Exact Mass: 180.1514
Exact Mass Matches: 180.1514
Found 330 metabolites which its exact mass value is equals to given mass value 180.1514,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Rilmenidine
C - Cardiovascular system > C02 - Antihypertensives > C02A - Antiadrenergic agents, centrally acting > C02AC - Imidazoline receptor agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Same as: D08482
Candicine
Candicine is a member of the class of compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Candicine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Candicine can be found in barley, which makes candicine a potential biomarker for the consumption of this food product. Candicine is a naturally occurring organic compound that is a quaternary ammonium salt with a phenethylamine skeleton. It is the N,N,N-trimethyl derivative of the well-known biogenic amine tyramine, and, being a natural product with a positively charged nitrogen atom in its molecular structure, it is classed as an alkaloid. Although it is found in a variety of plants, including barley, its properties have not been extensively studied with modern techniques. Candicine is toxic after parenteral administration, producing symptoms of neuromuscular blockade; further details are given in the "Pharmacology" section below . Candicine is a member of the class of compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Candicine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Candicine can be found in barley, which makes candicine a potential biomarker for the consumption of this food product. Candicine is a naturally occurring organic compound that is a quaternary ammonium salt with a phenethylamine skeleton. It is the N,N,N-trimethyl derivative of the well-known biogenic amine tyramine, and, being a natural product with a positively charged nitrogen atom in its molecular structure, it is classed as an alkaloid. Although it is found in a variety of plants, including barley, its properties have not been extensively studied with modern techniques. Candicine is toxic after parenteral administration, producing symptoms of neuromuscular blockade; further details are given in the "Pharmacology" section below.
Dihydroactinidiolide
Dihydroactinidiolide 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. Dihydroactinidiolide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Dihydroactinidiolide is a red fruit, ripe apricot, and woody tasting compound found in coffee and coffee products, fruits, and tea, which makes dihydroactinidiolide a potential biomarker for the consumption of these food products. Dihydroactinidiolide exists in all eukaryotes, ranging from yeast to humans. Dihydroactinidiolide is a volatile terpene. It has a sweet, tea-like odor and is used as a fragrance. Dihydroactinidiolide occurs naturally in black tea, fenugreek, fire ants, mangos, silver vine (Actinidia polygama), and tobacco. It has also been prepared synthetically . Dihydroactinidiolide is found in coffee and coffee products. Dihydroactinidiolide has been isolated from tea, coffee and fruits. Dihydroactinidiolide is an important aroma constituent of tea. Dihydroactinidiolide is a member of benzofurans. Dihydroactinidiolide is a natural product found in Tagetes lucida, Cucumis melo, and other organisms with data available. (±)-Dihydroactinidiolide, an important aroma compound of black tea and tobacco, has been isolated from several plants. (±)-Dihydroactinidiolide can be formation from β-Carotene by the treatment of polyphenoloxidase, the lipoxygenase, and the xanthine oxidase[1][2]. (±)-Dihydroactinidiolide, an important aroma compound of black tea and tobacco, has been isolated from several plants. (±)-Dihydroactinidiolide can be formation from β-Carotene by the treatment of polyphenoloxidase, the lipoxygenase, and the xanthine oxidase[1][2].
3-tert-Butyl-4-hydroxyanisole
3-tert-Butyl-4-hydroxyanisole (3-BHA), also known as BHA or 4-methoxy-2-tert-butylphenol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. BHA is an extremely weak basic (essentially neutral) compound (based on its pKa). BHA is a waxy solid used as a food additive with the E number E320. BHA is a synthetic phenolic antioxidant (SPA). SPAs are a family of chemicals used widely in foods, polymers, and cosmetics as radical trapping agents to slow down degradation due to oxidation. Given their widespread use, human exposure is unavoidable and there is public concern regarding environmental contamination by these chemicals. BHA was detected in human urine (PMID: 31265952).
Tricycloekasantalol
Tricycloekasantalol is a flavouring ingredient. It is isolated from oil of sandalwood (Santalum album). Flavouring ingredient. Isolated from oil of sandalwood (Santalum album)
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene is found in alcoholic beverages. 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene is a constituent of hops
(Z)-1,5-Tridecadiene
(Z)-1,5-Tridecadiene is found in tea. (Z)-1,5-Tridecadiene is a constituent of the essential oil of Tussilago farfara (coltsfoot). Constituent of the essential oil of Tussilago farfara (coltsfoot). (Z)-1,5-Tridecadiene is found in tea.
Norecasantalic acid
Norecasantalic acid is found in cereals and cereal products. Norecasantalic acid is a flavouring ingredient. Norecasantalic acid is a constituent from oil of the famine food Santalum album (sandalwood). Flavouring ingredient. Constituent from oil of the famine food Santalum album (sandalwood). Norecasantalic acid is found in cereals and cereal products.
cis-Quinceoxepane
trans-Quinceoxepane is found in fruits. trans-Quinceoxepane is a constituent of quince fruit. Constituent of quince fruit. cis-Quinceoxepane is found in fruits.
4-(Butoxymethyl)phenol
4-(Butoxymethyl)phenol is a constituent of the leaves and stems of Vanilla fragrans (vanilla). Constituent of the leaves and stems of Vanilla fragrans (vanilla)
Homodihydrojasmone
Homodihydrojasmone occurs in ginger and other natural source
2-Phenylpropionaldehyde dimethyl acetal
1,1-Dimethoxy-2-phenylpropane is a flavouring agent. It is used as a food additive .
2-trans-6-cis-Dodecadienal
2,6-Dodecadienal is found in animal foods. 2,6-Dodecadienal is a component of cooked chicken flavour. It is used as a food additive .
(+)-Myrtenyl formate
(+)-Myrtenyl formate is found in herbs and spices. (+)-Myrtenyl formate is a flavouring ingredient. (+)-Myrtenyl formate is present in hyssop oil (Hyssopus officinalis). (+)-Myrtenyl formate is a flavouring ingredient. It is found in herbs such as hyssop oil (Hyssopus officinalis) and spices.
(2E,4E)-2,4-Dodecadienal
Flavouring ingredient especies for fats and oils. Reported in angelica root, oxidised soybean oil, oxidised milk, potato chips and cured ham. (2E,4E)-2,4-Dodecadienal is found in many foods, some of which are herbs and spices, potato, milk and milk products, and animal foods. (2E,4Z)-2,4-Dodecadienal is found in animal foods. (2E,4Z)-2,4-Dodecadienal is present in roasted chicken, roasted guineahen and citrus fruit peels.
2-tert-Butyl-4-hydroxyanisole
2-tert-Butyl-4-hydroxyanisole is an ingredient in butylated hydroxyanisole. Butylated hydroxyanisole (BHA) is an antioxidant consisting of a mixture of two isomeric organic compounds, 2-tert-butyl-4-hydroxyanisole and 3-tert-butyl-4-hydroxyanisole. It is prepared from 4-methoxyphenol and isobutylene. It is a waxy solid used as a food additive with the E number E320. The primary use for BHA is as an antioxidant and preservative in food, food packaging, animal feed, cosmetics, rubber, and petroleum products. BHA also is commonly used in medicines, such as isotretinoin, lovastatin, and simvastatin, among others. (Wikipedia) C26170 - Protective Agent > C275 - Antioxidant
3,7-Dimethylbicyclo[4.1.0]heptane-1,7-dicarbaldehyde
1,11-Tridecadiene
1,11-tridecadiene is a member of the class of compounds known as alkadienes. Alkadienes are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds. 1,11-tridecadiene can be found in burdock, which makes 1,11-tridecadiene a potential biomarker for the consumption of this food product.
trans-Carvyl formate
Trans-carvyl formate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Trans-carvyl formate can be found in spearmint, which makes trans-carvyl formate a potential biomarker for the consumption of this food product.
1,1,5-Trimethyl-2-formyl-6-methoxy-[2,4]-cyclohexadiene
1,1,5-Trimethyl-2-formyl-4-methoxy-[2,5]-cyclohexadiene
Olivetol
Olivetol appears as off-white crystals or olive to light purple waxy solid. Forms monohydrate (melting point: 102-106 °F). (NTP, 1992) Olivetol is a member of the class of resorcinols that is resorcinol in which the hydrogen at position 5 is replaced by a pentyl group. It has a role as a lichen metabolite. Olivetol is a natural product found in Ardisia virens, Primula obconica, and Cannabis sativa with data available. A member of the class of resorcinols that is resorcinol in which the hydrogen at position 5 is replaced by a pentyl group. Olivetol. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=500-66-3 (retrieved 2024-07-12) (CAS RN: 500-66-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Olivetol is a naturally phenol found in lichens and produced by certain insects, acting as a competitive inhibitor of the cannabinoid receptors CB1 and CB2[3]. Olivetol also inhibits CYP2C19 and CYP2D6 activity, with IC50s of 15.3 μM, 7.21 μM and Kis of 2.71 μM, 2.87 μM, respectively[1][2]. Olivetol is a naturally phenol found in lichens and produced by certain insects, acting as a competitive inhibitor of the cannabinoid receptors CB1 and CB2[3]. Olivetol also inhibits CYP2C19 and CYP2D6 activity, with IC50s of 15.3 μM, 7.21 μM and Kis of 2.71 μM, 2.87 μM, respectively[1][2].
2,3-Dimethyl-2,6-cyclo-norbornan-3-carbonsaeure-methylester|2,3-dimethyl-2,6-cyclo-norbornane-3-carboxylic acid methyl ester
(E)-5-(3,6-Heptadienyl)dihydro-2(3H)-furanone|(??)-(E)-5-(3,6-Heptadienyl)dihydro-2(3H)-furanone
Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
cis-1,2-diethyl-4-(1-methylethylidene)-cyclohexane
3-Methoxy-4,6,6-trimethyl-1,4-cyclohexadiene-1-carbaldehyde
Butylated hydroxyanisole
CONFIDENCE standard compound; INTERNAL_ID 914; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4998; ORIGINAL_PRECURSOR_SCAN_NO 4996 CONFIDENCE standard compound; INTERNAL_ID 914; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4957; ORIGINAL_PRECURSOR_SCAN_NO 4954 CONFIDENCE standard compound; INTERNAL_ID 914; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4977; ORIGINAL_PRECURSOR_SCAN_NO 4975 CONFIDENCE standard compound; INTERNAL_ID 914; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5011; ORIGINAL_PRECURSOR_SCAN_NO 5006 CONFIDENCE standard compound; INTERNAL_ID 914; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4999; ORIGINAL_PRECURSOR_SCAN_NO 4996
2,2,7,7-tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene
Dihydroactinidiolide
(±)-Dihydroactinidiolide, an important aroma compound of black tea and tobacco, has been isolated from several plants. (±)-Dihydroactinidiolide can be formation from β-Carotene by the treatment of polyphenoloxidase, the lipoxygenase, and the xanthine oxidase[1][2]. (±)-Dihydroactinidiolide, an important aroma compound of black tea and tobacco, has been isolated from several plants. (±)-Dihydroactinidiolide can be formation from β-Carotene by the treatment of polyphenoloxidase, the lipoxygenase, and the xanthine oxidase[1][2].
(1s)-1,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-ylboronic acid
1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazine(SALTDATA: FREE)
Pyrazine,2-methoxy-5-methyl-3-(1-methylpropyl)-(9CI)
Urea, 1-methyl-3-tricyclo[3.2.1.02,4]oct-3-yl- (8CI)
Urea, 1,3-dimethyl-1-tricyclo[2.2.1.02,6]hept-3-yl- (8CI)
Urea, 1,1-dimethyl-3-tricyclo[2.2.1.02,6]hept-3-yl- (8CI)
1,2,3,4,5,6,7,8-OCTAHYDRO-NAPHTHALENE-2-CARBOXYLIC ACID
2-Methyl-N1-(2-methyl-2-propanyl)-1,2-propanediamine hydrochloride (1:1)
Pyrazine, 2,3-dihydro-2,6-dimethyl-5-pentyl- (9CI)
Pyrazine, 2,3-dihydro-2,5-dimethyl-6-pentyl- (9CI)
1-[(5-methyl-2-furyl)methyl]piperazine(SALTDATA: FREE)
5,5-dimethyl-2-propan-2-ylidenecyclohexane-1,3-dione
Benzenemethanamine, 3-amino-4-methoxy-N,N-dimethyl- (9CI)
Bicyclo[2.2.1]heptane-1-carboxylicacid, 3,3-dimethyl-2-methylene-
4,5,7,7a-Tetrahydro-4,4,7a-trimethyl-6(2H)benzofuranone
2-Octylfuran
A member of the class of furans that is furan substituted by an octyl group at position 2.
2-(Ethenyloxy)-1,7,7-trimethylbicyclo[2.2.1]heptane
1-Propanone, 1-(2-tert-butyl-2-cyclopropen-1-yl)-2,2-dimethyl-
5-{[Ethyl(methyl)amino]methyl}-2-methyl-5,6-dihydropyrimidin-4-amine
Rilmenidine
C - Cardiovascular system > C02 - Antihypertensives > C02A - Antiadrenergic agents, centrally acting > C02AC - Imidazoline receptor agonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D000322 - Adrenergic Agonists C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents Same as: D08482
[(1R,3S,4R,6S)-3-azaniumyl-2,4,5,6-tetrahydroxycyclohexyl]azanium
(R)-salsolinol(1+)
A secondary ammonium ion that is the conjugate acid of (R)-salsolinol obtained by protonation of the amino group; major species at pH 7.3.
Methyl exo-7-methylbicyclo(4.1.0)hept-2-EN-endo-7-acetate
(1R,2R,(4A)S,(8A)R)-1,2,(4A),5,6,7,8,(8A)-Octahydro-2-methylnaphthalen-1-methanol
2-tert-Butyl-4-hydroxyanisole
C26170 - Protective Agent > C275 - Antioxidant
3-tert-Butyl-4-hydroxyanisole
An aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the phenolic hydroxy group is replaced by a tert-butyl group.
methyl (4s)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
4,8a-dimethyl-1,2,3,4,5,8-hexahydronaphthalen-4a-ol
2-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)acetaldehyde
methyl 2-[(1e)-2-(prop-1-en-2-yl)cyclopentylidene]acetate
1,3-pentadiene,2,4-di-t-butyl-
{"Ingredient_id": "HBIN001285","Ingredient_name": "1,3-pentadiene,2,4-di-t-butyl-","Alias": "NA","Ingredient_formula": "C13H24","Ingredient_Smile": "CC(=CC(=C)C(C)(C)C)C(C)(C)C","Ingredient_weight": "180.33 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "41026","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "5370147","DrugBank_id": "NA"}
2(4h)-benzofuranone,5,6,7,7a-tetrahydro-4,4,7a-trimethyl-
{"Ingredient_id": "HBIN004391","Ingredient_name": "2(4h)-benzofuranone,5,6,7,7a-tetrahydro-4,4,7a-trimethyl-","Alias": "NA","Ingredient_formula": "C11H16O2","Ingredient_Smile": "CC1(CCCC2(C1=CC(=O)O2)C)C","Ingredient_weight": "180.24 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "9056","PubChem_id": "157995","DrugBank_id": "NA"}
2,5-di-tert-butylfuran
{"Ingredient_id": "HBIN004667","Ingredient_name": "2,5-di-tert-butylfuran","Alias": "NA","Ingredient_formula": "C12H20O","Ingredient_Smile": "CC(C)(C)C1=CC=C(O1)C(C)(C)C","Ingredient_weight": "180.29 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "8849","PubChem_id": "138352","DrugBank_id": "NA"}
(7aS)-4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one
{"Ingredient_id": "HBIN013057","Ingredient_name": "(7aS)-4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one","Alias": "(7aS)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one; 81800-41-1","Ingredient_formula": "C11H16O2","Ingredient_Smile": "CC1(CCCC2(C1=CC(=O)O2)C)C","Ingredient_weight": "180.24","OB_score": "36.83663917","CAS_id": "81800-41-1","SymMap_id": "SMIT03823","TCMID_id": "NA","TCMSP_id": "MOL001387","TCM_ID_id": "NA","PubChem_id": "157995","DrugBank_id": "NA"}
