Exact Mass: 232.1034
Exact Mass Matches: 232.1034
Found 500 metabolites which its exact mass value is equals to given mass value 232.1034
,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Melatonin
Melatonin is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(5-methoxy-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans. It has a role as a hormone, an anticonvulsant, an immunological adjuvant, a radical scavenger, a central nervous system depressant, a human metabolite, a mouse metabolite and a geroprotector. It is a member of acetamides and a member of tryptamines. It is functionally related to a tryptamine. Melatonin is a biogenic amine that is found in animals, plants and microbes. Aaron B. Lerner of Yale University is credited for naming the hormone and for defining its chemical structure in 1958. In mammals, melatonin is produced by the pineal gland. The pineal gland is small endocrine gland, about the size of a rice grain and shaped like a pine cone (hence the name), that is located in the center of the brain (rostro-dorsal to the superior colliculus) but outside the blood-brain barrier. The secretion of melatonin increases in darkness and decreases during exposure to light, thereby regulating the circadian rhythms of several biological functions, including the sleep-wake cycle. In particular, melatonin regulates the sleep-wake cycle by chemically causing drowsiness and lowering the body temperature. Melatonin is also implicated in the regulation of mood, learning and memory, immune activity, dreaming, fertility and reproduction. Melatonin is also an effective antioxidant. Most of the actions of melatonin are mediated through the binding and activation of melatonin receptors. Individuals with autism spectrum disorders (ASD) may have lower than normal levels of melatonin. A 2008 study found that unaffected parents of individuals with ASD also have lower melatonin levels, and that the deficits were associated with low activity of the ASMT gene, which encodes the last enzyme of melatonin synthesis. Reduced melatonin production has also been proposed as a likely factor in the significantly higher cancer rates in night workers. Melatonin is a hormone produced by the pineal gland that has multiple effects including somnolence, and is believed to play a role in regulation of the sleep-wake cycle. Melatonin is available over-the-counter and is reported to have beneficial effects on wellbeing and sleep. Melatonin has not been implicated in causing serum enzyme elevations or clinically apparent liver injury. Melatonin is a natural product found in Mesocricetus auratus, Ophiopogon japonicus, and other organisms with data available. Therapeutic Melatonin is a therapeutic chemically synthesized form of the pineal indole melatonin with antioxidant properties. The pineal synthesis and secretion of melatonin, a serotonin-derived neurohormone, is dependent on beta-adrenergic receptor function. Melatonin is involved in numerous biological functions including circadian rhythm, sleep, the stress response, aging, and immunity. Melatonin is a hormone involved in sleep regulatory activity, and a tryptophan-derived neurotransmitter, which inhibits the synthesis and secretion of other neurotransmitters such as dopamine and GABA. Melatonin is synthesized from serotonin intermediate in the pineal gland and the retina where the enzyme 5-hydroxyindole-O-methyltransferase, that catalyzes the last step of synthesis, is found. This hormone binds to and activates melatonin receptors and is involved in regulating the sleep and wake cycles. In addition, melatonin possesses antioxidative and immunoregulatory properties via regulating other neurotransmitters. Melatonin is a biogenic amine that is found in animals, plants and microbes. Aaron B. Lerner of Yale University is credited for naming the hormone and for defining its chemical structure in 1958. In mammals, melatonin is produced by the pineal gland. The pineal gland is small endocrine gland, about the size of a rice grain and shaped like a pine cone (hence the name), that is l... Melatonin is a biogenic amine that is found in animals, plants and microbes. Aaron B. Lerner of Yale University is credited for naming the hormone and for defining its chemical structure in 1958. In mammals, melatonin is produced by the pineal gland. The pineal gland is small endocrine gland, about the size of a rice grain and shaped like a pine cone (hence the name), that is located in the center of the brain (rostro-dorsal to the superior colliculus) but outside the blood-brain barrier. The secretion of melatonin increases in darkness and decreases during exposure to light, thereby regulating the circadian rhythms of several biological functions, including the sleep-wake cycle. In particular, melatonin regulates the sleep-wake cycle by chemically causing drowsiness and. lowering the body temperature. Melatonin is also implicated in the regulation of mood,learning and memory, immune activity, dreaming, fertility and reproduction. Melatonin is also an effective antioxidant. Most of the actions of melatonin are mediated through the binding and activation of melatonin receptors. Individuals with autism spectrum disorders(ASD) may have lower than normal levels of melatonin. A 2008 study found that unaffected parents of individuals with ASD also have lower melatonin levels, and that the deficits. were associated with low activity of the ASMT gene, which encodes the last enzyme of melatonin synthesis. Reduced melatonin production has also been proposed as a likely factor in the significantly higher cancer rates in night workers. Melatonin, also known chemically as N-acetyl-5-methoxytryptamine, is a naturally occurring compound found in animals, plants and microbes. In animals, circulating levels of the hormone melatonin vary in a daily cycle, thereby allowing the entrainment of the circadian rhythms of several biological functions. A member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(5-methoxy-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans. Melatonin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=73-31-4 (retrieved 2024-07-01) (CAS RN: 73-31-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Melatonin is a hormone made by the pineal gland that can activates melatonin receptor. Melatonin plays a role in sleep and possesses important antioxidative and anti-inflammatory properties[1][2][3]. Melatonin is a novel selective ATF-6 inhibitor and induces human hepatoma cell apoptosis through COX-2 downregulation[4]. Melatonin attenuates palmitic acid-induced (HY-N0830) mouse granulosa cells apoptosis via endoplasmic reticulum stress[5]. Melatonin is a hormone made by the pineal gland that can activates melatonin receptor. Melatonin plays a role in sleep and possesses important antioxidative and anti-inflammatory properties[1][2][3]. Melatonin is a novel selective ATF-6 inhibitor and induces human hepatoma cell apoptosis through COX-2 downregulation[4]. Melatonin attenuates palmitic acid-induced (HY-N0830) mouse granulosa cells apoptosis via endoplasmic reticulum stress[5].
N2-Succinyl-L-ornithine
N2-Succinyl-L-ornithine is a substrate for Ornithine aminotransferase (mitochondrial). It can be found in Escherichia (UniProt). N2-Succinyl-L-ornithine is a substrate for Ornithine aminotransferase (mitochondrial). [HMDB]
Aminoglutethimide
An aromatase inhibitor that produces a state of medical adrenalectomy by blocking the production of adrenal steroids. It also blocks the conversion of androgens to estrogens. Aminoglutethimide has been used in the treatment of advanced breast and prostate cancer. It was formerly used for its weak anticonvulsant properties. (From Martindale, The Extra Pharmacopoeia, 30th ed, p454) CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3385; ORIGINAL_PRECURSOR_SCAN_NO 3383 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7127; ORIGINAL_PRECURSOR_SCAN_NO 7125 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7145; ORIGINAL_PRECURSOR_SCAN_NO 7141 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3404; ORIGINAL_PRECURSOR_SCAN_NO 3402 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3400; ORIGINAL_PRECURSOR_SCAN_NO 3398 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7086; ORIGINAL_PRECURSOR_SCAN_NO 7084 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7154; ORIGINAL_PRECURSOR_SCAN_NO 7153 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3387; ORIGINAL_PRECURSOR_SCAN_NO 3385 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3391; ORIGINAL_PRECURSOR_SCAN_NO 3387 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7094; ORIGINAL_PRECURSOR_SCAN_NO 7091 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3376; ORIGINAL_PRECURSOR_SCAN_NO 3375 CONFIDENCE standard compound; INTERNAL_ID 1173; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7142; ORIGINAL_PRECURSOR_SCAN_NO 7138 L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BG - Aromatase inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D047072 - Aromatase Inhibitors C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1740 - Aromatase Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C2355 - Anti-Adrenal C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor D000970 - Antineoplastic Agents
Cryptolepine
D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents
4-(Glutamylamino) butanoate
4-(Glutamylamino) butanoate is a polyamine that is an intermediate in putrescine degradation II. Polyamines (the most common of which are putrescine , spermidine , and spermine ), a group of positively charged small molecules present in virtually all living organisms, have been implicated in many biological processes, including binding to nucleic acids, stabilizing membranes, and stimulating several enzymes. Although polyamines are clearly necessary for optimal cell growth, a surplus of polyamines can cause inhibition of growth and protein synthesis, and thus a balance is desired between the production and breakdown of polyamines. In putrescine degradation II, 4-(Glutamylamino) butanoate is a substrate for gamma-glutamyl-gamma-aminobutyrate hydrolase (puuD) and can be generated from the hydrolysis of gamma-glutamyl-gamma-aminobutyraldehyde. [HMDB] 4-(Glutamylamino) butanoate is a polyamine that is an intermediate in putrescine degradation II. Polyamines (the most common of which are putrescine , spermidine , and spermine ), a group of positively charged small molecules present in virtually all living organisms, have been implicated in many biological processes, including binding to nucleic acids, stabilizing membranes, and stimulating several enzymes. Although polyamines are clearly necessary for optimal cell growth, a surplus of polyamines can cause inhibition of growth and protein synthesis, and thus a balance is desired between the production and breakdown of polyamines. In putrescine degradation II, 4-(Glutamylamino) butanoate is a substrate for gamma-glutamyl-gamma-aminobutyrate hydrolase (puuD) and can be generated from the hydrolysis of gamma-glutamyl-gamma-aminobutyraldehyde.
1-Methoxypyrene
This compound belongs to the family of Pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
Marindinin
Marindinin is found in beverages. Marindinin is found in the roots of kava (Piper methysticum). FDA advises against use of kava in food due to potential risk of severe liver damage (2002 Dihydrokavain is one of the six major kavalactones found in the kava plant; appears to contribute significantly to the anxiolytic effects of kava, based on a study in chicks. Dihydrokavain is one of the six major kavalactones found in the kava plant; appears to contribute significantly to the anxiolytic effects of kava, based on a study in chicks.
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
Pterosin E
Constituent of Pteridium aquilinum (bracken fern) leaves. Pterosin E is found in green vegetables and root vegetables. Pterosin E is found in green vegetables. Pterosin E is a constituent of Pteridium aquilinum (bracken fern) leaves.
L-Acetopine
L-Acetopine is found in fats and oils. L-Acetopine is isolated from calluses of soybean plant and coHon (Gossypium hirsutum). Isolated from calluses of soybean plant and coHon (Gossypium hirsutum). L-Acetopine is found in fats and oils and pulses.
Valylaspartic acid
Valylaspartic acid is a dipeptide composed of valine and aspartic acid. 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.
Aspartyl-Valine
Aspartyl-Valine is a dipeptide composed of aspartate and valine. 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.
Hydroxyprolyl-Threonine
Hydroxyprolyl-Threonine is a dipeptide composed of hydroxyproline and threonine. 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.
Threonylhydroxyproline
Threonylhydroxyproline is a dipeptide composed of threonine and hydroxyproline. 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-N-(3-Carboxypropyl)glutamine
L-N-(3-Carboxypropyl)glutamine is found in root vegetables. L-N-(3-Carboxypropyl)glutamine is a constituent of beet
Glycerol 1-propanoate diacetate
Glycerol 1-propanoate diacetate is classified as a Natural Food Constituent (code WA) in the DFC
Tetrahydrofurfuryl cinnamate
Tetrahydrofurfuryl cinnamate is a flavouring agent with sweet vinous odou Flavouring agent with sweet vinous odour
gamma-Glutamyl-2-aminobutyric acid
gamma-Glutamyl-2-aminobutyric acid, also known as gamma-Glu-Abu, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. gamma-Glutamyl-2-aminobutyric acid has been identified in blood (PMID: 28059425).
(2E)-2-[[(Z)-3-Phenylbut-2-enyl]hydrazinylidene]propanoic acid
Mofebutazone
M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AA - Butylpyrazolidines 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 D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents
Marindinin
Dihydrokavain is a member of 2-pyranones and an aromatic ether. Dihydrokawain is a natural product found in Piper methysticum, Alnus sieboldiana, and other organisms with data available. See also: Piper methysticum root (part of). Dihydrokavain is one of the six major kavalactones found in the kava plant; appears to contribute significantly to the anxiolytic effects of kava, based on a study in chicks. Dihydrokavain is one of the six major kavalactones found in the kava plant; appears to contribute significantly to the anxiolytic effects of kava, based on a study in chicks.
2HP328XN7C
Fraxinellone is a member of 2-benzofurans. Fraxinellone is a natural product found in Raulinoa echinata, Melia azedarach, and other organisms with data available. Fraxinellone is isolated from the root bark of the Rutaceae plant, Dictamnus dasycarpus. Fraxinellone is a PD-L1 inhibitor and inhibits HIF-1α protein synthesis without affecting HIF-1α protein degradation. Fraxinellone has the potential to be a valuable candidate for cancer treatment by targeting PD-L1[1]. Fraxinellone is isolated from the root bark of the Rutaceae plant, Dictamnus dasycarpus. Fraxinellone is a PD-L1 inhibitor and inhibits HIF-1α protein synthesis without affecting HIF-1α protein degradation. Fraxinellone has the potential to be a valuable candidate for cancer treatment by targeting PD-L1[1]. Fraxinellone is isolated from the root bark of the Rutaceae plant, Dictamnus dasycarpus. Fraxinellone is a PD-L1 inhibitor and inhibits HIF-1α protein synthesis without affecting HIF-1α protein degradation. Fraxinellone has the potential to be a valuable candidate for cancer treatment by targeting PD-L1[1].
N-acetylcytisine
relative retention time with respect to 9-anthracene Carboxylic Acid is 0.452 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.447
3-Furan-3-yl-3a,7-dimethyl-3a,4,5,6-tetrahydro-3H-isobenzofuran-1-one
5-Methoxy-1-methylspiro[indoline-3,3-pyrrolidin]-2-one
Melatonin
N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives > N05CH - Melatonin receptor agonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone D020011 - Protective Agents > D000975 - Antioxidants C26170 - Protective Agent > C275 - Antioxidant Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS ORIGINAL_PRECURSOR_SCAN_NO 3385; CONFIDENCE standard compound; INTERNAL_ID 961; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3387 CONFIDENCE standard compound; INTERNAL_ID 961; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3387; ORIGINAL_PRECURSOR_SCAN_NO 3385 CONFIDENCE standard compound; INTERNAL_ID 961; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3400; ORIGINAL_PRECURSOR_SCAN_NO 3398 CONFIDENCE standard compound; INTERNAL_ID 961; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3376; ORIGINAL_PRECURSOR_SCAN_NO 3375 CONFIDENCE standard compound; INTERNAL_ID 961; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3184; ORIGINAL_PRECURSOR_SCAN_NO 3183 CONFIDENCE standard compound; INTERNAL_ID 961; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3391; ORIGINAL_PRECURSOR_SCAN_NO 3387 CONFIDENCE standard compound; INTERNAL_ID 961; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3198; ORIGINAL_PRECURSOR_SCAN_NO 3196 CONFIDENCE standard compound; INTERNAL_ID 961; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7086; ORIGINAL_PRECURSOR_SCAN_NO 7084 CONFIDENCE standard compound; INTERNAL_ID 961; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7064; ORIGINAL_PRECURSOR_SCAN_NO 7062 CONFIDENCE standard compound; INTERNAL_ID 961; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7062; ORIGINAL_PRECURSOR_SCAN_NO 7059 CONFIDENCE standard compound; INTERNAL_ID 961; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7093; ORIGINAL_PRECURSOR_SCAN_NO 7090 CONFIDENCE standard compound; INTERNAL_ID 961; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7098; ORIGINAL_PRECURSOR_SCAN_NO 7096 CONFIDENCE standard compound; INTERNAL_ID 961; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7084; ORIGINAL_PRECURSOR_SCAN_NO 7082 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.685 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.686 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.679 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.682 Melatonin is a hormone made by the pineal gland that can activates melatonin receptor. Melatonin plays a role in sleep and possesses important antioxidative and anti-inflammatory properties[1][2][3]. Melatonin is a novel selective ATF-6 inhibitor and induces human hepatoma cell apoptosis through COX-2 downregulation[4]. Melatonin attenuates palmitic acid-induced (HY-N0830) mouse granulosa cells apoptosis via endoplasmic reticulum stress[5]. Melatonin is a hormone made by the pineal gland that can activates melatonin receptor. Melatonin plays a role in sleep and possesses important antioxidative and anti-inflammatory properties[1][2][3]. Melatonin is a novel selective ATF-6 inhibitor and induces human hepatoma cell apoptosis through COX-2 downregulation[4]. Melatonin attenuates palmitic acid-induced (HY-N0830) mouse granulosa cells apoptosis via endoplasmic reticulum stress[5].
1-Pyrenemethanol
http://casmi-contest.org/challenges-cat1-2.shtml; CASMI2012 LC Challenge 11
6-Deoxy-2-O-methyl-3-C-methuyltalose, 9CI-beta-L-Pyranose-form-Me glycoside, 2,4-di-Ac
3-(isobutyryloxymethyl)-6-methylbenzofuran|O-(2-Methylpropanoyl)-6-Methyl-3-benzofuranmethanol
5-ethylidene-2-hydroxy-2-hydroxymethyl-3-methylhexane-dioic acid|isatinecic acid|Retronecinsaeure|Retronecinsaeure (14Cn)|Retronecinsaeure <14Cn>
Fraxinellone
Fraxinellone is isolated from the root bark of the Rutaceae plant, Dictamnus dasycarpus. Fraxinellone is a PD-L1 inhibitor and inhibits HIF-1α protein synthesis without affecting HIF-1α protein degradation. Fraxinellone has the potential to be a valuable candidate for cancer treatment by targeting PD-L1[1]. Fraxinellone is isolated from the root bark of the Rutaceae plant, Dictamnus dasycarpus. Fraxinellone is a PD-L1 inhibitor and inhibits HIF-1α protein synthesis without affecting HIF-1α protein degradation. Fraxinellone has the potential to be a valuable candidate for cancer treatment by targeting PD-L1[1]. Fraxinellone is isolated from the root bark of the Rutaceae plant, Dictamnus dasycarpus. Fraxinellone is a PD-L1 inhibitor and inhibits HIF-1α protein synthesis without affecting HIF-1α protein degradation. Fraxinellone has the potential to be a valuable candidate for cancer treatment by targeting PD-L1[1].
(6R,7R)-tetradeca-4E,12E-diene-6,7-diol-8,10-diyneal
Me glycoside,2,3-O-isopropylidene,Me ester-beta-D-Furanose-Riburonic acid
1-(2-hydroxy-4-methoxy-5-methylphenyl)-2,4-E,E-hexadien-1-one|1-(2-hydroxy-4-methoxy-5-methylphenyl)-E,E-2,4-hexadien-1-one
(8alpha,10beta)-form-15-Nor-4-oxo-1(5),11(13)-guaiadien-12,8-olide
(2E,4E)-1-(2,6-dihydroxy-3,5-dimethyl-phenyl)hexa-2,4-dien-1-one
(2E)-3-[(2S)-2,3-dihydro-2-(2-hydroxypropan-2-yl)-1-benzofuran-5-yl]prop-2-enal|(S)-demethoxywutaiensal
(2E)-3-[(3R)-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-chromen-6-yl]prop-2-enal|(R)-wutaipyranol A
(-)-2,3-dihydro-7-hydroxy-6,8-dimethyl-2-[(E)-prop-1-enyl]-chroman-4-one
2-hydroxy-1-((S)-2-(prop-1-en-2-yl)-2,3-dihydrobenzofuran-5-yl)propan-1-one|phenostereum A
(E)-3-(2,2-dimethylchroman-6-yl)-2-propenoic acid|(E)-3-(2,2-dimethylchroman-6-yl)acrylic acid|3-[(2H)-2,2-dimethyl-3,4-dihydrobenzopyran-6-yl]-2E-propenoic acid|Drupacin|dupracine
di-(3-deoxy-D-glycero-pentulose) 1,2:2,1 dianhydride
4-Acetyl-2,3-dihydro-2-isopropenyl-5-methoxybenzofuran
4-oxo-5(6),11-eudesmadien-8,12-olide|noralantolactone
todralazine
C78274 - Agent Affecting Cardiovascular System > C29707 - Vasodilating Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents CONFIDENCE standard compound; INTERNAL_ID 1276; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4755; ORIGINAL_PRECURSOR_SCAN_NO 4753 CONFIDENCE standard compound; INTERNAL_ID 1276; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4752; ORIGINAL_PRECURSOR_SCAN_NO 4751 CONFIDENCE standard compound; INTERNAL_ID 1276; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4779; ORIGINAL_PRECURSOR_SCAN_NO 4778 CONFIDENCE standard compound; INTERNAL_ID 1276; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4772; ORIGINAL_PRECURSOR_SCAN_NO 4769 CONFIDENCE standard compound; INTERNAL_ID 1276; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4779; ORIGINAL_PRECURSOR_SCAN_NO 4777
aminoglutethimide
L - Antineoplastic and immunomodulating agents > L02 - Endocrine therapy > L02B - Hormone antagonists and related agents > L02BG - Aromatase inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D065088 - Steroid Synthesis Inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006727 - Hormone Antagonists > D004965 - Estrogen Antagonists C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor D004791 - Enzyme Inhibitors > D065088 - Steroid Synthesis Inhibitors > D047072 - Aromatase Inhibitors C274 - Antineoplastic Agent > C129818 - Antineoplastic Hormonal/Endocrine Agent > C481 - Antiestrogen C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C1740 - Aromatase Inhibitor C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C2355 - Anti-Adrenal C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor D000970 - Antineoplastic Agents
(2E,4E)-1-(2,4-dihydroxy-3,5-dimethylphenyl)hexa-2,4-dien-1-one
N-Cyclohexyl-2-benzothiazol-amine
CONFIDENCE standard compound; INTERNAL_ID 2879 CONFIDENCE standard compound; INTERNAL_ID 8847
Dihydrokavain
Dihydrokavain is one of the six major kavalactones found in the kava plant; appears to contribute significantly to the anxiolytic effects of kava, based on a study in chicks. Dihydrokavain is one of the six major kavalactones found in the kava plant; appears to contribute significantly to the anxiolytic effects of kava, based on a study in chicks.
(4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
3-Dimethylaminoacetyl-5-methoxyindole
Origin: Plant; SubCategory_DNP: Alkaloids derived from tryptophan, Simple tryptamine alkaloids, Indole alkaloids
3,4,5,6-tetrahydro-6,6-dimethyl-spiro[isobenzofuran-1(3H),2-[2H]pyran]-3-one
ETHYL5-AMINO-1-(PYRIDIN-2-YL)-1H-PYRAZOLE-4-CARBOXYLATE
4,6(1H,5H)-Pyrimidinedione,5-ethyldihydro-5-(4-methylphenyl)-
5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
ETHYL 2-(5-PHENYL-2H-1,2,3,4-TETRAAZOL-2-YL)ACETATE
1-ETHYL-2-METHYL-1H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID ETHYL ESTER
N-(3-(3-Hydroxyprop-1-ynyl)pyridin-2-yl)pivalamide
METHYL 1-(TERT-BUTYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXYLATE
Methyl 1-tert-butyl-1H-benzo[d]imidazole-6-carboxylate
Cyclohexanecarboxylic acid, 4-oxo-, phenylmethyl ester
(R)-6-Benzyloxymethyl-4-methyl-5,6-dihydro-pyran-2-one
methyl 3-[[(4R)-2-methyl-1,3-thiazolidine-4-carbonyl]amino]propanoate
TERT-BUTYL 5-METHYL-1H-BENZO[D]IMIDAZOLE-1-CARBOXYLATE
Methyl 4-methyl-2-propyl-1H-benzimidazole-6-carboxylate
Molinazone
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boronic acid
tert-butyl 3-hydroxy-3-(nitromethyl)azetidine-1-carboxylate
2-Benzoxepin-1,3-dione,4,5-dihydro-4,4,7,9-tetramethyl-
(6,7-DIMETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-ACETONITRILE
2-(4-Methoxyphenyl)-2,5-diazaspiro[3.4]octan-1-one
3-(4-FLUOROBENZYL)-5,6,7,8-TETRAHYDRO-[1,2,4]TRIAZOLO[4,3-A]PYRAZINE
ETHYL5-AMINO-1-(PYRIDIN-4-YL)-1H-PYRAZOLE-4-CARBOXYLATE
phenyl-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
(4-(2-(1H-Imidazol-1-yl)ethoxy)phenyl)boronic acid
3-ACETYLAMINO-5-METHYL-1H-INDOLE-2-CARBOXYLIC ACID
4,6(1H,5H)-Pyrimidinedione,dihydro-5-phenyl-5-propyl-
BENZENEACETIC ACID, 4-(CYCLOPROPYLCARBONYL)-A,A-DIMETHYL-
Pirmagrel
C78275 - Agent Affecting Blood or Body Fluid > C1327 - Antiplatelet Agent D007155 - Immunologic Factors > D007166 - Immunosuppressive Agents C308 - Immunotherapeutic Agent > C574 - Immunosuppressant D004791 - Enzyme Inhibitors
(E)-3-(2-Formylphenyl)-2-propenoic acid 1,1-dimethyl ethyl ester
N-[3-(3-DIMETHYLAMINO-1-OXO-2-PROPENYL)PHENYL]ACETAMIDE
(2-OXO-3-PYRIDIN-4-YL-PROPYL)-CARBAMICACIDTERT-BUTYLESTER
1-(4-METHOXYPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLICACID
3-(ETHOXYCARBONYL)-2-METHYLQUINOXALIN-1-IUM-1-OLATE
4-(2-Amino-4-cyano-phenyl)-butyric acid ethyl ester
Carbamimidothioic acid, N,N-bis[(ethylamino)carbonyl]-, methyl ester
Boc-D-Asparagine
(R)-4-Amino-2-((tert-butoxycarbonyl)amino)-4-oxobutanoic acid is an asparagine derivative[1].
methyl (5-hydroxy-1-phenyl-1H-pyrazol-3-yl)acetate
5-(4-Methoxy-phenyl)-2H-pyrazole-3-carboxylic acid methyl ester
1,2,3,4-TETRAHYDRO-6-METHYL-2-OXO-4-PHENYL-5-PYRIMIDINECARBOXYLIC ACID
1-(5,8-dimethoxy-3,4-dihydronaphthalen-2-yl)ethanone
(3-BENZO[1,3]DIOXOL-5-YLMETHYL-3H-IMIDAZOL-4-YL)-METHANOL
5-(2-METHOXY-PHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID METHYL ESTER
(S)-1-(TERT-BUTOXYCARBONYL)-4,4-DIFLUOROPYRROLIDINE-2-CARBOXYLICACID
2-Naphthalenebutanoicacid, 5,6,7,8-tetrahydro-g-oxo-
2-(3-(4-Methoxyphenyl)-1H-pyrazol-1-yl)acetic acid
1-(2-methylphenyl)-4-oxocyclohexane-1-carboxylic acid
Seletracetam
C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent C26170 - Protective Agent > C1509 - Neuroprotective Agent
Rezatomidine
C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist
Tasipimidine
C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist
Ethyl 8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate
Ethyl 6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
2-(dimethylamino)-1-(5-methoxy-1H-indol-3-yl)ethanone
Ethyl 9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
4H-Pyrido[1,2-a]pyrimidine-3-acetic acid, 4-oxo-, ethyl ester
2-Propenoic acid, 3-ethoxy-3-[(trimethylsilyl)oxy]-, ethyl ester
Mofebutazone
M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AA - Butylpyrazolidines 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 D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents
(S)-2-((S)-2-Amino-3-methylbutanamido)succinic acid
5-[(4-Hydroxyphenyl)methyl]-3-imino-4,4-dimethylpyrrolidin-2-one
(2S,3R)-2-acetamido-5-(diaminomethylideneamino)-3-hydroxypentanoic acid
(2E)-2-[[(E)-3-phenylbut-2-enyl]hydrazinylidene]propanoic acid
4-Amino-5-(4-aminobutanoyloxy)-5-oxopentanoic acid
N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
N-(4-methylphenyl)carbamic acid (cyclopentylideneamino) ester
5-methyl-N-(3-methylphenyl)-4-nitro-1H-pyrazol-3-amine
1-(3,4-Dihydroxyphenyl)-2-(2-methyl-1-imidazolyl)ethanone
1-(3,4-Dihydroxyphenyl)-2-(4-methyl-1-pyrazolyl)ethanone
2-methyl-N-[(E)-(5-methylfuran-2-yl)methylidene]furan-3-carbohydrazide
(2S)-2-amino-5-[(2S)-2-aminobutanoyl]oxy-5-oxopentanoic acid
(2R,3R)-2-[(3S,6R)-3-Amino-6-hydroxy-2-oxopiperidinyl]-3-hydroxybutanoic acid
(2S,3R)-2-amino-3-hydroxy-5-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-5-oxopentanoic acid
6,6-Dimethyl-3h-spiro[2-benzofuran-1,2-oxane]-3-one
Cryptolepine
An organic heterotetracyclic compound that is 5H-indolo[3,2-b]quinoline in which the hydrogen at position N-5 is replaced by a methyl group. D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents
N-(indol-3-ylacetyl)glycine
An N-acylglycine in which the N-acyl group is specified as indol-3-ylacetyl.
geranyl phosphate(2-)
An organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of geranyl phosphate; major species at pH 7.3.
4-(L-gamma-glutamylamino)Butanoic acid
An N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of 4-aminobutanoic acid with the gamma-carbxy group of L-glutamic acid.
3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-enoic acid
(1r,9s)-11-acetyl-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one
6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-hexahydrocyclopenta[c]pyran-3-one
(2s,3r,5z)-5-ethylidene-2-hydroxy-2-(hydroxymethyl)-3-methylhexanedioic acid
3-(penta-1,3-dien-1-yl)-3,4-dihydro-1h-2-benzopyran-4,8-diol
(2e,4e)-1-(2-hydroxy-4-methoxy-5-methylphenyl)hexa-2,4-dien-1-one
n-[(2s)-1-hydroxy-3-(1h-indol-3-yl)propan-2-yl]ethanimidic acid
(2s)-2-(dimethylamino)-3-(1h-indol-3-yl)propanoic acid
9-methoxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecane-4,5,6-triol
1-[(2r)-6-methoxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
(3r,3ar)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,7a-tetrahydro-2-benzofuran-1-one
(4s)-4-hydroxy-3-[2-(4-hydroxyphenyl)ethyl]cyclohex-2-en-1-one
5,10-dimethyl-3-oxatetracyclo[7.4.0.0¹,¹⁰.0²,⁶]tridec-12-ene-4,11-dione
(3r,4e,6e,12e)-tetradeca-4,6,12-trien-8,10-diyne-1,3,14-triol
(3r)-3-hydroxy-7-methoxy-1h,2h,3h-pyrrolo[2,1-b]quinazolin-9-one
1-[5-methoxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-4-yl]ethanone
atractylentriol
{"Ingredient_id": "HBIN017289","Ingredient_name": "atractylentriol","Alias": "NA","Ingredient_formula": "C14H16O3","Ingredient_Smile": "C(CO)C(C=CC=CC#CC#CC=CCO)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT14416","TCMID_id": "1968","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}