Exact Mass: 162.1255878
Exact Mass Matches: 162.1255878
Found 500 metabolites which its exact mass value is equals to given mass value 162.1255878,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Nicotine
Nicotine is an alkaloid found in the nightshade family of plants (Solanaceae), predominantly in tobacco and in lower quantities in tomato, potato, eggplant (aubergine), and green pepper. Nicotine alkaloids are also found in the leaves of the coca plant. Nicotine constitutes 0.3 to 5\\\% of the tobacco plant by dry weight, with biosynthesis taking place in the root and accumulation in the leaves. It is a potent neurotoxin with particular specificity to insects; therefore nicotine was widely used as an insecticide in the past and nicotine derivatives such as imidacloprid continue to be widely used. It has been noted that the majority of people diagnosed with schizophrenia smoke tobacco. Estimates for the number of schizophrenics that smoke range from 75\\\% to 90\\\%. It was recently argued that the increased level of smoking in schizophrenia may be due to a desire to self-medicate with nicotine. More recent research has found the reverse: it is a risk factor without long-term benefit, used only for its short-term effects. However, research on nicotine as administered through a patch or gum is ongoing. As nicotine enters the body, it is distributed quickly through the bloodstream and can cross the blood-brain barrier. On average, it takes about seven seconds for the substance to reach the brain. The half-life of nicotine in the body is around 2 hours. The amount of nicotine inhaled with tobacco smoke is a fraction of the amount contained in the tobacco leaves (most of the substance is destroyed by the heat). The amount of nicotine absorbed by the body from smoking depends on many factors, including the type of tobacco, whether the smoke is inhaled, and whether a filter is used. For chewing tobacco, often called dip, snuff, or sinus, which is held in the mouth between the lip and gum, the amount released into the body tends to be much greater than smoked tobacco. The currently available literature indicates that nicotine, on its own, does not promote the development of cancer in healthy tissue and has no mutagenic properties. Its teratogenic properties have not yet been adequately researched, and while the likelihood of birth defects caused by nicotine is believed to be very small or nonexistent, nicotine replacement product manufacturers recommend consultation with a physician before using a nicotine patch or nicotine gum while pregnant or nursing. However, nicotine and the increased acetylcholinic activity it causes have been shown to impede apoptosis, which is one of the methods by which the body destroys unwanted cells (programmed cell death). Since apoptosis helps to remove mutated or damaged cells that may eventually become cancerous, the inhibitory actions of nicotine create a more favourable environment for cancer to develop. Thus, nicotine plays an indirect role in carcinogenesis. It is also important to note that its addictive properties are often the primary motivating factor for tobacco smoking, contributing to the proliferation of cancer. Nicotine is a highly toxic alkaloid. It is the prototypical agonist at nicotinic cholinergic receptors where it dramatically stimulates neurons and ultimately blocks synaptic transmission. Nicotine is also important medically because of its presence in tobacco smoke. Nicotine is a hygroscopic, oily liquid that is miscible with water in its base form. As a nitrogenous base, nicotine forms salts with acids that are usually solid and water soluble. Nicotine easily penetrates the skin. As shown by the physical data, free base nicotine will burn at a temperature below its boiling point, and its vapours will combust at 95 °C in the air despite a low vapour pressure. Because of this, most nicotine is burned when a cigarette is smoked; however, enough is inhaled to provide the desired effects. Nicotine is a stimulant drug that acts as an agonist at nicotinic acetylcholine receptors. These are ionotropic receptors composed of five homomeric or heteromeric subunits. In the brain, nicotine binds to nic... Nicotine appears as a colorless to light yellow or brown liquid. Combustible. Toxic by inhalation and by skin absorption. Produces toxic oxides of nitrogen during combustion. (S)-nicotine is a 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum. It has a role as a phytogenic insecticide, a teratogenic agent, a neurotoxin, an anxiolytic drug, a nicotinic acetylcholine receptor agonist, a biomarker, an immunomodulator, a mitogen, a peripheral nervous system drug, a psychotropic drug, a plant metabolite and a xenobiotic. It is a conjugate base of a (S)-nicotinium(1+). It is an enantiomer of a (R)-nicotine. Nicotine is highly toxic alkaloid. It is the prototypical agonist at nicotinic cholinergic receptors where it dramatically stimulates neurons and ultimately blocks synaptic transmission. Nicotine is also important medically because of its presence in tobacco smoke. Nicotine is a Cholinergic Nicotinic Agonist. Nicotine is a natural alkyloid that is a major component of cigarettes and is used therapeutically to help with smoking cessation. Nicotine has not been associated with liver test abnormalities or with clinically apparent hepatotoxicity. Nicotine is a natural product found in Cyphanthera tasmanica, Nicotiana cavicola, and other organisms with data available. Nicotine is a plant alkaloid, found in the tobacco plant, and addictive central nervous system (CNS) stimulant that causes either ganglionic stimulation in low doses or ganglionic blockage in high doses. Nicotine acts as an agonist at the nicotinic cholinergic receptors in the autonomic ganglia, at neuromuscular junctions, and in the adrenal medulla and the brain. Nicotines CNS-stimulating activities may be mediated through the release of several neurotransmitters, including acetylcholine, beta-endorphin, dopamine, norepinephrine, serotonin, and ACTH. As a result, peripheral vasoconstriction, tachycardia, and elevated blood pressure may be observed with nicotine intake. This agent may also stimulate the chemoreceptor trigger zone, thereby inducing nausea and vomiting. Nicotine is highly toxic alkaloid. It is the prototypical agonist at nicotinic cholinergic receptors where it dramatically stimulates neurons and ultimately blocks synaptic transmission. Nicotine is also important medically because of its presence in tobacco smoke. See also: Tobacco Leaf (part of); Nicotine Polacrilex (related); Menthol; nicotine (component of) ... View More ... Alkaloid from Nicotiana tabacum and other Nicotiana subspecies, Asclepias syriaca, Lycopodium subspecies, and other subspecies (Solanaceae, Asclepiadaceae, Crassulaceae). Rare spread of occurrence between angiosperms and cryptogametes (CCD) A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has S-configuration. The naturally occurring and most active enantiomer of nicotine, isolated from Nicotiana tabacum.
Anabasine
Anabasine is a pyridine alkaloid that is pyridine substituted by a piperidin-2-yl group at position 3. It has a role as a plant metabolite, a teratogenic agent and a nicotinic acetylcholine receptor agonist. It is a piperidine alkaloid and a pyridine alkaloid. Anabasine is a natural product found in Nicotiana, Nicotiana tabacum, and Anabasis aphylla with data available. Anabasine is a nicotine analog that is an alkaloid found in tree tobacco (Nicotiana glauca) and is comprised of a pyridine substituted by a piperidin-2-yl group at position 3. Anabasine has been used as an industrial insecticide and, since it is present in trace amounts in tobacco smoke, its detection in urine can be used as an indicator of exposure to tobacco smoke. Anabasine is a nicotinic receptor agonist toxin and Cholinesterase inhibitor which acts upon the nicotinic acetylcholine receptors. Anabasine is an unstable yellow liquid which is succeptable to light, heat and moisture. Its decomposition products include Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases and carbon dioxide. Anabasine is a pyridine alkaloid found in the stem of the (Nicotiana glauca) plant, a close relative of (Nicotiana tabacum) the common tobacco plant. Anabasine is a metabolite of nicotine which can be used as an indicator of a persons exposure to tobbacco smoke. A piperidine botanical insecticide. A piperidine botanical insecticide. Anabasine is a pyridine and piperidine alkaloid found in the Tree Tobacco (Nicotiana glauca) plant, a close relative of the common tobacco plant (Nicotiana tabacum). It is a structural isomer of, and chemically similar to, nicotine. Its principal (historical) industrial use is as an insecticide. Anabasine is a nicotinic receptor agonist toxin and Cholinesterase inhibitor which acts upon the nicotinic acetylcholine receptors. Anabasine is an unstable yellow liquid which is succeptable to light, heat and moisture. Its decomposition products include Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases and carbon dioxide. Anabasine is a nicotinic receptor agonist toxin and Cholinesterase inhibitor which acts upon the nicotinic acetylcholine receptors. A pyridine alkaloid that is pyridine substituted by a piperidin-2-yl group at position 3. D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals (±) Anabasine is a biphasic muscle relaxant. (±) Anabasine is a biphasic muscle relaxant. Anabasine ((S)-Anabasine) is an alkaloid that found as a minor component in tobacco (Nicotiana). Anabasine is a botanical?pesticide?nicotine, acts as a full agonist of nicotinic acetylcholine receptors (nAChRs). Anabasine induces depolarization of TE671 cells endogenously expressing human fetal muscle-type nAChRs (EC50=0.7 μM)[1][2]. Anabasine ((S)-Anabasine) is an alkaloid that found as a minor component in tobacco (Nicotiana). Anabasine is a botanical?pesticide?nicotine, acts as a full agonist of nicotinic acetylcholine receptors (nAChRs). Anabasine induces depolarization of TE671 cells endogenously expressing human fetal muscle-type nAChRs (EC50=0.7 μM)[1][2].
5-Hydroxylysine
5-Hydroxylysine (Hyl), also known as hydroxylysine or 5-Hydroxy-L-lysine, belongs to the class of organic compounds known as L-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. 5-Hydroxylysine is a hydroxylated derivative of the amino acid lysine that is present in certain collagens, the chief structural protein of mammalian skin and connective tissue. 5-Hydroxylysine arises from a post-translational hydroxy modification of lysine and is biosynthesized from lysine via oxidation by lysyl hydroxylase enzymes. 5-Hydroxylysine can then undergo further modification by glycosylation, giving rise to galactosyl hydroxylysine (GH) and glucosylgalactosyl hydroxylysine (GGH). These glycosylated forms of hydroxylysine contribute to collagen’s unusual toughness and resiliency. The monoglycosylated, galactosyl-hydroxylysine is enriched in bone compared with the disaccharide form, glucosyl-galactosyl-hydroxylysine, which is the major form in skin. 5-Hydroxylysine exists in all eukaryotes, ranging from yeast to humans. It was first discovered in 1921 by Donald Van Slyke. Free forms of hydroxylysine arise through proteolytic degradation of collagen. Urinary excretion of 5-Hydroxylysine and its glycosides can be used as an index of collagen degradation, with high levels being indicative of more rapid or extensive collagen degradation (often seen in patients with thermal burns, Pagets disease of bone or hyperphosphatasia) (PMID: 404321). One of the natural protein-bound amino acids. Occurs free in plant tissues, e.g. Medicago sativa (alfalfa)
2-Deoxystreptamine
D000890 - Anti-Infective Agents > D000900 - Anti-Bacterial Agents KEIO_ID D061
(+)-Nicotine
Chemical Structure of (+)-Nicotine: (+)-Nicotine, also known as d-nicotine, has a complex chemical structure that consists of a pyridine ring with a methyl group at position 3 and a pyrrolidine ring at position 2. The molecular formula of nicotine is C10H14N2. The presence of a nitrogen-containing pyridine ring and a pyrrolidine ring makes nicotine a type of alkaloid. The (+) sign indicates that this is the dextrorotatory isomer, meaning it rotates plane-polarized light to the right. The chemical structure can be described as follows: A six-membered pyridine ring, which is a nitrogen-containing aromatic heterocycle. A methyl group (-CH3) attached to the pyridine ring at the 3-position. A five-membered pyrrolidine ring, which is a saturated nitrogen-containing heterocycle, fused to the pyridine ring at the 2-position. The pyrrolidine ring contains a secondary amine group (-NH-), which is part of the ring structure. Biological Functions of (+)-Nicotine: Neurotransmitter Mimic: (+)-Nicotine acts as an agonist at nicotinic acetylcholine receptors (nAChRs), which are ligand-gated ion channels found in both the central and peripheral nervous systems. By binding to these receptors, nicotine mimics the action of the neurotransmitter acetylcholine, leading to the release of various neurotransmitters and hormones. Central Nervous System Stimulation: When (+)-nicotine binds to nAChRs in the brain, it can increase the release of dopamine, a neurotransmitter associated with reward and pleasure. This effect contributes to the addictive properties of nicotine. Cardiovascular Effects: (+)-Nicotine can have various effects on the cardiovascular system, including increasing heart rate and blood pressure due to the stimulation of nAChRs on adrenergic neurons, which leads to the release of catecholamines (e.g., adrenaline). Metabolic Effects: Nicotine can increase metabolic rate and decrease appetite, which can lead to weight loss in some individuals. Insecticide: (+)-Nicotine has insecticidal properties and has been used historically as a pesticide. It acts by binding to nAChRs in insects, causing paralysis and death. Therapeutic Uses: (+)-Nicotine is used in nicotine replacement therapies (NRT), such as patches, gum, lozenges, and inhalers, to help smokers reduce withdrawal symptoms and quit smoking. It is also being investigated for its potential therapeutic effects in neurological disorders like Alzheimer’s disease and Parkinson’s disease. Toxicity: At high doses, (+)-nicotine can be toxic, leading to nausea, vomiting, dizziness, and in severe cases, respiratory failure and death due to its paralytic effects on the respiratory center. (+)-Nicotine, also known as nikotin or L-nicotine, belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring (+)-Nicotine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on (+)-Nicotine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+)-nicotine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+)-Nicotine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
DL-Carnitine
(±)-Carnitine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=406-76-8 (retrieved 2024-07-09) (CAS RN: 406-76-8). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
Anabasine
D010575 - Pesticides > D007306 - Insecticides The (S)-enantiomer of anabasine. D016573 - Agrochemicals CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 8 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053 KEIO_ID A068 Anabasine ((S)-Anabasine) is an alkaloid that found as a minor component in tobacco (Nicotiana). Anabasine is a botanical?pesticide?nicotine, acts as a full agonist of nicotinic acetylcholine receptors (nAChRs). Anabasine induces depolarization of TE671 cells endogenously expressing human fetal muscle-type nAChRs (EC50=0.7 μM)[1][2]. Anabasine ((S)-Anabasine) is an alkaloid that found as a minor component in tobacco (Nicotiana). Anabasine is a botanical?pesticide?nicotine, acts as a full agonist of nicotinic acetylcholine receptors (nAChRs). Anabasine induces depolarization of TE671 cells endogenously expressing human fetal muscle-type nAChRs (EC50=0.7 μM)[1][2].
1-Phenyl-1-pentanone
1-Phenyl-1-pentanone is found in green vegetables. 1-Phenyl-1-pentanone is found in celer Found in celery
Pregeijerene
Constituent of Ruta graveolens (rue) and Rubus rosifolius (Mauritius raspberry). Pregeijerene is found in herbs and spices, fruits, and anise. Pregeijerene is found in anise. Pregeijerene is a constituent of Ruta graveolens (rue) and Rubus rosifolius (Mauritius raspberry).
Hexylbenzene
Hexylbenzene belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
(3R,7R)-1,3,7-Octanetriol
(3R,7S)-1,3,7-Octanetriol is found in pomes. (3R,7S)-1,3,7-Octanetriol is a constituent of apples. Constituent of apples. (3R,7R)-1,3,7-Octanetriol is found in pomes.
1,3-Diisopropylbenzene
Cymene, or p-cymene, is a naturally occurring aromatic organic compound. It is classified as a hydrocarbon related to a monoterpene. Its structure consists of a benzene ring para-substituted with a methyl group and an isopropyl group. It is insoluble in water, but miscible with ethanol and ether. Cymene is a constituent of a number of essential oils, most commonly the oil of cumin and thyme. There are two less common geometric isomers. o-Cymene, in which the alkyl groups are ortho-substituted, and m-cymene, in which they are meta-substituted. p-Cymene is the only natural isomer. [Wikipedia]
(±)-2-Methyl-3-(4-methylphenyl)propanal
(±)-2-Methyl-3-(4-methylphenyl)propanal is a flavouring ingredient; commercial material FEMA 2748. Contains some ortho- and a trace of meta-isomer Flavouring ingredient; coml. material FEMA 2748contains some ortho- and a trace of meta-isomer
4'-Isopropylacetophenone
4-Isopropylacetophenone is a flavouring ingredien Flavouring ingredient
(S1)-Methoxy-3-heptanethiol
(S1)-Methoxy-3-heptanethiol is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
2-Methyl-4-phenylbutyraldehyde
(±)-2-Methyl-4-phenylbutanal is a flavouring ingredient. Flavouring ingredient
Dimethicone
Dimethicone, also known as ((CH3)3Si)2O or HMDSO, belongs to the class of organic compounds known as disiloxanes. These are organosilicon compounds with the general formula H[Si](R)(R)O[Si](H)(R)R (R= organyl, R-R= H or organyl). Dimethicone is found, on average, in the highest concentration within a few different foods, such as carobs, lettuces, and common salsifies. Dimethicone has also been detected, but not quantified, in several different foods, such as black walnuts, sweet bay, asparagus, ceylon cinnamons, and hyssops. This could make dimethicone a potential biomarker for the consumption of these foods. An organosiloxane consisting of two trimethylsilyl groups covalently bound to a central oxygen. It is used in foods as a defoaming agent. Dimethicone is found in many foods, some of which are american pokeweed, hyssop, tea, and sweet bay. D001697 - Biomedical and Dental Materials
3-Methyl-2-phenylbutanal
(±)-3-Methyl-2-phenylbutanal is a flavouring ingredient. It is used as a food additive .
4-(4-Methylphenyl)-2-butanone
4-(4-Methylphenyl)-2-butanone is a flavouring ingredien Flavouring ingredient
4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone
(±)-4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone is a flavouring ingredient for foods and chewing gum. It is used as a food additive
Trimethyl-2-propenylpyrazine
Trimethyl-2-propenylpyrazine is found in tea. Trimethyl-2-propenylpyrazine is a constituent of roasted green tea aroma. Constituent of roasted green tea aroma. Trimethyl-2-propenylpyrazine is found in tea.
(±)-2-Methyl-3-(2-methylphenyl)propanal
(±)-2-Methyl-3-(2-methylphenyl)propanal is a component of *FEMA 2748* together with m- and p-isomers. (±)-2-Methyl-3-(2-methylphenyl)propanal is a flavouring ingredient for baked goods, confectionery and nonalcoholic beverages. Component of *FEMA 2748* together with m- and p-isomers. Flavouring ingredient for baked goods, confectionery and nonalcoholic beverages
4-Isopropylphenylacetaldehyde
4-Isopropylphenylacetaldehyde is used in perfumery and food flavouring. It is used in perfumery and food flavouring
2-(1-Ethoxyethoxy)propanoic acid
2-(1-Ethoxyethoxy)propanoic acid belongs to the family of Carboxylic Acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
(S)-carnitinium
(S)-carnitinium is considered to be slightly soluble (in water) and acidic
1-Phenylpiperazine
D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs
N-Nitrosobis(2-hydroxypropyl)amine
D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens
3-(2-Hydroxy-1-methyl-2-nitrosohydrazino)-N-methyl-1-propanamine
2,4-Dimethylpropiophenone
2,4-dimethylpropiophenone is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2,4-dimethylpropiophenone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 2,4-dimethylpropiophenone can be found in tea, which makes 2,4-dimethylpropiophenone a potential biomarker for the consumption of this food product.
p-Ethylpropiophenone
P-ethylpropiophenone is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. P-ethylpropiophenone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). P-ethylpropiophenone can be found in tea, which makes P-ethylpropiophenone a potential biomarker for the consumption of this food product.
Nicotine
N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BA - Drugs used in nicotine dependence D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D005731 - Ganglionic Stimulants C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist > C73579 - Nicotinic Agonist D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials CONFIDENCE standard compound; EAWAG_UCHEM_ID 3008 D000077444 - Smoking Cessation Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
N-(2,4-Dimethylphenyl)-N-methylimidoformamide
CONFIDENCE standard compound; INTERNAL_ID 2019
1-PHENYLPIPERAZINE
D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs
N-(2,4-Dimethylphenyl)-N-methylformamidine
A member of the class of formamidines that is N-methylimidoformamide in which the hydrogen attached to the nitrogen atom has been replaced by a 2,4-dimethylphenyl group. It is a metabolite of the insecticide amitraz. CONFIDENCE standard compound; EAWAG_UCHEM_ID 331
2-(2-Butoxyethoxy)ethanol
CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 6 INTERNAL_ID 6; CONFIDENCE Reference Standard (Level 1)
9-Hydroxy-undec-2t-en-4,6-diin|9-Undecene-5,7-diyn-3-ol|undec-9t-ene-5,7-diyn-3-ol
2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid
2,6-Dideoxy-3-C-methl-arabino-hdexose-D-Pyranose-form|2,6-Dideoxy-3-C-methyl-ribo-hexose-D-form|2,6-Dideoxy-3-C-methyl-xylo-hexose,9CI-L-form|Mycarose|Olivomycose.
[H]C(C([H])=C([H])C([H])=C([H])C([H])([H])C([H])([H])[H])=C([H])C([H])=C([H])C([H])([H])C([H])([H])[H]
(E,E,E)-1,7-dimethylcyclodeca-1,4,7-triene|pregeijerene B
undec-10-ene-6,8-diyn-5-ol|Undecaen-(1)-diin-(3,5)-ol-(7)
11,12,13-Trinor-1(10),4,6-germacratriene|AgNO3 adduct-(1(10)E,4E,6Z)-11,12,13-Trinor-1(10),4,6-germacratriene
5-hydroxylysine
The lysine derivative that is 2,6-diamino-5-hydroxyhexanoic acid, a chiral alpha-amino acid. KEIO_ID H064
DL-5-Hydroxylysine
Acquisition and generation of the data is financially supported in part by CREST/JST.
Nicotine
An N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2. It has been isolated from Nicotiana tabacum. N - Nervous system > N07 - Other nervous system drugs > N07B - Drugs used in addictive disorders > N07BA - Drugs used in nicotine dependence D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D005731 - Ganglionic Stimulants C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist > C73579 - Nicotinic Agonist D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000077444 - Smoking Cessation Agents Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2264 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053
Valerophenone
An aromatic ketone that consists of benzene substituted by a pentanoyl group. CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 19
(S)-Nicotine
Nicotine, also known as (S)-3-(1-methylpyrrolidin-2-yl)pyridine or (-)-nicotine, is a member of the class of compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. Nicotine is soluble (in water) and a very strong basic compound (based on its pKa). Nicotine is a bitter tasting compound and can be found in a number of food items such as mexican oregano, shea tree, pepper (capsicum), and black salsify, which makes nicotine a potential biomarker for the consumption of these food products. Nicotine can be found primarily in blood, saliva, and urine, as well as throughout most human tissues. In humans, nicotine is involved in the nicotine action pathway. Moreover, nicotine is found to be associated with smoking. Nicotine is a drug which is used for the relief of nicotine withdrawal symptoms and as an aid to smoking cessation. Beyond addiction, both short and long-term nicotine exposure have not been established as dangerous to adults, except among certain vulnerable groups. At high-enough doses, nicotine is associated with poisonings and is potentially lethal. Nicotine as a tool for quitting smoking has a good safety history. There is inadequate research to show that nicotine itself is associated with cancer in humans. Nicotine in the form of nicotine replacement products is less of a cancer risk than smoking. Nicotine is linked to possible birth defects. During pregnancy, there are risks to the child later in life for type 2 diabetes, obesity, hypertension, neurobehavioral defects, respiratory dysfunction, and infertility. The use of electronic cigarettes, which are designed to be refilled with nicotine-containing e-liquid, has raised concerns over nicotine overdoses, especially with regard to the possibility of young children ingesting the liquids . Symptoms of overdose include nausea, abdominal pain, vomiting, diarrhea, diaphoresis, flushing, dizziness, disturbed hearing and vision, confusion, weakness, palpitations, altered respiration and hypotension. LD50= 24 mg/kg (orally in mice) (DrugBank).
Pyrimidine,5-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-
1H-Indene,2,3,3a,7a-tetrahydro-4-(1-methylethyl)-,cis-(9CI)
(1,2,3,4-TETRAHYDRO-[1,6]NAPHTHYRIDIN-8-YL)-METHYLAMINE
6,7,8,9-Tetrahydro-5H-cyclohepta[b]pyridin-3-amine
2-(TERT-BUTYL)-5-(PROPAN-2-YLIDENE)CYCLOPENTA-1,3-DIENE
1,2,3,4,5,6-hexamethylbicyclo[2.2.0]hexa-2,5-diene
(S)-(2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPIN-5-YL)AMINE
(R)-(2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPIN-5-YL)AMINE
2-[tris(trideuteriomethyl)azaniumyl]acetate,hydrochloride
Rivanicline
C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist > C73579 - Nicotinic Agonist
Pyrrolo[1,2-a]pyrazine, octahydro-, hydrochloride (1:1), (8aR)-
Pyrrolo[1,2-a]pyrazine, octahydro-, hydrochloride (1:1), (8aS)-
1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine,hydrochloride
3-5,6,7,8-TETRAHYDROQUINOLYLMETHYLAMINE HYDROCHLORIDE
Poly(dimethylsiloxane-co-diphenylsiloxane), trimethylsilyl terminated
NOC-7
D002317 - Cardiovascular Agents > D020030 - Nitric Oxide Donors
cis-5-Methyl-1H-hexahydropyrrolo[3,4-b]pyrrole Dihydrochloride
9-Methyl-2,3,4,5-tetrahydro-1hbenzo[e][1,4]diazepine
7-Methyl-2,3,4,5-tetrahydro-1hbenzo[e][1,4]diazepine
1H-Benzimidazole,2,3-dihydro-2-(1-methylethyl)-(9CI)
(3-Carboxy-2-(R)-hydroxy-propyl)-trimethyl-ammonium
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(2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium
4-Hydroxy-l-lysine
A hydroxy-L-lysine that is L-lysine carrying a hydroxy substituent at position 4.
(R)-3-(Piperidin-2-YL)pyridine
D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
2,2-(Hydroxynitrosohydrazono)bis-ethanimine
C4H12N5O2- (162.09909520000002)
[(2R)-3-carboxy-2-hydroxypropyl]-tris(trideuteriomethyl)azanium
(2S,3R)-Butan-1,2,3,4-tetraol 2,4-isopropylidene acetal
(±)-nicotine
An N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2.
N-Bis(2-hydroxypropyl)nitrosamine
D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens
(3S)-3-hydroxy-L-lysine
A L-lysine derivative that is L-lysine substituted at position 3 by a hydroxy group (the 3S-erythro-stereoisomer).
erythro-5-Hydroxy-L-lysine
A 5-hydroxylysine consisting of L-lysine having an (R)-hydroxy group at the 5-position.
(4R)-4-hydroxy-L-lysine
A 4-hydrox-L-lysine that is L-lysine substituted at position 4 by a hydroxy group (the 4R-threo-stereoisomer).
N(6)-hydroxy-L-lysine zwitterion
Zwitterionic form of N(6)-hydroxy-L-lysine having an anionic carboxy group and a cationic amino group; major species at pH 7.3.
(R)-nicotine
A 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has R-configuration.
4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohex-1-ene
1,2,4- triethenyl- Cyclohexane
{"Ingredient_id": "HBIN000661","Ingredient_name": "1,2,4- triethenyl- Cyclohexane","Alias": "NA","Ingredient_formula": "C12H18","Ingredient_Smile": "C=CC1CCC(C(C1)C=C)C=C","Ingredient_weight": "162.27 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "42566","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "96529","DrugBank_id": "NA"}
1-(2-Butoxyethoxy)ethanol
{"Ingredient_id": "HBIN000768","Ingredient_name": "1-(2-Butoxyethoxy)ethanol","Alias": "NA","Ingredient_formula": "C8H18O3","Ingredient_Smile": "CCCCOCCOC(C)O","Ingredient_weight": "162.23 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "34355","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "41088","DrugBank_id": "NA"}
2, 2-Dimethyl-3, 5-decadiyne
{"Ingredient_id": "HBIN003704","Ingredient_name": "2, 2-Dimethyl-3, 5-decadiyne","Alias": "NA","Ingredient_formula": "C12H18","Ingredient_Smile": "CCCCC#CC#CC(C)(C)C","Ingredient_weight": "162.27 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40606","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "41514","DrugBank_id": "NA"}
2,2-dimethylchroman
{"Ingredient_id": "HBIN003707","Ingredient_name": "2,2-dimethylchroman","Alias": "NA","Ingredient_formula": "C11H14O","Ingredient_Smile": "CC1(CCC2=CC=CC=C2O1)C","Ingredient_weight": "162.23 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40714","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "136936","DrugBank_id": "NA"}
3,5-dimethylbutylbenzene
{"Ingredient_id": "HBIN007664","Ingredient_name": "3,5-dimethylbutylbenzene","Alias": "NA","Ingredient_formula": "C12H18","Ingredient_Smile": "CCCCC1=CC(=CC(=C1)C)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "6328","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
4,8,8-Trimethylspiro[2.6]non-4,6-diene
{"Ingredient_id": "HBIN010131","Ingredient_name": "4,8,8-Trimethylspiro[2.6]non-4,6-diene","Alias": "NA","Ingredient_formula": "C12H18","Ingredient_Smile": "CC1=CC=CC(CC12CC2)(C)C","Ingredient_weight": "162.27 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "42047","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "86017619","DrugBank_id": "NA"}
6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene
{"Ingredient_id": "HBIN012083","Ingredient_name": "6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene","Alias": "NA","Ingredient_formula": "C12H18","Ingredient_Smile": "CC1=C(CC2=CCCCC2C1)C","Ingredient_weight": "162.27 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40835","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "570683","DrugBank_id": "NA"}
Bicyclo[2.2.2]octa-2,5-diene, 1,2,3,6-tetramethyl-
{"Ingredient_id": "HBIN018420","Ingredient_name": "Bicyclo[2.2.2]octa-2,5-diene, 1,2,3,6-tetramethyl-","Alias": "NA","Ingredient_formula": "C12H18","Ingredient_Smile": "CC1=CC2CCC1(C(=C2C)C)C","Ingredient_weight": "162.27 g/mol","OB_score": "45.9282608","CAS_id": "NA","SymMap_id": "SMIT12588","TCMID_id": "NA","TCMSP_id": "MOL011719","TCM_ID_id": "NA","PubChem_id": "590286","DrugBank_id": "NA"}