Exact Mass: 218.1419
Exact Mass Matches: 218.1419
Found 500 metabolites which its exact mass value is equals to given mass value 218.1419,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Germacrone
(E,E)-germacrone is a germacrane sesquiterpenoid that has formula C15H22O. It is a natural product found in traditional medicinal plants of the family Zingiberaceae. The compound exhibits a range of pharmacological activities including anti-inflammatory, anticancer, antiviral, anti-androgenic, antioxidant, antimicrobial, antifungal, neuroprotective and insecticidal activities. It has a role as a volatile oil component, an antiviral agent, an insecticide, an anti-inflammatory agent, an antioxidant, an antineoplastic agent, an apoptosis inducer, an autophagy inducer, an antimicrobial agent, an androgen antagonist, a neuroprotective agent, a plant metabolite, an antifungal agent, an antitussive, an antifeedant and a hepatoprotective agent. It is a germacrane sesquiterpenoid and an olefinic compound. Germacrone is a natural product found in Rhododendron calostrotum, Rhododendron nivale, and other organisms with data available. A germacrane sesquiterpenoid that has formula C15H22O. It is a natural product found in traditional medicinal plants of the family Zingiberaceae. The compound exhibits a range of pharmacological activities including anti-inflammatory, anticancer, antiviral, anti-androgenic, antioxidant, antimicrobial, antifungal, neuroprotective and insecticidal activities. Germacrone is a member of the class of compounds known as germacrane sesquiterpenoids. Germacrane sesquiterpenoids are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. Germacrone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Germacrone can be found in common thyme and turmeric, which makes germacrone a potential biomarker for the consumption of these food products. Germacrone is an antiviral isolate of Geranium macrorrhizum . Germacrone is extracted from Rhizoma Curcuma. Germacrone inhibits influenza virus infection[1]. Germacrone is extracted from Rhizoma Curcuma. Germacrone inhibits influenza virus infection[1].
(+)-4,11-Eudesmadien-3-one
(+)-4,11-Eudesmadien-3-one is found in root vegetables. (+)-4,11-Eudesmadien-3-one is a constituent of Cyperus rotundus (nutgrass). alpha-Cyperone is a natural product found in Cyperus alopecuroides, Cyperus articulatus, and other organisms with data available. Constituent of Cyperus rotundus (nutgrass). (+)-4,11-Eudesmadien-3-one is found in root vegetables.
Nookatone
Nootkatone is a natural organic compound and is the most important and expensive aromatic of grapefruit. It is a sesquiterpene and a ketone. Nootkatone was previously thought to be one of the main chemical components of the smell and flavour of grapefruits. In its solid form it is usually found as crystals. As a liquid, it is viscous and yellow. Nootkatone is typically extracted from grapefruit, but can also be manufactured with genetically modified organisms, or through the chemical or biochemical oxidation of valencene. It is also found in Alaska yellow cedar trees and vetiver grass. (+)-nootkatone is a sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer). It has a role as a plant metabolite, a fragrance and an insect repellent. It is a sesquiterpenoid, an enone and a carbobicyclic compound. Nootkatone is a natural product found in Teucrium asiaticum, Teucrium oxylepis, and other organisms with data available. Constituent of grapefruit oil and juice. Flavouring ingredient. Nootkatone is found in many foods, some of which are citrus, sweet orange, lime, and lemon. Nootkatone is an organic compound, a sesquiterpenoid, which means that it is a C15 derivative that also contains an oxygen-containing functional group (a ketone). It is the most valuable aroma compound of grapefruit.[2] Nootkatone was originally isolated from the wood of the Alaskan yellow cedar, Cupressus nootkatensis. The species name, nootkatensis, is derived from the language of the Nuu-Chah-Nulth people of Canada (formerly referred to as the Nootka people).[3] Nootkatone, a neuroprotective agent from Vitis vinifera, has antioxidant and anti-inflammatory effects[1]. Nootkatone improves cognitive impairment in lipopolysaccharide-induced mouse model of Alzheimer's disease[2]. Nootkatone, a neuroprotective agent from Vitis vinifera, has antioxidant and anti-inflammatory effects[1]. Nootkatone improves cognitive impairment in lipopolysaccharide-induced mouse model of Alzheimer's disease[2].
Cyperotundone
Cyperotundone is a sesquiterpenoid. 4,10,11,11-Tetramethyltricyclo[5.3.1.0^{1,5}]undec-4-en-3-one is a natural product found in Cyperus with data available.
Zerumbone
Zerumbone is a sesquiterpenoid and cyclic ketone that is (1E,4E,8E)-alpha-humulene which is substituted by an oxo group at the carbon atom attached to two double bonds. It is obtained by steam distillation from a type of edible ginger, Zingiber zerumbet Smith, grown particularly in southeast Asia. It has a role as an anti-inflammatory agent, a plant metabolite and a glioma-associated oncogene inhibitor. It is a sesquiterpenoid and a cyclic ketone. It derives from a hydride of an alpha-humulene. Zerumbone is a natural product found in Curcuma amada, Curcuma longa, and other organisms with data available. Zerumbone is found in herbs and spices. Zerumbone is a constituent of the rhizomes of wild ginger (Zingiber zerumbet) Constituent of the rhizomes of wild ginger (Zingiber zerumbet). Zerumbone is found in herbs and spices. Zerumbone is a monocyclic sesquiterpene compound isolated from the rhizomes of Zingiber zerumbet Smith. Zerumbone potently inhibits the activation of Epstein-Barr virus with an IC50 of 0.14 mM. Zerumbone has anti-cancer, antioxidant, anti-inflammatory and anti-proliferative activity[1][2]. Zerumbone is a monocyclic sesquiterpene compound isolated from the rhizomes of Zingiber zerumbet Smith. Zerumbone potently inhibits the activation of Epstein-Barr virus with an IC50 of 0.14 mM. Zerumbone has anti-cancer, antioxidant, anti-inflammatory and anti-proliferative activity[1][2].
5-Methoxydimethyltryptamine
5-Methoxydimethyltryptamine, like all methoxydimethyltryptamines is a compound that contain the biogenic monoamine tryptamine and is substituted with one methoxy group and two methyl groups. Members of this group include several potent serotonergic hallucinogens found in several unrelated plants, skins of certain toads, and in mammalian brains. They are possibly involved in the etiology of schizophrenia. They are formed as metabolites of serotonin (5-hydroxytryptamine) or tryptamine by the enzyme indolethylamine N-methyltransferase (INMT). The physiological significance of the N-methylating pathway of indoleamine metabolism, and of the methylated end products, is unknown. Because of the known psychotropic properties of the dimethylated amines, their possible involvement in the chemical pathogenesis of mental disorders has received wide interest. The hallucinogenic actions of the methylated indoleamines, like those of LSD, are believed to be mediated through the 5HT2 receptor. (PMID 11763413). 5-Methoxydimethyltryptamine, like all Methoxydimethyltryptamines is a compound that contain the biogenic monoamine tryptamine and is substituted with one methoxy group and two methyl groups. Members of this group include several potent serotonergic hallucinogens found in several unrelated plants, skins of certain toads, and in mammalian brains. They are possibly involved in the etiology of schizophrenia. (PubChem) C78272 - Agent Affecting Nervous System > C47794 - Serotonin Agonist KEIO_ID M103; [MS2] KO009040 KEIO_ID M103
L-Lysopine
L-Lysopine is isolated from crown gall tumours of various plants including tomato, jerusalem artichoke and salsify. Isolated from crown gall tumours of various plants including tomato, jerusalem artichoke and salsify. N2-[(1R)-1-Carboxyethyl]-L-lysine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=34522-31-1 (retrieved 2024-08-20) (CAS RN: 34522-31-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).
alpha-Sinensal
alpha-Sinensal, also known as α-sinensal or (2E,6E,9E)-2,6,10-trimethyl-2,6,9,11-dodecatetraenal, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. alpha-Sinensal is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). alpha-Sinensal is a constituent of orange oil. It plays an important role in the overall flavour and aroma of orange fruit.
beta-Sinensal
beta-Sinensal, also known as FEMA 3141, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. beta-Sinensal is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). beta-Sinensal can be found in citrus, lemon, and sweet orange, which makes beta-sinensal a potential biomarker for the consumption of these food products. beta-Sinensal is used as a food additive (EAFUS: Everything Added to Food in the United States) and also plays an important role in the overall flavour and aroma of orange fruit.
Solavetivone
Solavetivone is found in alcoholic beverages. Solavetivone is a stress metabolite from potato tubers (Solanum tuberosum Stress metabolite from potato tubers (Solanum tuberosum). Solavetivone is found in alcoholic beverages and potato.
5-hydroxycalamenene
Flavouring compound [Flavornet]
Dendrolasin
Dendrolasin is found in root vegetables. Dendrolasin is a constituent of sweet potato Constituent of sweet potato. Dendrolasin is found in root vegetables.
Albaflavenone
A carbotricyclic compound that is (+)-epi-isozizaene in which the hydrogens at position 5 have been replaced by an oxo group.
(4S)-4-(5,5-dimethylcyclohex-1-en-1-yl)cyclohex-1-ene-1-carbaldehyde
Meprobamate
A carbamate with hypnotic, sedative, and some muscle relaxant properties, although in therapeutic doses reduction of anxiety rather than a direct effect may be responsible for muscle relaxation. Meprobamate has been reported to have anticonvulsant actions against petit mal seizures, but not against grand mal seizures (which may be exacerbated). It is used in the treatment of anxiety disorders, and also for the short-term management of insomnia but has largely been superseded by the benzodiazepines. (From Martindale, The Extra Pharmacopoeia, 30th ed, p603) Meprobamate is a controlled substance in the U.S. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BC - Carbamates D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants
(R)-Pterosin B
(S)-Pterosin B is found in green vegetables. (S)-Pterosin B is found as glycosides in the rhizomes of Pteridium aquilinum (bracken fern Pterosin B, a indanone found in bracken fern (Pteridium aquilinum), is an inhibitor of salt-inducible kinase 3 (Sik3) signaling. Pterosin B prevents chondrocyte hypertrophy and osteoarthritis in mice by inhibiting Sik3[1][2]. Pterosin B, a indanone found in bracken fern (Pteridium aquilinum), is an inhibitor of salt-inducible kinase 3 (Sik3) signaling. Pterosin B prevents chondrocyte hypertrophy and osteoarthritis in mice by inhibiting Sik3[1][2].
Isoleucyl-Serine
Isoleucyl-Serine is a dipeptide composed of isoleucine and serine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.
Serylleucine
Serylleucine is a dipeptide composed of serine and leucine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
alpha-Turmerone
alpha-Turmerone is found in herbs and spices. alpha-Turmerone is a constituent of turmeric (Curcuma longa) Constituent of turmeric (Curcuma longa). alpha-Turmerone is found in turmeric and herbs and spices.
Valerenal
Constituent of Valeriana officinalis (valerian). Valerenal is found in tea, fats and oils, and herbs and spices. Valerenal is found in fats and oils. Valerenal is a constituent of Valeriana officinalis (valerian)
alpha-Santalal
alpha-Santalal is a constituent of sandalwood oil (Santalum album). Constituent of sandalwood oil (Santalum album)
4,7(11)-Guaiadien-8-one
4,7(11)-Guaiadien-8-one is found in herbs and spices. 4,7(11)-Guaiadien-8-one is a constituent of Acorus calamus (sweet flag). Constituent of Acorus calamus (sweet flag). 4,7(11)-Guaiadien-8-one is found in herbs and spices and root vegetables.
cis-3-Hexenyl phenylacetate
cis-3-Hexenyl phenylacetate is a flavouring ingredient. cis-3-Hexenyl phenylacetate is present in Mentha species. Flavouring ingredient. Present in Mentha subspecies
Vulgarone A
Vulgarone A is found in herbs and spices. Vulgarone A is a constituent of Chrysanthemum vulgare (tansy). Constituent of Chrysanthemum vulgare (tansy). Vulgarone A is found in herbs and spices.
Rotundone
Rotundone is found in root vegetables. Rotundone is a constituent of the essential oil of Cyperus rotundus (nutgrass). Constituent of the essential oil of Cyperus rotundus (nutgrass). Rotundone is found in root vegetables.
Patchoulenone
Patchoulenone is found in root vegetables. Patchoulenone is a constituent of Cyperus rotundus (nutgrass) Constituent of Cyperus rotundus (nutgrass). Patchoulenone is found in root vegetables.
beta-Elemenone
beta-Elemenone is found in herbs and spices. beta-Elemenone is a constituent of Myrica gale (bog myrtle). Constituent of Myrica gale (bog myrtle). beta-Elemenone is found in herbs and spices.
Vulgarone B
Vulgarone B is found in herbs and spices. Vulgarone B is a constituent of essential oil of Chrysanthemum vulgare (tansy). Constituent of essential oil of Chrysanthemum vulgare (tansy). Vulgarone B is found in herbs and spices.
Furanoeremophilane
Furanoeremophilane is found in giant butterbur. Furanoeremophilane is a constituent of Petasites japonicus (sweet coltsfoot) Constituent of Petasites japonicus (sweet coltsfoot). Furanoeremophilane is found in giant butterbur and green vegetables.
(5beta,7beta,10beta)-3,11-Eudesmadien-2-one
(5beta,7beta,10alpha)-3,11-Eudesmadien-2-one is found in citrus. (5beta,7beta,10alpha)-3,11-Eudesmadien-2-one is a constituent of grapefruit (Citrus paradisi) Constituent of grapefruit (Citrus paradisi). (5beta,7beta,10beta)-3,11-Eudesmadien-2-one is found in citrus.
1,3,5-Bisabolatrien-10-one
1,3,5-Bisabolatrien-10-one is found in chinese cinnamon. 1,3,5-Bisabolatrien-10-one is a constituent of oil of Cinnamomum cassia (Chinese cinnamon) Constituent of oil of Cinnamomum cassia (Chinese cinnamon). 1,3,5-Bisabolatrien-10-one is found in chinese cinnamon and herbs and spices.
beta-Atlantone
Constituent of Curcuma xanthorrhiza (Java turmeric). beta-Atlantone is found in herbs and spices, beverages, and root vegetables. beta-Atlantone is found in beverages. beta-Atlantone is a constituent of Curcuma xanthorrhiza (Java turmeric).
(E)-10,11-Dihydro-alpha-atlantone
(E)-10,11-Dihydro-alpha-atlantone is found in fats and oils. (E)-10,11-Dihydro-alpha-atlantone is isolated from heartwoods of Ginkgo biloba (ginkgo Found in Ginkgo biloba (ginkgo)
Bisacumol
Constituent of Curcuma xanthorrhiza (Java turmeric). Bisacumol is found in many foods, some of which are herbs and spices, beverages, root vegetables, and turmeric. Bisacumol is found in beverages. Bisacumol is a constituent of Curcuma xanthorrhiza (Java turmeric).
Cinnamyl isovalerate
Cinnamyl isovalerate is used in food flavouring. It is used in food flavouring
Xanthorrhizol
Constituent of rhizomes of Curcuma xanthorrhiza (Java turmeric). Xanthorrhizol is found in many foods, some of which are root vegetables, herbs and spices, ginger, and beverages. Xanthorrhizol is found in beverages. Xanthorrhizol is a constituent of rhizomes of Curcuma xanthorrhiza (Java turmeric)
Calamusenone
Constituent of Acorus calamus (sweet flag). Calamusenone is found in herbs and spices and root vegetables. Calamusenone is found in herbs and spices. Calamusenone is a constituent of Acorus calamus (sweet flag).
beta-Santalal
beta-Santalal is isolated from Santalum album (sandalwood) oil. beta-Santalal is a flavouring ingredient. Isolated from Santalum album (sandalwood) oil. Flavouring ingredient
(5alpha,10alpha)-3,7(11)-Eudesmadien-2-one
(5alpha,10alpha)-3,7(11)-Eudesmadien-2-one is found in citrus. (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one is a constituent of grapefruit (Citrus paradisi) Constituent of grapefruit (Citrus paradisi). (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one is found in citrus.
Valylthreonine
Valylthreonine is a dipeptide composed of valine and threonine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Leucyl-Serine
Leucyl-Serine is a dipeptide composed of leucine and serine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an Expected metabolite.
Serylisoleucine
Serylisoleucine is a dipeptide composed of serine and isoleucine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Threonylvaline
Threonylvaline is a dipeptide composed of threonine and valine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Dimethylbenzyl carbinyl crotonate
Dimethylbenzyl carbinyl crotonate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Isoamyl cinnamate
Isoamyl cinnamate is a flavouring ingredient. Flavouring ingredient
2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one
2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one is found in herbs and spices. 2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one is a constituent of the oil of turmeric (Curcuma longa). Constituent of the oil of turmeric (Curcuma longa). 2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one is found in herbs and spices.
(S)-3-Mercaptohexyl pentanoate
(S)-3-Mercaptohexyl pentanoate is found in fruits. (S)-3-Mercaptohexyl pentanoate is a constituent of volatile oil of yellow passion fruit (Passiflora edulis f. flavicarpa). Constituent of volatile oil of yellow passion fruit (Passiflora edulis f. flavicarpa). (S)-3-Mercaptohexyl pentanoate is found in fruits.
(S)-3-Methylthiohexyl butyrate
(S)-3-Methylthiohexyl butyrate is found in fruits. (S)-3-Methylthiohexyl butyrate is a constituent of volatile oil of yellow passion fruit (Passiflora edulis f. flavicarpa). Constituent of volatile oil of yellow passion fruit (Passiflora edulis f. flavicarpa). (S)-3-Methylthiohexyl butyrate is found in fruits.
Isohumbertiol
Isohumbertiol is found in fruits. Isohumbertiol is found as glycosides in Eriobotrya japonica (loquat). Found as glycosides in Eriobotrya japonica (loquat). Isohumbertiol is found in fruits.
Pantothenamide
Pantothenamide is a dietary supplement as a source of pantothenic aci Dietary supplement as a source of pantothenic acid
N-despropyl ropinirole
N-despropyl ropinirole is a metabolite of ropinirole. Ropinirole (INN; trade names Requip, Ropark, Adartrel) is a non-ergoline dopamine agonist. It is manufactured by GlaxoSmithKline (GSK), Cipla and Sun Pharmaceutical. It is used in the treatment of Parkinsons disease. Ropinirole is one of three medications approved by the FDA to treat Restless Leg Syndrome, the other two being pramipexole (Mirapex) and gabapentin enacarbil (Horizant). The discovery of the drugs utility in RLS has been used as a successful example of drug repurposing. (Wikipedia)
N-Octyl phenyl ketone
N-Octyl phenyl ketone is classified as a member of the alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. N-Octyl phenyl ketone is considered to be practically insoluble (in water) and relatively neutral.
(2R)-2-Amino-2-[[(1S)-1-carboxyethyl]amino]-4-methylpentanoic acid
(2Z,6Z,10Z)-2,6,9,9-Tetramethylcycloundeca-2,6,10-trien-1-one
2,6-Di-tert-butyl-4-methylene-2,5-cyclohexadienone
2,3-Dihydroxypropyl octanoate
C78276 - Agent Affecting Digestive System or Metabolism
Dehydrofukinone
Dehydrofukinone is a member of the class of compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. Dehydrofukinone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Dehydrofukinone can be found in burdock, which makes dehydrofukinone a potential biomarker for the consumption of this food product.
gamma-Atlantone
Gamma-atlantone, also known as gamma-atlantone, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Gamma-atlantone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Gamma-atlantone can be found in turmeric, which makes gamma-atlantone a potential biomarker for the consumption of this food product. Gamma-atlantone, also known as γ-atlantone, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Gamma-atlantone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Gamma-atlantone can be found in turmeric, which makes gamma-atlantone a potential biomarker for the consumption of this food product.
Elemenal
Elemenal is a member of the class of compounds known as elemane sesquiterpenoids. Elemane sesquiterpenoids are sesquiterpenoids with a structure based on the elemane skeleton. Elemane is a monocyclic compound consisting of a cyclohexane ring substituted with a methyl group, an ethyl group, and two 1-methylethyl groups at the 1-, 1-, 2-, and 4-position, respectively. Elemenal is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Elemenal can be found in pot marjoram, which makes elemenal a potential biomarker for the consumption of this food product.
Turmerone
Turmerone is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Turmerone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Turmerone can be found in turmeric, which makes turmerone a potential biomarker for the consumption of this food product.
5,6-dimethyl-8-isopropenylbicyclo[4.4.0]dec-1-en-3-one
Flavouring compound [Flavornet]
Aristolone
Aristolone is a natural product found in Litophyton erectum, Aristolochia clematitis, and other organisms with data available. Aristolone is a sesquiterpene isolated from Aristolochia debilis[1]. Aristolone is a sesquiterpene isolated from Aristolochia debilis[1].
[3aR-(1Z,3aalpha,7beta,7abeta)]-1-Ethylideneoctahydro-4-methylene-7-(1-methylethyl)-2H-inden-2-one
7beta-ethynyl-4a,5,6,7,8,8abeta-Hexahydro-1alpha-hydroxy-1,4ab-dimethyl-2(1H)-naphthalenone
4(14),7(11)-Eudesmadien-8-one
4-Amino-2-(4-methylpiperazino)-5-pyrimidinecarbonitrile
(2E,9Z)-form-2,9-Tetradecadiene-4,6-diyne-1,14-diol,
2-methoxy-4-((E)-3,3-dimethylpenta-1,4-dienyl)phenol|antidesmol
(6S)-4-hydroxy-14-norcadina-1,3,5-triene-9-one|oxyphyllone G
1,8-Dimethyl-3a-methoxy-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole
(4R,4aR)-6-acetyl-4,4a-dimethyl-4,4a,7,8-tetrahydronaphthalen-2(3H)-one|12-nornootkaton-6-en-11-one
(-)-tetradeca-4t,6t-diene-8,10-diyne-1,12-diol|(E,E)-form-4,6-Tetradecadiene-8,10-diyne-1,12-diol|Tetradeca-4,6-dien-8,10-diin-1,12-diol
9-(Tetrahydro-2H-pyran-2-yl)-8-nonene-4,6-diyn-3-ol,
Norpinguisone|norpinguisone methyl ester|Norsesquiterpen
PterosinB
Pterosin B is a natural product found in Pteris bella, Pteris dactylina, and other organisms with data available. Pterosin B, a indanone found in bracken fern (Pteridium aquilinum), is an inhibitor of salt-inducible kinase 3 (Sik3) signaling. Pterosin B prevents chondrocyte hypertrophy and osteoarthritis in mice by inhibiting Sik3[1][2]. Pterosin B, a indanone found in bracken fern (Pteridium aquilinum), is an inhibitor of salt-inducible kinase 3 (Sik3) signaling. Pterosin B prevents chondrocyte hypertrophy and osteoarthritis in mice by inhibiting Sik3[1][2].
Eseroline
A pyrroloindole that is 1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole substituted by methyl groups at positions 1, 3a and 8 and a hydroxy group at position 5. It is a metabolite of physostigmine and causes neuronal cell death by a mechanism involving loss of cell ATP. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; EAWAG_UCHEM_ID 3583
2-Phenylpiperidine-2-acetamide
CONFIDENCE standard compound; EAWAG_UCHEM_ID 3584
meprobamate
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014151 - Anti-Anxiety Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents N - Nervous system > N05 - Psycholeptics > N05B - Anxiolytics > N05BC - Carbamates D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D002491 - Central Nervous System Agents > D000927 - Anticonvulsants
(-)-Eseroline
relative retention time with respect to 9-anthracene Carboxylic Acid is 0.272
Pterosin B
CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 33 INTERNAL_ID 33; CONFIDENCE Reference Standard (Level 1) Pterosin B, a indanone found in bracken fern (Pteridium aquilinum), is an inhibitor of salt-inducible kinase 3 (Sik3) signaling. Pterosin B prevents chondrocyte hypertrophy and osteoarthritis in mice by inhibiting Sik3[1][2]. Pterosin B, a indanone found in bracken fern (Pteridium aquilinum), is an inhibitor of salt-inducible kinase 3 (Sik3) signaling. Pterosin B prevents chondrocyte hypertrophy and osteoarthritis in mice by inhibiting Sik3[1][2].
1-carboxy-1-(trimethyl-l4-azaneyl)-4-ureidobutan-1-ylium
2-((3-ethoxy-3-oxopropanoyl)oxy)-N,N,N-trimethylethan-1-aminium
2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one
2-(1,1,2,2,2-pentadeuterioethylamino)-1-phenylpropan-1-one,hydrochloride
3a,4,7,7a-Tetrahydro-4,7-methano-1H-indene, ethenylacetate copolymer
1-(3-DIMETHYLAMINO-PROPYL)-1H-BENZOIMIDAZOL-2-YLAMINE
acetic acid,N-[2-(hydroxyamino)-2-methylcyclohexylidene]hydroxylamine
3-Amino-3-fluoromethyl-pyrrolidine-1-carboxylic acid tert-butyl ester
1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)ethan-1-one
2-PIPERIDINYL(1-PYRROLIDINYL)METHANONE HYDROCHLORIDE
4-CHLORO-7-((2-(TRIMETHYLSILYL)ETHOXY)METHYL)-7H-PYRROLO[2,3-D]PYRIMIDINE
3-PIPERIDIN-4-YL-1,3-DIHYDRO-IMIDAZO[4,5-B]PYRIDIN-2-ONE
(1S,4S)-(+)-2-(2-CHLORO-BENZYL)-2,5-DIAZA-BICYCLO[2.2.1]HEPTANEDIHYDROCHLORIDE
4-(4-fluorophenyl)-1-methylpiperidine-4-carbonitrile
1-Phenylcyclohexane-1-carboxylic acid methyl ester
2-[5-ethyl-5-(hydroxymethyl)-1,3-dioxan-2-yl]-2-methylpropan-1-ol
Ethanone, 1-(2,8-diazaspiro[4.5]dec-8-yl)-, hydrochloride (1:1)
4,4,5,5-Tetramethyl-2-(m-tolyl)-1,3,2-dioxaborolane
2H-Azepin-2-one, hexahydro-3-[(phenylmethyl)amino]-, (3R)
(4S)-4-tert-butyl-2-(6-methylpyridin-2-yl)-4,5-dihydro-1,3-oxazole
4-AMINO-2-(4-METHYL-1-PIPERAZINYL)-5-PYRIMIDINECARBONITRILE
4-(2-Fluorophenyl)-1-Methylpiperidine-4-carbonitrile
4-(6-METHOXY-2-METHYLPYRIDIN-3-YL)-3-METHYL-1H-PYRAZOL-5-AMINE
1-(3,4-DIHYDRO-2H-[1,8]NAPHTHYRIDIN-1-YL)-2,2-DIMETHYL-PROPAN-1-ONE
(1-(4-Methoxybenzyl)-1H-1,2,4-triazol-5-yl)methanamine
Fenoxazoline
R - Respiratory system > R01 - Nasal preparations > R01A - Decongestants and other nasal preparations for topical use > R01AA - Sympathomimetics, plain C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist
2-Oxa-6-azaspiro[3.4]octan-8-amine, 6-(phenylmethyl)-
4,4,5,5-Tetramethyl-2-(2-methylphenyl)-1,3,2-dioxaborolane
3-[[(1,1-Dimethylethoxy)carbonyl]amino]-L-alanine methyl ester
4-Amino-2-fluoromethyl-pyrrolidine-1-carboxylic acid tert-butyl
1,3-Di-tert-butyl-1,3,2-diazaphospholidine 2-Oxide
4-(4-methoxy-2,3,6-trimethylphenyl)-but-3-en-2-one
3-(4-Morpholinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine
N-(3-ALLYL-PYRIDIN-2-YL)-2,2-DIMETHYL-PROPIONAMIDE
Cyclohexanecarboxylic acid, 4-methyl-,phenyl ester
1-(7-amino-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)ethanone
(3R,4R)-tert-Butyl4-amino-3-fluoropiperidine-1-carboxylate
6-(3,4-Diaminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone
10-methoxy-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
9-methoxy-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
Benzaldehyde, 4-(cyclopentyloxy)-2,3-dimethyl- (9CI)
tert-butyl N-[(3R,4R)-4-fluoropiperidin-3-yl]carbamate
N-[2-(2-Amino-benzoimidazol-1-yl)-ethyl]-acetamide
piperidin-3-yl(pyrrolidin-1-yl)methanone,hydrochloride
3,9-Diazaspiro[5.5]undecan-2-one, 3-ethyl-, hydrochloride (1:1)
([2-[(tert-Butoxycarbonyl)amino]ethyl]amino)acetic acid
4,4,5,5-Tetramethyl-2-(p-tolyl)-1,3,2-dioxaborolane
tert-butyl 4-amino-3-fluoropiperidine-1-carboxylate
N(6)-(1-Carboxyethyl)-L-lysine
A L-lysine derivative formed during the reaction between methylglyoxal and protein. CEL is a homologue of N(epsilon)-(carboxymethyl)lysine (CML), an advanced glycation end-product that is formed on reaction of glyoxal or glycolaldehyde with protein and on oxidative cleavage of fructoselysine, the Amadori adduct formed on glycation of protein by glucose.
2-methyl-N-[4-(propan-2-ylamino)phenyl]-2-propenamide
gamma-L-glutamylputrescinium(1+)
Conjugate acid of gamma-L-glutamylputrescine.
(2S)-6-azaniumyl-2-{[(1R)-1-carboxylatoethyl]azaniumyl}hexanoate
(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol
(3R)-3,11-dihydroxyundecanoic acid
A dihydroxy monocarboxylic acid that is 11-hydroxyundecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group.
(3R,10R)-3,10-dihydroxyundecanoic acid
An (omega-1)-hydroxy fatty acid that is (10R)-10-hydroxyundecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group.
[(2R)-3-carboxy-2-propanoyloxypropyl]-dimethyl-(trideuteriomethyl)azanium
2-((3-ethoxy-3-oxopropanoyl)oxy)-N,N,N-trimethylethan-1-aminium
2-(Benzyloxymethyl)-4-methylenetetrahydro-4H-pyran
1-carboxy-1-(trimethyl-l4-azaneyl)-4-ureidobutan-1-ylium
5-Methoxydimethyltryptamine
C78272 - Agent Affecting Nervous System > C47794 - Serotonin Agonist
D-lysopine dizwitterion
A D-alpha-amino acid zwitterion that is D-lysopine arising from transfer of two protons from the carboxy to the amino groups; the major species at pH 7.3.
Ala-Lys(1+)
A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain amino groups and the amino terminus of Ala-Lys; major species at pH 7.3.
5-Methoxy-N,N-dimethyltryptamine
A tryptamine alkaloid that is N,N-dimethyltryptamine substituted by a methoxy group at position 5.
RO5256390
RO5256390 is an agonist of trace amine-associated receptor 1 (TAAR1), a highly conserved G-protein-coupled receptor (GPCR) bound by endogenous trace amines. RO5256390 can be used to reduce multiple behavioral effects of agents of abuse through their actions on the mesocorticolimbic system[1]. RO5256390 is a modulator of monoaminergic neurotransmission, blocks psychostimulant-induced hyperactivity and produces a brain activation pattern reminiscent of the antipsychotic agent olanzapine, suggesting antipsychotic-like properties[2].
(8s,8ar)-3-ethyl-8-hydroxy-6,8a-dimethyl-7,8-dihydroazulen-1-one
(1r,5s,7r)-6,6-dimethyl-2-oxotricyclo[5.3.1.0¹,⁵]undec-9-ene-10-carbaldehyde
(3as,6ar,9ar,9bs)-6,9-dimethylidene-octahydro-3h-azuleno[4,5-b]furan-2-one
(6r)-1,5,5-trimethylspiro[5.5]undeca-1,7-diene-3,9-dione
3,4,12-trimethyl-10,13-dioxatetracyclo[7.3.1.0¹,⁹.0³,⁷]trideca-5,7-diene
5,6-diethenyl-6-methyl-3-methylidene-tetrahydro-3ah-1-benzofuran-2-one
1-acetyl-4,7-dimethyl-4,4a,5,6-tetrahydro-3h-naphthalen-2-one
5,7-dihydroxy[indan-1-spirocyclohexane]
{"Ingredient_id": "HBIN011309","Ingredient_name": "5,7-dihydroxy[indan-1-spirocyclohexane]","Alias": "NA","Ingredient_formula": "C14H18O2","Ingredient_Smile": "NA","Ingredient_weight": "218.295","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "7714","PubChem_id": "NA","DrugBank_id": "NA"}
