Exact Mass: 166.0868
Exact Mass Matches: 166.0868
Found 500 metabolites which its exact mass value is equals to given mass value 166.0868,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Fucitol
L-fucitol is the L-enantiomer of fucitol. It is found in nutmeg. It has a role as a plant metabolite and an antibacterial agent. It is an enantiomer of a D-fucitol. L-Fucitol is a natural product found in Carum carvi with data available. The L-enantiomer of fucitol. It is found in nutmeg. L-Fucitol (1-Deoxy-D-galactitol) is a sugar alcohol isolated from Nutmeg[1]. L-Fucitol (1-Deoxy-D-galactitol) is a sugar alcohol isolated from Nutmeg[1].
Epinepetalactone
Cis-trans-nepetalactone is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aR-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It is an aphid sex pheromone and cat attractant, and exhibits antibacterial, antifungal, and analgesic properties. It has a role as a pheromone, a plant metabolite, an insect attractant, an analgesic, an insect repellent, an antibacterial agent and an antifungal agent. It is an iridoid monoterpenoid and a cyclopentapyran. Nepetalactone cis-trans-form is a natural product found in Nepeta cataria, Nepeta tuberosa, and Nepeta racemosa with data available. (5S,8S,9R)-Nepetalactone is found in herbs and spices. (5S,8S,9R)-Nepetalactone is a constituent of catnip from the catmint plant Nepeta cataria Constituent of catnip from the catmint plant Nepeta cataria. (5S,8S,9R)-Nepetalactone is found in tea and herbs and spices. 4aα,7α,7aα-Nepetalactone exhibits antibacterial activity, and inhibits Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Salmonella typhi and Enterococcus faecalis.
Perillic acid
Perillic acid, also known as perillate, belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Perillic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Perillic acid is an intermediate in the Limonene and pinene degradation pathway. (KEGG); Its measurement in urine is used to monitor cancer patients receiving oral Limonene (a farnesyl transferase inhibitor that has shown antitumor properties)(PubMed ID 8723738 ). Perillic acid is found in cardamom. C471 - Enzyme Inhibitor > C2020 - Farnesyl Transferase Inhibitor
Cyromazine
Ectoparasiticide. Insect growth regulator. Specific activity against dipterous larvae. Cyromazine is a fda approved for use in livestoc CONFIDENCE standard compound; INTERNAL_ID 8456 CONFIDENCE standard compound; INTERNAL_ID 3021 CONFIDENCE standard compound; INTERNAL_ID 2625 D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals Cyromazine, the cyclopropyl derivative of melamine, is an insect growth regulator used as an insecticide and acaricide that acts by affecting the nervous system in the larval stages of certain insects.
Fluorene
Fluorene, also known as diphenylenemethane or 9h-fluorene, is a member of the class of compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Fluorene is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Fluorene can be found in corn, which makes fluorene a potential biomarker for the consumption of this food product. Fluorene is formally rated as an unfounded non-carcinogenic (IARC 3) potentially toxic compound. Fluorene , or 9H-fluorene, is a polycyclic aromatic hydrocarbon. It forms white crystals that exhibit a characteristic, aromatic odor similar to that of naphthalene. It is combustible. It has a violet fluorescence, hence its name. For commercial purposes it is obtained from coal tar. It is insoluble in water and soluble in many organic solvents . PAHs are carcinogens and have been associated with the increased risk of skin, respiratory tract, bladder, stomach, and kidney cancers. They may also cause reproductive effects and depress the immune system (L10) (T3DB). D009676 - Noxae > D002273 - Carcinogens
dolichodial
A dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 3-oxo-prop-1-en-2yl group at position 5. It has been found to occur in pheromones of insects such as aphids.
(1xi,4xi,6xi)-Carvone oxide
(1xi,4xi,6xi)-Carvone oxide is found in herbs and spices. (1xi,4xi,6xi)-Carvone oxide is isolated from spearmint oil. Isolated from spearmint oil. (1xi,4xi,6xi)-Carvone oxide is found in herbs and spices.
(+)-Rotundifolone
(+)-rotundifolone, also known as lippione, 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 (+)-rotundifolone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (+)-rotundifolone can be found in spearmint, which makes (+)-rotundifolone a potential biomarker for the consumption of this food product.
Myrtenic acid
A monoterpenoid that is 6,6-dimethylbicyclo[3.1.1]hept-2-ene substituted by a carboxy group at position 2.
Cyclopenta(c)pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-, (4aR,7S,7aS)-
(-)-perillic acid
relative retention time with respect to 9-anthracene Carboxylic Acid is 1.044 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.043 relative retention time with respect to 9-anthracene Carboxylic Acid is 1.040
Perilla ketone
Perilla ketone is a natural product found in Perilla frutescens var. crispa, Perilla frutescens, and other organisms with data available. Isolated from the essential oil of Perilla frutescens (perilla). Perilla ketone is found in fats and oils and herbs and spices. Perilla ketone is found in fats and oils. Perilla ketone is isolated from the essential oil of Perilla frutescens (perilla). Perilla ketone is a naturally occurring xenobiotic compound. Perilla ketone is activated by pulmonary P450 cytochrome enzymes in the lung, resulting in severe pulmonary damage and development of diffuse pulmonary edema[1]. Perilla ketone is a naturally occurring xenobiotic compound. Perilla ketone is activated by pulmonary P450 cytochrome enzymes in the lung, resulting in severe pulmonary damage and development of diffuse pulmonary edema[1].
Rotundifolone
Rotundifolone is found in cornmint. Rotundifolone is a constituent of Mentha rotundifolia and other Mentha species Rotundifolone is a flavouring ingredient. Constituent of Mentha rotundifolia and other Mentha subspecies Flavouring ingredient. Rotundifolone is found in cornmint, spearmint, and herbs and spices.
(3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne
(3e,5z)-1,3,5-tridecatriene-7,9,11-triyne is a member of the class of compounds known as enynes. Enynes are hydrocarbons containing an alkene and an alkyne group. Within the cell, (3e,5z)-1,3,5-tridecatriene-7,9,11-triyne is primarily located in the membrane (predicted from logP). (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne is isolated from Artemisia vulgaris (mugwort).
Wine lactone
2-(2-Hydroxy-4-methyl-3-cyclohexenyl)propionic acid gamma-lactone is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") Constituent of wine
4-Ethyl-1,2-dimethoxybenzene
4-Ethyl-1,2-dimethoxybenzene is found in coffee and coffee products. 4-Ethyl-1,2-dimethoxybenzene is a constituent of tea and coffee aroma. Constituent of tea and coffee aroma. 4-Ethyl-1,2-dimethoxybenzene is found in tea and coffee and coffee products.
1,3,11-Tridecatriene-5,7,9-triyne
1,3,11-Tridecatriene-5,7,9-triyne is found in burdock. 1,3,11-Tridecatriene-5,7,9-triyne is a constituent of Carthamus tinctorius (safflower) Constituent of Carthamus tinctorius (safflower). 1,3,11-Tridecatriene-5,7,9-triyne is found in burdock, fats and oils, and herbs and spices.
3-Hydroxy-p-mentha-1,8-dien-7-al
3-Hydroxy-p-mentha-1,8-dien-7-al is found in fats and oils. 3-Hydroxy-p-mentha-1,8-dien-7-al is a constituent of Perilla frutescens (perilla). Constituent of Perilla frutescens (perilla). 3-Hydroxy-p-mentha-1,8-dien-7-al is found in fats and oils and herbs and spices.
Marmelolactone A
Contributes to the flavour of ripe quince fruit (Cydonia oblonga). Marmelolactone A is found in quince and fruits. Marmelolactone B is found in fruits. Marmelolactone B is from quince (Cydonia oblonga
1-Deoxy-D-glucitol
1-Deoxy-D-glucitol is found in herbs and spices. 1-Deoxy-D-glucitol is a constituent of the fruit of Foeniculum vulgare (fennel). Constituent of the fruit of Foeniculum vulgare (fennel). 1-Deoxy-D-glucitol is found in herbs and spices.
5-Hydroxy-p-mentha-6,8-dien-2-one
5-Hydroxy-p-mentha-6,8-dien-2-one is found in herbs and spices. 5-Hydroxy-p-mentha-6,8-dien-2-one is isolated from spearmint oil. Isolated from spearmint oil. 5-Hydroxy-p-mentha-6,8-dien-2-one is found in herbs and spices.
3-(4-Methyl-3-pentenyl)thiophene
3-(4-Methyl-3-pentenyl)thiophene is found in alcoholic beverages. 3-(4-Methyl-3-pentenyl)thiophene is a constituent of hops. Constituent of hops. 3-(4-Methyl-3-pentenyl)thiophene is found in alcoholic beverages.
alpha-Teresantalic acid
alpha-Teresantalic acid is a flavouring ingredient. It is isolated from Santalum album (sandalwood Flavouring ingredient. Isolated from Santalum album (sandalwood)
2,4,7-Decatrienoic acid
2,4,7-Decatrienoic acid is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]"). It is used as a food additive
1,2:3,4-Diepoxy-p-menth-8-ene
1,2:3,4-Diepoxy-p-menth-8-ene is found in herbs and spices. 1,2:3,4-Diepoxy-p-menth-8-ene is a constituent of parsley leaves (Petroselinum crispum). Constituent of parsley leaves (Petroselinum crispum). 1,2:3,4-Diepoxy-p-menth-8-ene is found in herbs and spices and parsley.
Isomintlactone
Mintlactone is found in herbs and spices. Mintlactone is a constituent of oil of peppermint. Mintlactone is a flavouring ingredient Present in peppermint oil. Flavour component. Isomintlactone is found in peppermint and herbs and spices.
2-Hydroxy-p-mentha-1,8-dien-6-one
2-Hydroxy-p-mentha-1,8-dien-6-one is found in herbs and spices. 2-Hydroxy-p-mentha-1,8-dien-6-one is isolated from spearmint oil. Isolated from spearmint oil. 2-Hydroxy-p-mentha-1,8-dien-6-one is found in herbs and spices.
Karahana lactone
Karahana lactone is found in alcoholic beverages. Karahana lactone is a constituent of hops. Constituent of hops. Karahana lactone is found in alcoholic beverages.
2-Methoxy-4-propylphenol
2-Methoxy-4-propylphenol is a flavouring ingredien Flavouring ingredient
6-Pentyl-2H-pyran-2-one
6-Pentyl-2H-pyran-2-one is found in animal foods. 6-Pentyl-2H-pyran-2-one is present in peach (Prunus persica) and heated beef. Comly. available flavour/aroma modifier; FDA approved flavouring. Shows antibacterial and antifugal propertie Present in peach (Prunus persica) and heated beef. Comly. available flavour/aroma modifier; FDA approved flavouring. Shows antibacterial and antifugal props. 6-Pentyl-2H-pyran-2-one is found in animal foods and fruits.
2-tert-Butyl-1,4-benzenediol
2-tert-Butyl-1,4-benzenediol is found in fats and oils. 2-tert-Butyl-1,4-benzenediol is an antioxidant used in food, e.g. oils and fats. Polym. inhibito D020011 - Protective Agents > D000975 - Antioxidants D004791 - Enzyme Inhibitors TBHQ (tert-Butylhydroquinone) is a widely used Nrf2 activator, protects against Doxorubicin (DOX)-induced cardiotoxicity through activation of Nrf2[1]. TBHQ (tert-Butylhydroquinone) is also an ERK activator; rescues Dehydrocorydaline (DHC)-induced cell proliferation inhibitionin melanoma[2].
1,4-Epidioxy-p-mentha-2,8-diene
1,4-Epidioxy-p-mentha-2,8-diene is found in herbs and spices. 1,4-Epidioxy-p-mentha-2,8-diene is a constituent of parsley leaves (Petroselinum crispum). Constituent of parsley leaves (Petroselinum crispum). 1,4-Epidioxy-p-mentha-2,8-diene is found in herbs and spices and parsley.
Pentyl 2-furyl ketone
Pentyl 2-furyl ketone is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
1,1-Dimethoxy-2-phenylethane
1,1-Dimethoxy-2-phenylethane is a flavouring ingredien Flavouring ingredient
2-(4-methoxyphenyl)propan-2-ol
2-(4-methoxyphenyl)propan-2-ol, also known as 4-Methoxy-alpha,alpha-dimethylbenzyl alcohol, is classified as a member of the Phenylpropanes. Phenylpropanes are organic compounds containing a phenylpropane moiety. 2-(4-methoxyphenyl)propan-2-ol is considered to be slightly soluble (in water) and relatively neutral
2,5-Cyclohexadien-1-one, 4-hydroxy-2,3,5,6-tetramethyl-
4-Tert-Butylcatechol
D020011 - Protective Agents > D000975 - Antioxidants COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
(Z,Z)-1,3,11-Tridecatriene-5,7,9-triyne
(z,z)-1,3,11-tridecatriene-5,7,9-triyne is a member of the class of compounds known as enynes. Enynes are hydrocarbons containing an alkene and an alkyne group (z,z)-1,3,11-tridecatriene-5,7,9-triyne can be found in safflower, which makes (z,z)-1,3,11-tridecatriene-5,7,9-triyne a potential biomarker for the consumption of this food product.
3E,11E-Trideca-1,3,11-triene-5,7,9-triyne
3e,11e-trideca-1,3,11-triene-5,7,9-triyne is a member of the class of compounds known as enynes. Enynes are hydrocarbons containing an alkene and an alkyne group. 3e,11e-trideca-1,3,11-triene-5,7,9-triyne can be found in safflower, which makes 3e,11e-trideca-1,3,11-triene-5,7,9-triyne a potential biomarker for the consumption of this food product.
3Z,11E-Trideca-1,3,11-triene-5,7,9-triyne
3z,11e-trideca-1,3,11-triene-5,7,9-triyne is a member of the class of compounds known as enynes. Enynes are hydrocarbons containing an alkene and an alkyne group. 3z,11e-trideca-1,3,11-triene-5,7,9-triyne can be found in safflower, which makes 3z,11e-trideca-1,3,11-triene-5,7,9-triyne a potential biomarker for the consumption of this food product.
Menthofurolactone
Menthofurolactone is a member of the class of compounds known as benzofurans. Benzofurans are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Menthofurolactone is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Menthofurolactone can be found in cornmint, which makes menthofurolactone a potential biomarker for the consumption of this food product.
5-Hydroxycarvone
5-hydroxycarvone is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. 5-hydroxycarvone is soluble (in water) and a very weakly acidic compound (based on its pKa). 5-hydroxycarvone can be found in spearmint, which makes 5-hydroxycarvone a potential biomarker for the consumption of this food product.
Sodium octanoate
It is used in foods as a binder, emulsifier and anticaking agent.
Lepalol
Lepalol is a member of the class of compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Lepalol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Lepalol can be found in roman camomile, which makes lepalol a potential biomarker for the consumption of this food product.
2-(2',3'-epoxy-3'-methylbutyl)-3-methyl furan
Flavouring compound [Flavornet]
5-Ethylidene-5,6-dihydro-3,6,6-trimethyl-2-pyranone
5-(1,1-Dimethyl-2-propenyl)-3-methyl-2(4H)-furanone
[1S-[1alpha,5alpha(7R*)]]-7-hydroxy-6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-one
(+)-5-Hydroxy-4,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde
(-)-5,5-Dimethyl-4-methylene-2-cyclohexene-1-carboxylic acid
trans-cis-Nepetalactone
A cyclopentapyran that is (4aS,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It exhibits potent repellant activity against house dust mites and mosquitoes.
2-Cyclopentene-1-acetaldehyde, 2-formyl-.alpha.,3-dimethyl-
2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one
6,7-Dihydro-7-isopropylidene-4-methyloxepin-2(5H)-one
2,4,4-Trimethyl-5-(hydroxymethyl)-2,5-cyclohexadiene-1-one
4,4-Dimethyl-1,6-cycloheptadiene-1-carboxylic acid
4-(Hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hepta-3-ene-2-one
4-hydroxy-2,5,5-trimethylcyclohepta-2,6-dien-1-one
3-Methyl-5-(1,1-dimethyl-2-propenyl)furan-2(5H)-one
3a,4,7,7a-Tetrahydro-3,6-dimethylbenzofuran-2(3H)-one
Tricyclo(2.2.1.02,6)heptane-1-carboxylic acid, 7,7-dimethyl-
5-Hydroxy-4,6,6-trimethyl-1,3-cyclohexadiene-1-carbaldehyde
5,5-Dimethyl-cyclohepta-1,6-diencarbonsaeure|5,5-dimethyl-cyclohepta-1,6-dienecarboxylic acid|5.5-Dimethyl-cyclohepta-1.6-dien-1-carbonsaeure
4,4-Dimethyl-2,5-cycloheptadiene-1-carboxylic acid
4,4-Dimethyl-2,6-cycloheptadiene-1-carboxylic acid
5,5-Dimethyl-1,3-cycloheptadiene-1-carboxylic acid
CYROMAZINE
D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals CONFIDENCE standard compound; INTERNAL_ID 3021 Cyromazine, the cyclopropyl derivative of melamine, is an insect growth regulator used as an insecticide and acaricide that acts by affecting the nervous system in the larval stages of certain insects.
6-Pentyl-2H-pyran-2-one
CONFIDENCE standard compound; INTERNAL_ID 795; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4297; ORIGINAL_PRECURSOR_SCAN_NO 4296 CONFIDENCE standard compound; INTERNAL_ID 795; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4315; ORIGINAL_PRECURSOR_SCAN_NO 4311 CONFIDENCE standard compound; INTERNAL_ID 795; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4277; ORIGINAL_PRECURSOR_SCAN_NO 4274 CONFIDENCE standard compound; INTERNAL_ID 795; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4302; ORIGINAL_PRECURSOR_SCAN_NO 4300 CONFIDENCE standard compound; INTERNAL_ID 795; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4329; ORIGINAL_PRECURSOR_SCAN_NO 4325 CONFIDENCE standard compound; INTERNAL_ID 795; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4339; ORIGINAL_PRECURSOR_SCAN_NO 4337 CONFIDENCE standard compound; INTERNAL_ID 795; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8707; ORIGINAL_PRECURSOR_SCAN_NO 8702 CONFIDENCE standard compound; INTERNAL_ID 795; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8739; ORIGINAL_PRECURSOR_SCAN_NO 8734 CONFIDENCE standard compound; INTERNAL_ID 795; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8768; ORIGINAL_PRECURSOR_SCAN_NO 8764 CONFIDENCE standard compound; INTERNAL_ID 795; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8784; ORIGINAL_PRECURSOR_SCAN_NO 8779 CONFIDENCE standard compound; INTERNAL_ID 795; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8732; ORIGINAL_PRECURSOR_SCAN_NO 8729 CONFIDENCE standard compound; INTERNAL_ID 795; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8777; ORIGINAL_PRECURSOR_SCAN_NO 8774
tert-Butylcatechol
CONFIDENCE standard compound; INTERNAL_ID 1290; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4081; ORIGINAL_PRECURSOR_SCAN_NO 4077 D020011 - Protective Agents > D000975 - Antioxidants COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS CONFIDENCE standard compound; INTERNAL_ID 1290; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4098; ORIGINAL_PRECURSOR_SCAN_NO 4095 CONFIDENCE standard compound; INTERNAL_ID 1290; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4089; ORIGINAL_PRECURSOR_SCAN_NO 4087 CONFIDENCE standard compound; INTERNAL_ID 1290; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4089; ORIGINAL_PRECURSOR_SCAN_NO 4085 CONFIDENCE standard compound; INTERNAL_ID 1290; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4109; ORIGINAL_PRECURSOR_SCAN_NO 4106 CONFIDENCE standard compound; INTERNAL_ID 1290; DATASET 20200303_ENTACT_RP_MIX504; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4095; ORIGINAL_PRECURSOR_SCAN_NO 4092 CONFIDENCE standard compound; INTERNAL_ID 1290; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8734; ORIGINAL_PRECURSOR_SCAN_NO 8732 CONFIDENCE standard compound; INTERNAL_ID 1290; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8739; ORIGINAL_PRECURSOR_SCAN_NO 8734 CONFIDENCE standard compound; INTERNAL_ID 1290; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8784; ORIGINAL_PRECURSOR_SCAN_NO 8779 CONFIDENCE standard compound; INTERNAL_ID 1290; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8804; ORIGINAL_PRECURSOR_SCAN_NO 8802 CONFIDENCE standard compound; INTERNAL_ID 1290; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8777; ORIGINAL_PRECURSOR_SCAN_NO 8774
5-Hydroxy-2,4-decadienoic acid gamma-lactone
6-Pentyl-2H-pyran-2-one. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=27593-23-3 (retrieved 2024-07-16) (CAS RN: 27593-23-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
T-BHQ
D020011 - Protective Agents > D000975 - Antioxidants D004791 - Enzyme Inhibitors TBHQ (tert-Butylhydroquinone) is a widely used Nrf2 activator, protects against Doxorubicin (DOX)-induced cardiotoxicity through activation of Nrf2[1]. TBHQ (tert-Butylhydroquinone) is also an ERK activator; rescues Dehydrocorydaline (DHC)-induced cell proliferation inhibitionin melanoma[2].
Perilla ketone
Perilla ketone is a naturally occurring xenobiotic compound. Perilla ketone is activated by pulmonary P450 cytochrome enzymes in the lung, resulting in severe pulmonary damage and development of diffuse pulmonary edema[1]. Perilla ketone is a naturally occurring xenobiotic compound. Perilla ketone is activated by pulmonary P450 cytochrome enzymes in the lung, resulting in severe pulmonary damage and development of diffuse pulmonary edema[1].
8-Fluoro-2,3,4,5-tetrahydro-1hbenzo[e][1,4]diazepine
1,4,5,6-Tetrahydrocyclopenta[c]pyrazole-3-carbohydrazide
7-Fluoro-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine
2,3,3a,4,7,7a-hexahydro-1h-indene-2-carboxylic acid
Phenyl Dimethyl Methoxysilane
D001697 - Biomedical and Dental Materials
Boronic acid, [5-(hydroxymethyl)-2-methylphenyl]- (9CI)
2-chloroethyl-tris(trideuteriomethyl)azanium,chloride
(+)-1,4-DI-O-TOSYL-2,3-O-ISOPROPYLIDENE-D-THREITOL
7-Oxabicyclo[4.1.0]heptan-2-one, 1-methyl-4-(1-methylethenyl)-
6-Methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
1-Chloro-3-methoxy-2-(methoxymethyl)-2-methylpropane
Valproate sodium
D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D018692 - Antimanic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants D018377 - Neurotransmitter Agents > D018682 - GABA Agents D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
553-84-4
Perilla ketone is a naturally occurring xenobiotic compound. Perilla ketone is activated by pulmonary P450 cytochrome enzymes in the lung, resulting in severe pulmonary damage and development of diffuse pulmonary edema[1]. Perilla ketone is a naturally occurring xenobiotic compound. Perilla ketone is activated by pulmonary P450 cytochrome enzymes in the lung, resulting in severe pulmonary damage and development of diffuse pulmonary edema[1].
L-phenylalaninium
An optically active form of phenylalaninium having L-configuration.
Phenylalaninium
An alpha-amino-acid cation that is the conjugate acid of phenylalanine, arising from protonation of the amino group.
(3R,5S)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one
D-phenylalaninium
An optically active form of phenylalaninium having D-configuration.
3a,6a-Dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
1,3,4,6-Tetramethyl-2-oxabicyclo(4.1.0)hept-3-EN-5-one
2,4,4-Trimethylbicyclo(3.1.1)heptan-2,3-epoxy-6-one
Nepetalactone
Cis-trans-nepetalactone is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aR-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It is an aphid sex pheromone and cat attractant, and exhibits antibacterial, antifungal, and analgesic properties. It has a role as a pheromone, a plant metabolite, an insect attractant, an analgesic, an insect repellent, an antibacterial agent and an antifungal agent. It is an iridoid monoterpenoid and a cyclopentapyran. Nepetalactone cis-trans-form is a natural product found in Nepeta cataria, Nepeta tuberosa, and Nepeta racemosa with data available. A cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aR-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It is an aphid sex pheromone and cat attractant, and exhibits antibacterial, antifungal, and analgesic properties. 4aα,7α,7aα-Nepetalactone exhibits antibacterial activity, and inhibits Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Salmonella typhi and Enterococcus faecalis.
4-amino-5-formamidomethyl-2-methylpyrimidine
A member of the class of aminopyrimidine with the amino group at position 4 with additional methyl and formamidomethyl substituents at positions 2 and 5 respectively.
tert-Butylhydroquinone
D020011 - Protective Agents > D000975 - Antioxidants D004791 - Enzyme Inhibitors TBHQ (tert-Butylhydroquinone) is a widely used Nrf2 activator, protects against Doxorubicin (DOX)-induced cardiotoxicity through activation of Nrf2[1]. TBHQ (tert-Butylhydroquinone) is also an ERK activator; rescues Dehydrocorydaline (DHC)-induced cell proliferation inhibitionin melanoma[2].
durohydroquinone
A member of the class of hydroquinones that is benzene-1,4-diol carrying four methyl groups at positions 2, 3, 5 and 6.
6-n-Pentyl-alpha-pyrone
A natural product found in Myrothecium and Trichoderma koningii.
2-(4-Methoxyphenyl)-2-propanol
A tertiary alcohol that is propan-2-ol substituted by a 4-methoxyphenyl group at position 2. Metabolite observed in cancer metabolism.
norsalsolinol(1+)
A secondary ammonium ion that is the conjugate acid of norsalsolinol arising from the protonation of the amino group; major species at pH 7.3.
cis-cis-nepetalactone
A cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aR,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species.
AA26-9
AA26-9 is a potent and broad spectrum serine hydrolase inhibitor. AA26-9 targets included serine peptidases, lipases, amidases, esterases, and thioesterases. AA26-9 shows inhibitory activity against approximately 1/3 of the 40+ serine hydrolases detected in immortalized T cell lines [1][2].
N-Acetylputrescine hydrochloride
N-Acetylputrescine hydrochloride is a putrescine derivative.
(3s)-3-hydroxy-4,6,6-trimethylcyclohexa-1,4-diene-1-carbaldehyde
2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde
5-methylidene-6-(prop-1-en-2-yl)cyclohex-2-ene-1,4-diol
7,7-dimethylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid
(1r,6s)-7,7-dimethylbicyclo[4.1.0]hept-2-ene-3-carboxylic acid
(1s,3r,5s)-3-hydroxy-7,7-dimethyl-2-methylidenebicyclo[3.1.1]heptan-6-one
4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid
(5s)-5-hydroxy-4,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
10-hydroxyverbenone
{"Ingredient_id": "HBIN000158","Ingredient_name": "10-hydroxyverbenone","Alias": "NA","Ingredient_formula": "C10H14O2","Ingredient_Smile": "CC1(C2CC1C(=O)C=C2CO)C","Ingredient_weight": "166.22 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "32360","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "101594685","DrugBank_id": "NA"}
1-(2-hydrazino-4-methyl-5-pyrimidinyl)ethanone
{"Ingredient_id": "HBIN000864","Ingredient_name": "1-(2-hydrazino-4-methyl-5-pyrimidinyl)ethanone","Alias": "1-(2-hydrazino-4-methyl-pyrimidin-5-yl)ethanone; 1-(2-hydrazinyl-4-methylpyrimidin-5-yl)ethanone; 1-(2-hydrazinyl-4-methyl-pyrimidin-5-yl)ethanone; 93584-03-3; NSC373985","Ingredient_formula": "C7H10N4O","Ingredient_Smile": "CC1=NC(=NC=C1C(=O)C)NN","Ingredient_weight": "166.18 g/mol","OB_score": "38.52920074","CAS_id": "93584-03-3","SymMap_id": "SMIT10738","TCMID_id": "NA","TCMSP_id": "MOL009638","TCM_ID_id": "NA","PubChem_id": "341594","DrugBank_id": "NA"}
1-deoxy-d-glucitol
{"Ingredient_id": "HBIN002477","Ingredient_name": "1-deoxy-d-glucitol","Alias": "NA","Ingredient_formula": "C6H14O5","Ingredient_Smile": "CC(C(C(C(CO)O)O)O)O","Ingredient_weight": "166.17 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "5176","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "10678630","DrugBank_id": "NA"}
4-[1,1-Dimethylethyl]-1,2-benzenediol
{"Ingredient_id": "HBIN009805","Ingredient_name": "4-[1,1-Dimethylethyl]-1,2-benzenediol","Alias": "NA","Ingredient_formula": "C10H14O2","Ingredient_Smile": "CC(C)(C)C1=CC(=C(C=C1)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40379","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
actinidialactone
{"Ingredient_id": "HBIN014635","Ingredient_name": "actinidialactone","Alias": "NA","Ingredient_formula": "C10H14O2","Ingredient_Smile": "CC1C2CC=C(C2(OC1=O)C)C","Ingredient_weight": "166.22 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "581","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "101410414","DrugBank_id": "NA"}
