Exact Mass: 208.128335
Exact Mass Matches: 208.128335
Found 500 metabolites which its exact mass value is equals to given mass value 208.128335,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Pilocarpine
Pilocarpine is only found in individuals that have used or taken this drug. It is a slowly hydrolyzed muscarinic agonist with no nicotinic effects. Pilocarpine is used as a miotic and in the treatment of glaucoma. [PubChem]Pilocarpine is a cholinergic parasympathomimetic agent. It increase secretion by the exocrine glands, and produces contraction of the iris sphincter muscle and ciliary muscle (when given topically to the eyes) by mainly stimulating muscarinic receptors. S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EB - Parasympathomimetics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D008916 - Miotics N - Nervous system > N07 - Other nervous system drugs > N07A - Parasympathomimetics C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2265 Pilocarpine is a selective M3-type muscarinic acetylcholine receptor (M3 muscarinic receptor) agonist.
Aminocarb
CONFIDENCE standard compound; INTERNAL_ID 666; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3190; ORIGINAL_PRECURSOR_SCAN_NO 3188 CONFIDENCE standard compound; INTERNAL_ID 666; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3698; ORIGINAL_PRECURSOR_SCAN_NO 3696 CONFIDENCE standard compound; INTERNAL_ID 666; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3181; ORIGINAL_PRECURSOR_SCAN_NO 3177 CONFIDENCE standard compound; INTERNAL_ID 666; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3692; ORIGINAL_PRECURSOR_SCAN_NO 3690 CONFIDENCE standard compound; INTERNAL_ID 666; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3193; ORIGINAL_PRECURSOR_SCAN_NO 3192 CONFIDENCE standard compound; INTERNAL_ID 666; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3182; ORIGINAL_PRECURSOR_SCAN_NO 3180 CONFIDENCE standard compound; INTERNAL_ID 666; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3706; ORIGINAL_PRECURSOR_SCAN_NO 3704 CONFIDENCE standard compound; INTERNAL_ID 666; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3178; ORIGINAL_PRECURSOR_SCAN_NO 3176 CONFIDENCE standard compound; INTERNAL_ID 666; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3676; ORIGINAL_PRECURSOR_SCAN_NO 3673 CONFIDENCE standard compound; INTERNAL_ID 666; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3212; ORIGINAL_PRECURSOR_SCAN_NO 3210 CONFIDENCE standard compound; INTERNAL_ID 666; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3701; ORIGINAL_PRECURSOR_SCAN_NO 3699 CONFIDENCE standard compound; INTERNAL_ID 666; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3672; ORIGINAL_PRECURSOR_SCAN_NO 3670 C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
1,2-Diphenylcyclobutane
1,2-Diphenylcyclobutane is a styrene dimer. Present as an impurity in polystyrene food containers and other products - liberated on heatin Styrene dimer. Present as an impurity in polystyrene food containers and other products - liberated on heating
2,4-Diphenyl-1-butene
2,4-Diphenyl-1-butene is a styrene dimer. Present as an impurity in polystyrene food containers and other products - liberated on heatin
3-Hydroxy-beta-ionone
3-Hydroxy-beta-ionone (CAS: 116296-75-4), also known as apo-9-zeaxanthinone (CAS: 50281-38-4), belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3-Hydroxy-beta-ionone has been detected, but not quantified in, several different foods, such as green bell peppers, red bell peppers, pepper (C. annuum), Italian sweet red peppers, and orange bell peppers. This could make 3-hydroxy-beta-ionone a potential biomarker for the consumption of these foods. 3-Hydroxy-beta-ionone is found in pulses. 3-Hydroxy-beta-ionone is isolated from Phaseolus vulgaris (kidney bean). Apo-9-zeaxanthinone is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Apo-9-zeaxanthinone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Apo-9-zeaxanthinone can be found in a number of food items such as red bell pepper, yellow bell pepper, green bell pepper, and pepper (c. annuum), which makes apo-9-zeaxanthinone a potential biomarker for the consumption of these food products.
(3R,8E)-3-Hydroxy-5,8-megastigmadien-7-one
(3R,8E)-3-Hydroxy-5,8-megastigmadien-7-one is found in common grape. (3R,8E)-3-Hydroxy-5,8-megastigmadien-7-one is a constituent of cigar tobacco, isolated by gas liquid chromatography (GLC) [CCD]. Constituent of cigar tobacco, isol. by glc [CCD]. (3R,8E)-3-Hydroxy-5,8-megastigmadien-7-one is found in common grape. D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
(5R,6S)-5,6-Epoxy-7-megastigmen-9-one
(5R,6S)-5,6-Epoxy-7-megastigmen-9-one is found in garden tomato. (5R,6S)-5,6-Epoxy-7-megastigmen-9-one is a constituent of tomatoes and carrots
Theaspirone A
(6S,9S)-Theaspirone is found in fruits. (6S,9S)-Theaspirone is a constituent of quince fruit.
5,9:6,9-Diepoxy-3-megastigmene
5,9:6,9-Diepoxy-3-megastigmene is found in alcoholic beverages. 5,9:6,9-Diepoxy-3-megastigmene is a constituent of quince fruit (Cydonia oblonga) brandy and Riesling wine.
Eremopetasinorol
Eremopetasinorol is found in green vegetables. Eremopetasinorol is a constituent of Petasites japonicus (sweet coltsfoot)
5,9:6,9-Diepoxy-4-megastigmene
5,9:6,9-Diepoxy-4-megastigmene is found in alcoholic beverages. 5,9:6,9-Diepoxy-4-megastigmene is a constituent of quince fruit (Cydonia oblonga) brandy. Constituent of quince fruit (Cydonia oblonga) brandy. 5,9:6,9-Diepoxy-4-megastigmene is found in alcoholic beverages.
(5alpha,8beta,9beta)-5,9-Epoxy-3,6-megastigmadien-8-ol
(5alpha,8beta,9beta)-5,9-Epoxy-3,6-megastigmadien-8-ol is found in fruits. (5alpha,8beta,9beta)-5,9-Epoxy-3,6-megastigmadien-8-ol is a constituent of Passiflora edulis (passion fruit) Constituent of Passiflora edulis (passion fruit). (5alpha,8beta,9beta)-5,9-Epoxy-3,6-megastigmadien-8-ol is found in fruits.
(S,E)-Lyratol propanoate
(S,E)-Lyratol propanoate is a constituent of Artemisia vulgaris (mugwort) Constituent of Artemisia vulgaris (mugwort).
5S,6S-epoxy-15R-hydroxy-ETE
5S,6S-epoxy-15R-hydroxy-ETE is classified as a member of the Polyethylene glycols. Polyethylene glycols are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3). 5S,6S-epoxy-15R-hydroxy-ETE is considered to be soluble (in water) and relatively neutral
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol is found in fruits. 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol is from quince (Cydonia oblonga). From quince (Cydonia oblonga). 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol is found in quince and fruits.
Acetal R
(±)-Acetal R is a flavouring ingredient with a green pepper taste; useful in vegetable as fruit flavours. It is used as a food additive
Carvyl propionate
Carvyl propionate is a flavouring ingredient with a sweet, fruity, minty taste. Flavouring ingredient with a sweet, fruity, minty taste
2,3,5,6,8,8a-Hexahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one
2,3,5,6,8,8a-Hexahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one is found in alcoholic beverages. 2,3,5,6,8,8a-Hexahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one is a constituent of purple passion fruit, Riesling wine, grapes and grape leaf, quince, dried kukoshi berries (Lycium chinense) and sweet osmanthus (Osmanthus fragrans) flowers. Constituent of purple passion fruit, Riesling wine, grapes and grape leaf, quince, dried kukoshi berries (Lycium chinense) and sweet osmanthus (Osmanthus fragrans) flowers. 2,3,5,6,8,8a-Hexahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one is found in alcoholic beverages and fruits.
Descarbonyl-lacosamide
Descarbonyl-lacosamide is a metabolite of lacosamide. Lacosamide (formerly known as erlosamide) is a medication developed by UCB for the adjunctive treatment of partial-onset seizures and diabetic neuropathic pain marketed under the trade name Vimpat. The U.S. Food and Drug Administration accepted UCBs New Drug Application for lacosamide as of November 29, 2007, beginning the approval process for the drug. (Wikipedia)
Dibenzo[a,c]cyclooctene, 5,6,7,8-tetrahydro-
4,5-Dihydro-8,9-dehydrotheaspirone
4,5-dihydro-8,9-dehydrotheaspirone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 4,5-dihydro-8,9-dehydrotheaspirone can be found in sunflower, which makes 4,5-dihydro-8,9-dehydrotheaspirone a potential biomarker for the consumption of this food product.
3-Oxo-alpha-ionol
3-oxo-alpha-ionol is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 3-oxo-alpha-ionol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3-oxo-alpha-ionol is a spice tasting compound found in common grape, which makes 3-oxo-alpha-ionol a potential biomarker for the consumption of this food product. 3-oxo-alpha-ionol may be a unique S.cerevisiae (yeast) metabolite.
5-Megastigmen-7-yne-3,9-diol
5-megastigmen-7-yne-3,9-diol is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R) (R,R=alkyl, aryl). 5-megastigmen-7-yne-3,9-diol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-megastigmen-7-yne-3,9-diol can be found in common grape, which makes 5-megastigmen-7-yne-3,9-diol a potential biomarker for the consumption of this food product.
trans-(+-)-2-Methyl-5-(2-methyl-5-isopropyltetrahydro-2-furyl)furan
cis-(+-)-2-Methyl-5-(2-methyl-5-isopropyltetrahydro-2-furyl)furan
2,5,5,8a-tetramethyl-3,4,4a,5-tetrahydro-2H,8aH-chromen-8-one
(E,E)-1,6,8-Hexadecatriene-10,12,14-triyne|1,6,8-Hexadecatriene-10,12,14-triyne|1,6E,8E-hexadecatrien-10,12,14-triine|hexadeca-1,6t,8t-triene-10,12,14-triyne|Hexadeca-8,10,15-trien-2,4,6-triin
2-Cyclohexen-1-one, 4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-
1,2-Dihydro-(2R*,5R*)-form-2,3,4,5-Tetrahydro-2,5-dimethyl-5-(1-methylethenyl)-2,2-bifuran,
2,2,6,7-Tetramethyl-10-oxatricyclo[4.3.0.1(1,7)]decan-5-one
4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
(E)-1-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one|3-hydroxy-pi-damascone|4-hydroxy-beta-damascone
(+/-)-3-hydroxy-7,8-dehydro-beta-ionol|(4R)-4-(4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl)-3-butyn-2-ol|3-Hydroxy-7,8-Dehydro-beta-ionol|3-hydroxy-7,8-didehydro-beta-ionol|4-(3-hydroxybutyn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol|5-Megastigmen-7-yne-3,9-diol|megastigm-5-en-7-yne-3,9-diol
2,3-dihydro-2,3,5-trimethyl-6-(1-methyl-1-butenyl)-4H-pyran-4-one
3-(5-propyl-pyrimidin-2-yl)-propionic acid methyl ester
(+-)-tricycloekasantalic acid methyl ester|(+-)-Tricycloekasantalsaeure-methylester|3-(2,3-dimethyl-2,6-cyclo-norbornan-3-yl)-propionic acid methyl ester|3-(2,3-Dimethyl-2,6-cyclo-norbornan-3-yl)-propionsaeure-methylester|Tricycloekasantalsaeure-methylester
(4aS,5S,8R)-5,6,7,8-tetrahydro-3,8-dihydroxy-4a,5-dimethylnaphthalen-2(4aH)-one
2,3,4,5-Tetrahydro-5-isopropyl-2,5-dimethyl-2,2-bifuran
Pilocarpine
S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01EB - Parasympathomimetics D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D008916 - Miotics N - Nervous system > N07 - Other nervous system drugs > N07A - Parasympathomimetics C78272 - Agent Affecting Nervous System > C47796 - Cholinergic Agonist Annotation level-1 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.053 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.052 Pilocarpine is a selective M3-type muscarinic acetylcholine receptor (M3 muscarinic receptor) agonist.
C13H20O2_1H-Indene-3-carboxylic acid, 3a,4,5,6,7,7a-hexahydro-3a,7,7-trimethyl
AMINOCARB
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
1-Cyclohexene-1-acrylic acid, 2,6,6-trimethyl-3-oxo-
(Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid
(5alpha,8beta,9beta)-5,9-Epoxy-3,6-megastigmadien-8-ol
(5R,6S)-5,6-Epoxy-7-megastigmen-9-one
1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-indene-1,2-diol
Amyl salicylate
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
Trefol
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
3-Hydroxy-b-damascone
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
7-(Dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
1-Methyl-1H-pyrazole-5-boronicacidpinacolester
C10H17BN2O2 (208.13830120000003)
N-(2-trimethoxysilylethyl)ethane-1,2-diamine
C7H20N2O3Si (208.12431300000003)
3-CYCLOHEXYL-2-HYDROXY-4,4-DIMETHYLCYCLOPENT-2-ENONE
Benzoic acid, 3-amino-4-(ethylamino)-, ethyl ester (9CI)
Carbamic acid, (3-methyl-4-pyridinyl)-, 1,1-dimethylethyl ester (9CI)
4,4,5,5-Tetramethyl-2-(5-methylfuran-2-yl)-1,3,2-dioxaborolane
C11H17BO3 (208.12706820000002)
(4-(ISOPENTYLOXY)PHENYL)BORONIC ACID
C11H17BO3 (208.12706820000002)
3-tert-butoxymethylphenylboronic acid
C11H17BO3 (208.12706820000002)
2-(6-Amino-pyridin-3-yl)-2-methyl-propionic acid ethyl ester
2-Isobutoxy-5-methylphenylboronic acid
C11H17BO3 (208.12706820000002)
(4-ISOPROPOXY-3,5-DIMETHYLPHENYL)BORONIC ACID
C11H17BO3 (208.12706820000002)
ETHYL-2-METHYL-4-ISOPROPYL-5-PYRIMIDINE CARBOXYLATE
Ethyl 3-(bicyclo[2.2.1]hept-5-en-2-yl)-3-oxopropanoate
2-(3-Methoxy-phenyl)-2-Methyl-propionic acid Methyl ester
(R)-1-(1-(4-FLUOROPHENYL)ETHYL)PIPERAZINE
C12H17FN2 (208.13756940000002)
2-BUTOXY-5-METHYLPHENYLBORONIC ACID
C11H17BO3 (208.12706820000002)
4-Butoxy-2-methylphenylboronic acid
C11H17BO3 (208.12706820000002)
3,5-DIMETHYL-4-PROPOXYPHENYLBORONIC ACID
C11H17BO3 (208.12706820000002)
1-Methylpyrazole-4-boronic acid pinacol ester
C10H17BN2O2 (208.13830120000003)
4,4,5,5-Tetramethyl-2-(2-methylfuran-3-yl)-1,3,2-dioxaborolane
C11H17BO3 (208.12706820000002)
(2S,5R)-N-BOC-5-METHYLPYRROLIDINE-2-CARBOXYLICACID
3-Amino-6-(2,6-dimethylmorpholin-4-yl)pyridazine
C10H16N4O (208.13240459999997)
tert-Butyl 4-cyano-5,6-dihydropyridine-1(2H)-carboxylate
2-(4-(2-hydroxyethyl)phenyl)-2-methylpropanoic acid
(S)-3-(4-HYDROXY-2,6-DIMETHYL-PHENYL)-2-METHYL-PROPIONICACID
(3-BUTOXY-5-METHYLPHENYL)BORONIC ACID
C11H17BO3 (208.12706820000002)
(3-ISOBUTOXY-5-METHYLPHENYL)BORONIC ACID
C11H17BO3 (208.12706820000002)
1-METHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-IMIDAZOLE
C10H17BN2O2 (208.13830120000003)
1-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
C10H17BN2O2 (208.13830120000003)
1H-Imidazole-4-carboxylicacid,1-cyclopropyl-2,5-dimethyl-,ethylester(9CI)
N-(5-HYDROXYMETHYL-PYRIDIN-2-YL)-2,2-DIMETHYL-PROPIONAMIDE
N-[4-(hydroxymethyl)pyridin-3-yl]-2,2-dimethylpropanamide
N-[4-(hydroxymethyl)pyridin-2-yl]-2,2-dimethylpropanamide
3-FURAN-2-YL-4-PHENYL-BUTYRIC ACID
C12H17FN2 (208.13756940000002)
6-[(2-amino-2-methyl-propyl)amino]pyridine-3-carboxamide
C10H16N4O (208.13240459999997)
N-(4-METHOXY-PYRIDIN-2-YL)-2,2-DIMETHYL-PROPIONAMIDE
N-(2-METHOXY-PYRIDIN-4-YL)-2,2-DIMETHYL-PROPIONAMIDE
N-(5-METHOXY-PYRIDIN-2-YL)-2,2-DIMETHYL-PROPIONAMIDE
1-(2-fluorobenzyl)piperidin-3-amine(SALTDATA: 2HCl)
C12H17FN2 (208.13756940000002)
2-(4-fluorophenyl)-2-pyrrolidin-1-ylethanamine
C12H17FN2 (208.13756940000002)
Propanoic acid, 2-(4-ethylphenoxy)-, hydrazide (9CI)
N-methyl-1-(2-morpholin-4-ylpyrimidin-5-yl)methanamine
C10H16N4O (208.13240459999997)
(2S-CIS)-3-(ACETYLOXY)-2,3-DIHYDRO-2-(4-METHOXY-PHENYL)-1,5-BENZOTHIAZEPIN-4(5H)-ONE
Tricyclo[4.4.0.03,8]decan-2-one, 8-ethoxy-1-methyl- (9CI)
m-ACETOTOLUIDIDE, alpha-(DIMETHYLAMINO)-4-HYDROXY-
5-Fluoro-2-(3-methyl-1-piperidinyl)aniline
C12H17FN2 (208.13756940000002)
Benzoic acid, 3-amino-4-(dimethylamino)-, ethyl ester (9CI)
3-ethyl-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
1-METHYL-1H-IMIDAZOLE-5-BORONIC ACID PINACOL ESTER
C10H17BN2O2 (208.13830120000003)
1-[2-(4-Fluorophenyl)ethyl]piperazine
C12H17FN2 (208.13756940000002)
2-(2-fluorophenyl)-2-pyrrolidin-1-ylethanamine
C12H17FN2 (208.13756940000002)
3-Methyl-1H-pyrazole-4-boronic acid pinacol ester
C10H17BN2O2 (208.13830120000003)
(4-(TERT-BUTOXYMETHYL)PHENYL)BORONIC ACID
C11H17BO3 (208.12706820000002)
Theaspirone
Theaspirone a is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Theaspirone a is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Theaspirone a can be found in tea, which makes theaspirone a a potential biomarker for the consumption of this food product.
1,4,5,6,7,7a-Hexahydro-1-hydroxy-1,4,4,7a-tetramethyl-2H-inden-2-one
(S)-(6-((tetrahydrofuran-3-yloxy)methyl)pyridin-2-yl)methanamine
1-(2-MORPHOLIN-4-YL-ETHYL)-1H-PYRROLE-2-CARBALDEHYDE
6-amino-5-(piperidin-1-ylmethyl)-1H-pyrimidin-2-one
C10H16N4O (208.13240459999997)
2-(tert-Butoxymethyl)phenylboronic acid
C11H17BO3 (208.12706820000002)
7,8-Dimethoxy-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
5-tert-Butyl-2-Methoxybenzeneboronic acid
C11H17BO3 (208.12706820000002)
4,6-Dimethyl-5-morpholin-4-ylpyrimidin-2-amine
C10H16N4O (208.13240459999997)
3-Pyridinecarboxylicacid,2-[(3-methylbutyl)amino]-(9CI)
beta-ionone epoxide
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids (5r,6s)-5,6-epoxy-7-megastigmen-9-one, also known as 5,6-epoxy-beta-ionone, is a member of the class of compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms (5r,6s)-5,6-epoxy-7-megastigmen-9-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (5r,6s)-5,6-epoxy-7-megastigmen-9-one can be found in garden tomato and root vegetables, which makes (5r,6s)-5,6-epoxy-7-megastigmen-9-one a potential biomarker for the consumption of these food products.
2(3H)-Furanone, 3-ethyldihydro-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, (3S-cis)-
4-(3-Hydroxybutyn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol
(+)-Isopilocarpine
D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D018679 - Cholinergic Agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D008916 - Miotics
1-(2,4,4-Trimethyl-2-cyclohexen-1-yl)-1,3-butanedione
(1R,4R)-1-(3-Oxo-1-butenyl)-2,6,6-trimethyl-4-hydroxy-2-cyclohexene
4-(3-Hydroxy-1-butynyl)-3,5,5-trimethyl-2-cyclohexen-1-ol
4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid
1-Carboxylato-2-phenyl-N,N,N-trimethylethan-1-aminium
(1E,2E,4E,7E)-1-[(oxidoamino)hydrazinylidene]undeca-2,4,7-triene
[(E)-2-(2,6,6-trimethyl-1-cyclohexenyl)ethenyl] acetate
4-Isopropyl-3-methyleneoctahydro-2H-cyclohepta[b]furan-2-one
1-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
1,3,7,7-Tetramethyl-2-oxabicyclo[4.4.0]-5-decen-9-one
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol
beta-ionone 5,6-epoxide
An apo carotenoid monoterpenoid that is beta-ionone substituted by an epoxy group across positions 5 and 6.
(4e)-4-[(3s)-3-hydroxybutylidene]-3,5,5-trimethylcyclohex-2-en-1-one
3-[(1e)-3-hydroxybut-1-en-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
(4z)-4-(3-hydroxybutylidene)-3,5,5-trimethylcyclohex-2-en-1-one
2-(3-hydroxybut-1-en-1-yl)-2,6,6-trimethylcyclohex-3-en-1-one
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl prop-2-enoate
3-[(1e,3r)-3-hydroxybut-1-en-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
(3e)-4-[(1r,4s)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one
(3as,4r,7s)-3a-hydroxy-7-isopropyl-4-methyl-4,5,6,7-tetrahydro-3h-inden-2-one
11,12,13-trinor-7-calamenone
{"Ingredient_id": "HBIN000249","Ingredient_name": "11,12,13-trinor-7-calamenone","Alias": "NA","Ingredient_formula": "C13H20O2","Ingredient_Smile": "CC1(CCC2C13CC(CC3O)C(=O)C2)C","Ingredient_weight": "208.3 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "9417","PubChem_id": "101418274","DrugBank_id": "NA"}
1,6,8-hexadecatriene-10,12,14-triyne
{"Ingredient_id": "HBIN001776","Ingredient_name": "1,6,8-hexadecatriene-10,12,14-triyne","Alias": "NA","Ingredient_formula": "C16H16","Ingredient_Smile": "CC#CC#CC#CC=CC=CCCCC=C","Ingredient_weight": "208.3","OB_score": "NA","CAS_id": "3513-88-0","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "9495","PubChem_id": "13964097","DrugBank_id": "NA"}
3-hydroxy-β-ionone
{"Ingredient_id": "HBIN008699","Ingredient_name": "3-hydroxy-\u03b2-ionone","Alias": "NA","Ingredient_formula": "C13H20O2","Ingredient_Smile": "CC1=C(C(CC(C1)O)(C)C)C=CC(=O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT15863","TCMID_id": "10232","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(3r,6r,7 e)-3-hydroxy-4,7-megastigmadien-9-one
{"Ingredient_id": "HBIN009558","Ingredient_name": "(3r,6r,7 e)-3-hydroxy-4,7-megastigmadien-9-one","Alias": "NA","Ingredient_formula": "C13H20O2","Ingredient_Smile": "CC1=CC(CC(C1C=CC(=O)C)(C)C)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10365","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(4S, R′)-4-hydroxy-4-(3′-hydroxy-1′-butenyl)-3, 5, 5-trimethyl-2-cyclohexen-1-one-3′-O-β-D-glucopyranoside
{"Ingredient_id": "HBIN010914","Ingredient_name": "(4S, R\u2032)-4-hydroxy-4-(3\u2032-hydroxy-1\u2032-butenyl)-3, 5, 5-trimethyl-2-cyclohexen-1-one-3\u2032-O-\u03b2-D-glucopyranoside","Alias": "NA","Ingredient_formula": "C13H20O2","Ingredient_Smile": "CC1=CC(=O)CC(C1C=CC(C)O)(C)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "42782","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(6 e,9s)-9-hydroxy-4,6-megastigmadien-3-one
{"Ingredient_id": "HBIN012328","Ingredient_name": "(6 e,9s)-9-hydroxy-4,6-megastigmadien-3-one","Alias": "NA","Ingredient_formula": "C13H20O2","Ingredient_Smile": "CC1=CC(=O)CC(C1=CCC(C)O)(C)C","Ingredient_weight": "208.3 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10366","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "73354989","DrugBank_id": "NA"}
(6R, 7E)-9-hydroxy-4, 7-me-gastigmadien-3- one
{"Ingredient_id": "HBIN012776","Ingredient_name": "(6R, 7E)-9-hydroxy-4, 7-me-gastigmadien-3- one","Alias": "(6R,7E)-9-hydroxy-4,7-megastigmadien-3-one","Ingredient_formula": "C13H20O2","Ingredient_Smile": "CC1=CC(=O)CC(C1C=CC(C)O)(C)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "42846;42841","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(6r,7 e,9r)-9-hydroxy-4,7-megastigmadien-3-one
{"Ingredient_id": "HBIN012778","Ingredient_name": "(6r,7 e,9r)-9-hydroxy-4,7-megastigmadien-3-one","Alias": "NA","Ingredient_formula": "C13H20O2","Ingredient_Smile": "CC1=CC(=O)CC(C1C=CC(C)O)(C)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10368","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(6z,9s)-9-hydroxy-4,6-megastigmadien-3-one
{"Ingredient_id": "HBIN012839","Ingredient_name": "(6z,9s)-9-hydroxy-4,6-megastigmadien-3-one","Alias": "NA","Ingredient_formula": "C13H20O2","Ingredient_Smile": "CC1=CC(=O)CC(C1=CCC(C)O)(C)C","Ingredient_weight": "208.3 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10367","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "101338768","DrugBank_id": "NA"}
(7 e,9 ξ)-9-hydroxy-5,7-megastigmadien-4-one
{"Ingredient_id": "HBIN013166","Ingredient_name": "(7 e,9 \u03be)-9-hydroxy-5,7-megastigmadien-4-one","Alias": "NA","Ingredient_formula": "C13H20O2","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10369","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
β-ionone epoxide
{"Ingredient_id": "HBIN018165","Ingredient_name": "\u03b2-ionone epoxide","Alias": "NA","Ingredient_formula": "C13H20O2","Ingredient_Smile": "CC(=O)C=CC12C(CCCC1(O2)C)(C)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "36858","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
4-methyl-7-methylidene-octahydro-1h-naphthalene-1-carboxylic acid
(2r,6s)-2,4,4-trimethyl-6-[(1z)-3-oxobut-1-en-1-yl]cyclohexan-1-one
(2r)-2-[(1e,3r)-3-hydroxybut-1-en-1-yl]-2,6,6-trimethylcyclohex-3-en-1-one
(2e)-1-[(3s)-3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-2-en-1-one
(2s,6r)-2,4,4-trimethyl-6-[(1e)-3-oxobut-1-en-1-yl]cyclohexan-1-one
(4r)-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
4-(3-hydroxybut-1-en-1-yl)-3,5,5-trimethylcyclohex-2-en-1-one
3-(3-hydroxybut-1-en-1-yl)-2,4,4-trimethylcyclohex-2-en-1-one
1-[(3ar,4r,5s,7ar)-5-hydroxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]ethanone
4-[(1r,4s)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one
(4s,5s)-3,3,5-trimethyl-4-[(1e)-3-oxobut-1-en-1-yl]cyclohexan-1-one
(1s,9s)-2,2,9-trimethyl-8,12-dioxatricyclo[7.2.1.0¹,⁶]dodec-5-ene
(4r)-4-[(1e,3s)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
2,4,4-trimethyl-6-(3-oxobut-1-en-1-yl)cyclohexan-1-one
(4z)-4-[(3s)-3-hydroxybutylidene]-3,5,5-trimethylcyclohex-2-en-1-one
(3e)-4-[(1r,4r)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one
(1s)-4-[(3s)-3-hydroxybut-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
2-[(2r,5r)-5-isopropyl-2-methyloxolan-2-yl]-5-methylfuran
(3e)-4-[(3s)-3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one
(2z)-1-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-2-en-1-one
(4r)-4-[(1e,3r)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
(2r,3r,4r)-2,3,4-trimethyl-3-[(1e)-3-oxobut-1-en-1-yl]cyclohexan-1-one
(2s,4e,6e,8r,10e)-trideca-4,6,10,12-tetraene-2,8-diol
4-ethenyl-2,5-dimethylhexa-2,5-dien-1-yl propanoate
(2e)-1-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-2-en-1-one
1-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one
4-(3-hydroxybutylidene)-3,5,5-trimethylcyclohex-2-en-1-one
2-(dimethylamino)-6-hydroxy-7,9-dimethyl-8h-purin-8-yl
4-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
(1r,4r,4as,8ar)-4-methyl-7-methylidene-octahydro-1h-naphthalene-1-carboxylic acid
2-[(2r,5s)-5-isopropyl-2-methyloxolan-2-yl]-5-methylfuran
6-methoxy-7,9-dimethyl-2-(methylimino)-3h-purin-7-ium
[C9H14N5O]+ (208.11982940000001)