl)-[1,1-biphenyl]-4-yl)methanol
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
1-(6-Methyl-2-pyridinyl)-2-[1,2,4]triazolo[1,5-a]pyridine-6-yl-ethanone
1,4-Benzenedicarboxylicacid, 2,5-diamino-, 1,4-diethyl ester
2-Methyl-1-phenyl-1H-benzo[d]imidazole-5-carboxylic acid
Methyl 2-phenylimidazo[1,2-a]pyridine-6-carboxylate
N-[4-(Ethoxycarbonylamino)Phenyl]Carbamic Acid Ethyl Ester
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-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
4-amino-3-((tert-butoxycarbonyl)amino)benzoic acid
2-(methylthio)pyrimidine-5-boronic acid pinacol ester
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
2-(4-CHLOROBENZYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
ethyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
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
2-{5-[Amino(iminio)methyl]-1H-benzimidazol-2-YL}benzenolate
1,3-Dioxolane-2-methanol, 4-(2,6-diamino-9H-purin-9-yl)-
4-(5-Methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine
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)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-hydroxypropanoate
1-[4,5-Bis(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione
(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.
2-[[2-(3,4-Dimethylanilino)-2-oxoethyl]thio]acetamide
N-(4-fluorophenyl)-4-methyl-1-piperidinecarbothioamide
(E)-Methyl 3-(1H-naphtho[1,8-de][1,3,2]diazaborinin-2(3H)-yl)acrylate
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
(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
2,4,6-Trihydroxy-3-methyl-5-(3-methylbutanoyl)benzaldehyde
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-ethoxy-4-(hydroxymethyl)-7-methoxy-6-methyl-3h-2-benzofuran-1-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
[13-(hydroxymethyl)-5,12-dioxa-2,9-diazatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8-trien-6-yl]methanol
(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
[12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8-trien-6-yl]methanol
(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-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"}