Exact Mass: 110.06107159999999
Exact Mass Matches: 110.06107159999999
Found 356 metabolites which its exact mass value is equals to given mass value 110.06107159999999,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
1,3-Benzenediol
1,3-Benzenediol, also known as resorcin or m-hydroquinone, belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 1,3-Benzenediol exists in all living organisms, ranging from bacteria to humans. 1,3-Benzenediol is a creamy, hawthorn, and musty tasting compound. 1,3-Benzenediol has been detected, but not quantified, in several different foods, such as alcoholic beverages, cereals and cereal products, coffee and coffee products, eggplants, and java plums. This could make 1,3-benzenediol a potential biomarker for the consumption of these foods. 1,3-Benzenediol is a potentially toxic compound. In addition, exogenous ochronosis is associated with prolonged exposure to resorcinol . Data regarding the specific mechanisms of action of resorcinol does not appear to be readily accessible in the literature. Nevertheless, the role played by iodide ions in the irreversible inactivation of the enzymes is not yet fully elucidated . Resorcinol works by helping to remove hard, scaly, or roughened skin. In particular, it appears that resorcinol indicated for treating acne, dermatitis, or eczema in various skin care topical applications and peels revolves around the compounds ability to precipitate cutaneous proteins from the treated skin . In LPO and TPO, the resulting π-cation radical of the porphyrin can isomerize to a radical cation with the radical in an aromatic side chain of the enzyme . In vitro and in vivo studies have demonstrated that resorcinol can inhibit peroxidases in the thyroid and subsequently block the synthesis of thyroid hormones and cause goiter . Present in roasted barley, cane molasses, coffee, beer and wine. Flavouring ingredient. 1,3-Benzenediol is found in many foods, some of which are cereals and cereal products, coffee and coffee products, alcoholic beverages, and java plum. D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent
Catechol
A benzenediol comprising of a benzene core carrying two hydroxy substituents ortho to each other. Acquisition and generation of the data is financially supported in part by CREST/JST.
Hydroquinone
Hydroquinone, also benzene-1,4-diol, is an aromatic organic compound which is a type of phenol, having the chemical formula C6H4(OH)2. Its chemical structure has two hydroxyl groups bonded to a benzene ring in a para position. Hydroquinone is commonly used as a biomarker for benzene exposure. The presence of hydroquinone in normal individuals stems mainly from direct dietary ingestion, catabolism of tyrosine and other substrates by gut bacteria, ingestion of arbutin containing foods, cigarette smoking, and the use of some over-the-counter medicines. Hydroquinone is a white granular solid at room temperature and pressure. The hydroxyl groups of hydroquinone are quite weakly acidic. Hydroquinone can lose an H+ from one of the hydroxyls to form a monophenolate ion or lose an H+ from both to form a diphenolate ion. Hydroquinone has a variety of uses principally associated with its action as a reducing agent which is soluble in water. It is a major component in most photographic developers where, with the compound Metol, it reduces silver halides to elemental silver. [HMDB]. Hydroquinone is found in many foods, some of which are kai-lan, agar, red bell pepper, and jostaberry. Hydroquinone, also known as benzene-1,4-diol, is an aromatic organic compound which is a type of phenol, having the chemical formula C6H4(OH)2. Its chemical structure has two hydroxyl groups bonded to a benzene ring in a para position. Hydroquinone is commonly used as a biomarker for benzene exposure. The presence of hydroquinone in normal individuals stems mainly from direct dietary ingestion, catabolism of tyrosine and other substrates by gut bacteria, ingestion of arbutin-containing foods, cigarette smoking, and the use of some over-the-counter medicines. Hydroquinone is a white granular solid at room temperature and pressure. The hydroxyl groups of hydroquinone are quite weakly acidic. Hydroquinone can lose an H+ from one of the hydroxyls to form a monophenolate ion or lose an H+ from both to form a diphenolate ion. Hydroquinone has a variety of uses principally associated with its action as a reducing agent which is soluble in water. It is a major component of most photographic developers where, with the compound Metol, it reduces silver halides to elemental silver. D020011 - Protective Agents > D011837 - Radiation-Protective Agents D020011 - Protective Agents > D000975 - Antioxidants D009676 - Noxae > D009153 - Mutagens D - Dermatologicals
Imidazole-4-acetaldehyde
Imidazole-4-acetaldehyde is a naturally occurring aldehyde metabolite of histamine formed by the action of histaminase (E.C. 1.4.3.6), and can be synthesized by oxidation of histidine. Aldehyde dehydrogenase (EC 1.2.1.3) is the only enzyme in the human liver capable of catalyzing dehydrogenation of aldehydes arising via monoamine, diamine, and plasma amine oxidases. NAD-linked dehydrogenation of short chain aliphatic aldehydes has been found in virtually every organ of the mammalian body. Imidazole-4-acetaldehyde is a good substrate for all aldehyde dehydrogenase isozymes. Experimentally, the prebiotic formation of histidine has been accomplished by the reaction of erythrose with formamidine followed by a Strecker synthesis. Imidazole-4-acetaldehyde could have been converted to histidine on the primitive earth by a Strecker synthesis, and several prebiotic reactions could convert imidazole-4-glycol and imidazole-4-ethanol to imidazole-4-acetaldehyde. (PMID: 2071588, 2957640, 11536478). Imidazole-4-acetaldehyde is a member of the class of compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. Imidazole-4-acetaldehyde is soluble (in water) and a very weakly acidic compound (based on its pKa). Imidazole-4-acetaldehyde can be found in a number of food items such as wild celery, alaska wild rhubarb, orange bell pepper, and common beet, which makes imidazole-4-acetaldehyde a potential biomarker for the consumption of these food products. In humans, imidazole-4-acetaldehyde is involved in the histidine metabolism. Imidazole-4-acetaldehyde is also involved in histidinemia, which is a metabolic disorder. COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
5-Methyl-2-furancarboxaldehyde
5-Methyl-2-furancarboxaldehyde, also known as 5-methyl-2-furfural or 2-formyl-5-methylfuran, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 5-Methyl-2-furancarboxaldehyde is an almond, burnt sugar, and caramel tasting compound. 5-methyl-2-furancarboxaldehyde has been detected, but not quantified, in several different foods, such as green bell peppers, red bell peppers, pepper (c. frutescens), orange bell peppers, and pepper (c. annuum). This could make 5-methyl-2-furancarboxaldehyde a potential biomarker for the consumption of these foods. Isolated from brown algae and other plant sources, doubtless as a secondary production from saccharides. Flavouring ingredient. 5-Methyl-2-furancarboxaldehyde is found in many foods, some of which are pepper (c. frutescens), yellow bell pepper, red bell pepper, and pepper (c. annuum).
Glycerol alpha-monochlorohydrin
Glycerol alpha-monochlorohydrin is found in herbs and spices. By-product of vegetable protein hydrolysed by HCl. Identified in some soy sauce product D010575 - Pesticides > D002629 - Chemosterilants D016573 - Agrochemicals
Pyrocatechol
Pyrocatechol, often known as catechol or benzene-1,2-diol, is a benzenediol, with formula C6H4(OH)2. It was first prepared in 1839 by H. Reinsch by distilling catechin (the juice of Mimosa catechu). This colourless compound occurs naturally, but about 20000 tons are manufactured each year, mainly as precursors to pesticides, flavors, and fragrances. Its sulfonic acid is often present in the urine of many mammals. Small amounts of catechol occur naturally in fruits and vegetables, along with the enzyme polyphenol oxidase. Upon mixing the enzyme with the substrate and exposure to oxygen (as when a potato or apple is cut), the colorless catechol oxidizes to reddish-brown benzoquinone derivatives. The enzyme is inactivated by adding an acid, such as lemon juice, or by refrigeration. Excluding oxygen also prevents the browning reaction. Catechol melts at 28 °C and boils at 250 °C. It is employed in medicine as an expectorant. The dimethyl ether or veratrol is also used in medicine. Many other pyrocatechin derivatives have been suggested for therapeutic application. Pyrocatechol has also been found to be a microbial metabolite in Escherichia, Mycobacterium and Pseudomonas (PMID:19300498; PMID:25281236). Constituent of variety foodstuffs especies coffee, cocoa, bread crust, roasted malt and beer; Isolated from various plant sources and by hydrolysis of tannins (CCD). 1,2-Benzenediol is found in many foods, some of which are chervil, black raspberry, swede, and wasabi. CONFIDENCE standard compound; INTERNAL_ID 120
(E,Z)-2,4-Heptadienal
(E,Z)-2,4-Heptadienal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
3-Methyl-2-cyclohexen-1-one
3-Methyl-2-cyclohexen-1-one is a flavouring ingredien Flavouring ingredient
(E,E)-2,4-Hexadienedial
(E,E)-2,4-Hexadienedial is found in cereals and cereal products. (E,E)-2,4-Hexadienedial is a stress metabolite isolated from the leaves of the pseudocereal Chenopodium albu
Benzenethiol
Benzenethiol is a flavouring agent Thiophenol is a chemical compound with the formula C6H5SH, and sometimes abbreviated as PhSH. The foul-smelling liquid is the principal aromatic thiol. The chemical structures of thiophenols are analogous to phenols except the oxygen atom in the hydroxyl group (-OH) bonded to the aromatic ring is replaced by a sulfur atom. The prefix thio- implies a sulfur-containing compound and when used before a root word name for a compound which would normally contain an oxygen atom, thio- commonly means that the oxygen atom is replaced by a sulfur atom. Thiophenols also describes a class of compounds formally derived from thiophenol itself. All have a sulfhydryl group (-SH) covalently bonded to an aromatic ring. The organosulfur ligand in medicine merthiolate is a thiophenol. D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics Flavouring agent
2,3,5-Trimethylfuran
2,3,5-Trimethylfuran is found in coffee and coffee products. 2,3,5-Trimethylfuran is organoleptic compound occurring in coffee arom
2-Propylfuran
2-Propylfuran is found in fruits. 2-Propylfuran is a constituent of volatile components of heated peanut oil, apricot, plum and carob bean (Ceratonia siliqua). Constituent of volatile components of heated peanut oil, apricot, plum and carob bean (Ceratonia siliqua). 2-Propylfuran is found in pulses, nuts, and fruits.
2-Isopropylfuran
2-Isopropylfuran is found in coffee and coffee products. 2-Isopropylfuran is a constituent of carob (Ceratonia siliqua), coffee and Chinese quince fruit (Chaenomeles speciosa) aromas. Constituent of carob (Ceratonia siliqua), coffee and Chinese quince fruit (Chaenomeles speciosa) aromas. 2-Isopropylfuran is found in coffee and coffee products and fruits.
2-Acetylfuran
2-Acetylfuran, also known as 2-furylethanone or 2-acetofurone, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R, where R = aryl group and R=alkyl group. 2-Acetylfuran is a sweet, almond, and balsamic tasting compound. 2-Acetylfuran is found, on average, in the highest concentration within kohlrabis. 2-Acetylfuran has also been detected, but not quantified, in several different foods, such as green vegetables, alcoholic beverages, cereals and cereal products, white mustards, and green bell peppers. Present in cooked apple, morello cherry, wine grapes, peach, strawberry, plum, rabbiteye blueberry, asparagus, kohlrabi, baked potato, pineapple, bread products, rice, yoghurt, wines, soybean, black tea and calamus (European origin). Contributes to aroma of many foods and beverages. It is used in flavour compositions. 2-Acetylfuran is found in many foods, some of which are orange bell pepper, brassicas, pepper (c. annuum), and fruits. 2-Acetylfuran (2-Furyl methyl ketone), an important flavour compound or intermediate in foods, is isolated from essential oils, sweet corn products, fruits and flowers. 2-Acetylfuran also can be formed from glucose and glycine by Maillard reaction. 2-Acetylfuran can be used to synthesis Cefuroxime[1][2].
Methoxypyrazine
Methoxypyrazine is found in animal foods. Methoxypyrazine is a flavouring agent. Methoxypyrazine is present in cooked beef and cocoa Methoxypyrazines are a class of chemical compounds that produce odors. The odors may be desirable, as in the case of certain wines, or undesirable, as in the case of the Asian Lady Beetle which produces isopropyl methoxy pyrazine (IPMP). They have also been identified as additives in cigarette manufacture. Detection thresholds are very low, typically near 2 parts per trillion (1 ng/L). Methoxypyrazines are a class of chemical compounds that produce odors. The odors may be desirable, as in the case of certain wines, or undesirable, as in the case of the Asian Lady Beetle which produces isopropyl methoxy pyrazine (IPMP). They have also been identified as additives in cigarette manufacture. Detection thresholds are very low, typically near 2 parts per trillion (1 ng/L). Methoxypyrazine is found in cocoa and cocoa products and animal foods.
1,3-Octadiene
1,3-Octadiene is found in pulses. 1,3-Octadiene is a constituent of Glycine max (soybean). Constituent of Glycine max (soybean). 1,3-Octadiene is found in pulses.
3-Hydroxy-4-aminopyridine
3-Hydroxy-4-aminopyridine is a metabolite of dalfampridine. 4-Aminopyridine (fampridine, USAN dalfampridine) is an organic compound with the chemical formula C5H4N–NH2. The molecule is one of the three isomeric amines of pyridine. It is used primarily as a research tool, in characterizing subtypes of potassium channel, and has also been used to manage some of the symptoms of multiple sclerosis, and is indicated for symptomatic improvement of walking in adults with several variations of the disease. (Wikipedia) 3-Hydroxy-4-aminopyridine is an endogenous metabolite.
2-(Methylenebutyl)-cyclopropane
2-(Methylenebutyl)-cyclopropane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
2,4-Octadiene
2,4-Octadiene belongs to the class of organic compounds known as alkadienes. These are hydrocarbons that contain exactly two carbon-to-carbon double bonds.
Dimethylhexa-1,4-diene
Dimethylhexa-1,4-diene belongs to the class of organic compounds known as alkadienes. These are hydrocarbons that contain exactly two carbon-to-carbon double bonds.
2,5-Dimethyl-2,4-hexadiene
2,5-Dimethyl-2,4-hexadiene belongs to the class of organic compounds known as alkadienes. These are hydrocarbons that contain exactly two carbon-to-carbon double bonds.
(E,E)-2,4-heptadienal
2,4-Heptadienal or (E,E)-2,4-heptadienal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, 2,4-heptadienal is considered to be a fatty aldehyde. 2,4-heptadienal is also known as polyunsaturated aldehyde. These compounds are classified by an aldehyde group covalently bound to long carbon chains containing two or more carbon-carbon double bonds. 2,4-heptadienal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2,4-heptadienal is an aldehydic, cake, and cinnamon tasting compound. 2,4-heptadienal has been detected, but not quantified in, several different foods, such as evergreen blackberries, cabbages, broccoli, corns, and tortilla chips. This could make 2,4-heptadienal a potential biomarker for the consumption of these foods. 2,4-heptadienal is also used as a flavoring additive in cigarettes.
(5Z)-5-ethylidenefuran-2(5H)-one|(Z)-5-Ethylidene-2(5H)-furanone|(Z)-5-ethylidene-2(5H)furanone
Resorcine
D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent
FAL 7:2
(E,E)-hepta-2,4-dienal is a heptadienal in which the two double bonds are located at positions 2 and 4 (the E,E-geoisomer). It has a role as a flavouring agent. 2,4-Heptadienal is a natural product found in Vaccinium macrocarpon, Vaccinium vitis-idaea, and other organisms with data available.
4,4-dimethylcyclopent-2-enone
4,4-Dimethyl-2-cyclopenten-1-one is a natural product found in Perilla frutescens with data available. 4,4-Dimethyl-2-cyclopenten-1-one, a natural compound from Apocyniveneti Folium, displays higher tumor-specific cytotoxicity[1]. 4,4-Dimethyl-2-cyclopenten-1-one, a natural compound from Apocyniveneti Folium, displays higher tumor-specific cytotoxicity[1].
5-Methyl-2-furancarboxaldehyde
5-Methyl-2-furancarboxaldehyde, also known as 5-methyl-2-furfural or 2-formyl-5-methylfuran, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 5-Methyl-2-furancarboxaldehyde is an almond, burnt sugar, and caramel tasting compound. 5-methyl-2-furancarboxaldehyde has been detected, but not quantified, in several different foods, such as green bell peppers, red bell peppers, pepper (c. frutescens), orange bell peppers, and pepper (c. annuum). This could make 5-methyl-2-furancarboxaldehyde a potential biomarker for the consumption of these foods. 5-methyl-2-furaldehyde is a member of furans and an aldehyde. It has a role as a Maillard reaction product, a human metabolite, an EC 2.2.1.6 (acetolactate synthase) inhibitor and a flavouring agent. 5-Methylfurfural is a natural product found in Campsis grandiflora, Castanopsis cuspidata, and other organisms with data available. 5-methyl-2-furancarboxaldehyde is a metabolite found in or produced by Saccharomyces cerevisiae. Isolated from brown algae and other plant sources, doubtless as a secondary production from saccharides. Flavouring ingredient. 5-Methyl-2-furancarboxaldehyde is found in many foods, some of which are pepper (c. frutescens), yellow bell pepper, red bell pepper, and pepper (c. annuum).
Acetylfuran
2-Acetylfuran (2-Furyl methyl ketone), an important flavour compound or intermediate in foods, is isolated from essential oils, sweet corn products, fruits and flowers. 2-Acetylfuran also can be formed from glucose and glycine by Maillard reaction. 2-Acetylfuran can be used to synthesis Cefuroxime[1][2].
Thiofenol
D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics
aminoguanidine hydrochloride
C471 - Enzyme Inhibitor > C29574 - Nitric Oxide Synthase Inhibitor D004791 - Enzyme Inhibitors
Sodium butyrate
D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists C471 - Enzyme Inhibitor > C1946 - Histone Deacetylase Inhibitor C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent
1H-Imidazole-4-carbonitrile,5-amino-4,5-dihydro-(9CI)
(4E)-2,3-dimethylhexa-1,4-diene
An alkadiene that is hexa-1,4-diene substituted by methyl groups at positions 2 and 3 respectively.
Artra
D020011 - Protective Agents > D011837 - Radiation-Protective Agents D020011 - Protective Agents > D000975 - Antioxidants D009676 - Noxae > D009153 - Mutagens D - Dermatologicals
2,4-Heptadienal
(E,E)-hepta-2,4-dienal is a heptadienal in which the two double bonds are located at positions 2 and 4 (the E,E-geoisomer). It has a role as a flavouring agent. 2,4-Heptadienal is a natural product found in Camellia sinensis, Perilla frutescens
Acnomel
D - Dermatologicals > D10 - Anti-acne preparations > D10A - Anti-acne preparations for topical use S - Sensory organs > S01 - Ophthalmologicals > S01A - Antiinfectives C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent
(E,Z)-2,4-Heptadienal
2,4-heptadienal is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, 2,4-heptadienal is considered to be a fatty aldehyde lipid molecule. 2,4-heptadienal is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2,4-heptadienal is a cinnamon and hazelnut tasting compound found in kohlrabi, which makes 2,4-heptadienal a potential biomarker for the consumption of this food product. (E,Z)-2,4-Heptadienal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
3-Chloro-1,2-propanediol
D010575 - Pesticides > D002629 - Chemosterilants D016573 - Agrochemicals
Imidazole-4-acetaldehyde
COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Thiophenol
D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics
2-Acetylfuran
2-Acetylfuran (2-Furyl methyl ketone), an important flavour compound or intermediate in foods, is isolated from essential oils, sweet corn products, fruits and flowers. 2-Acetylfuran also can be formed from glucose and glycine by Maillard reaction. 2-Acetylfuran can be used to synthesis Cefuroxime[1][2].
2-Ethyl-5-methylfuran
A member of the class of furans that is furan in which the hydrogens at positions 2 and 5 are replaced by ethyl and methyl groups, respectively.
3-Hydroxy-4-aminopyridine
3-Hydroxy-4-aminopyridine is an endogenous metabolite.
1-Ethyl-2-methylcyclopentene
{"Ingredient_id": "HBIN002528","Ingredient_name": "1-Ethyl-2-methylcyclopentene","Alias": "NA","Ingredient_formula": "C8H14","Ingredient_Smile": "CCC1=C(CCC1)C","Ingredient_weight": "110.2 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "39176","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "88243","DrugBank_id": "NA"}
1-ethyl-cyclohexene
{"Ingredient_id": "HBIN002535","Ingredient_name": "1-ethyl-cyclohexene","Alias": "NA","Ingredient_formula": "C8H14","Ingredient_Smile": "CCC1=CCCCC1","Ingredient_weight": "110.2 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "9204","PubChem_id": "73937","DrugBank_id": "NA"}
1-methyl-phenol
{"Ingredient_id": "HBIN002811","Ingredient_name": "1-methyl-phenol","Alias": "NA","Ingredient_formula": "C7H10O","Ingredient_Smile": "CC1(CC=CC=C1)O","Ingredient_weight": "110.15 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "34734","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "22915515","DrugBank_id": "NA"}
2, 3 , 3-trimethyl-1 , 4-pentadiene
{"Ingredient_id": "HBIN003846","Ingredient_name": "2, 3 , 3-trimethyl-1 , 4-pentadiene","Alias": "NA","Ingredient_formula": "C8H14","Ingredient_Smile": "CC(=C)C(C)(C)C=C","Ingredient_weight": "110.2 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40712","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "136569","DrugBank_id": "NA"}
2,3,4-trimethyl-1,4-pentadiene
{"Ingredient_id": "HBIN003896","Ingredient_name": "2,3,4-trimethyl-1,4-pentadiene","Alias": "NA","Ingredient_formula": "C8H14","Ingredient_Smile": "CC(C(=C)C)C(=C)C","Ingredient_weight": "110.2 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "8978","PubChem_id": "522437","DrugBank_id": "NA"}
2,4-Hexadiene, 3,4-dimethyl-, (E,Z)-
{"Ingredient_id": "HBIN004394","Ingredient_name": "2,4-Hexadiene, 3,4-dimethyl-, (E,Z)-","Alias": "(2E,4Z)-3,4-dimethylhexa-2,4-diene; 2417-88-1; (E),(Z)-(CH3CH=C(CH3))2","Ingredient_formula": "C8H14","Ingredient_Smile": "CC=C(C)C(=CC)C","Ingredient_weight": "110.2","OB_score": "51.82150242","CAS_id": "2417-88-1","SymMap_id": "SMIT11800","TCMID_id": "NA","TCMSP_id": "MOL010815","TCM_ID_id": "NA","PubChem_id": "5368977","DrugBank_id": "NA"}
2- acetylfurfun
{"Ingredient_id": "HBIN005134","Ingredient_name": "2- acetylfurfun","Alias": "NA","Ingredient_formula": "C6H6O2","Ingredient_Smile": "CC(=O)C1=CC=CO1","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "32292","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2-Cyclohexene-1,4-dione
{"Ingredient_id": "HBIN005480","Ingredient_name": "2-Cyclohexene-1,4-dione","Alias": "NA","Ingredient_formula": "C6H6O2","Ingredient_Smile": "C1CC(=O)C=CC1=O","Ingredient_weight": "110.11 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40717","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "138275","DrugBank_id": "NA"}
3-Cyclopentene-1-acetaldehyde
{"Ingredient_id": "HBIN008410","Ingredient_name": "3-Cyclopentene-1-acetaldehyde","Alias": "NA","Ingredient_formula": "C7H10O","Ingredient_Smile": "C1C=CCC1CC=O","Ingredient_weight": "110.15 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "36565","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "11804701","DrugBank_id": "NA"}
3-ethyl-cyclohexene
{"Ingredient_id": "HBIN008528","Ingredient_name": "3-ethyl-cyclohexene","Alias": "NA","Ingredient_formula": "C8H14","Ingredient_Smile": "CCC1CCCC=C1","Ingredient_weight": "110.2 g/mol","OB_score": "44.87040609","CAS_id": "NA","SymMap_id": "SMIT07688","TCMID_id": "NA","TCMSP_id": "MOL006007","TCM_ID_id": "NA","PubChem_id": "137724","DrugBank_id": "NA"}
4-methyl-1,4-Heptadiene
{"Ingredient_id": "HBIN010657","Ingredient_name": "4-methyl-1,4-Heptadiene","Alias": "NA","Ingredient_formula": "C8H14","Ingredient_Smile": "CCC=C(C)CC=C","Ingredient_weight": "110.2 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40982","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "5362810","DrugBank_id": "NA"}
Bicyclo[3.1.1]hept-3-en-2-ol
{"Ingredient_id": "HBIN018435","Ingredient_name": "Bicyclo[3.1.1]hept-3-en-2-ol","Alias": "NA","Ingredient_formula": "C7H10O","Ingredient_Smile": "C1C2CC1C(C=C2)O","Ingredient_weight": "110.15 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "36568","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "314195","DrugBank_id": "NA"}
Bicyclo[3.1.1]heptan-2-one
{"Ingredient_id": "HBIN018436","Ingredient_name": "Bicyclo[3.1.1]heptan-2-one","Alias": "NA","Ingredient_formula": "C7H10O","Ingredient_Smile": "C1CC(=O)C2CC1C2","Ingredient_weight": "110.15 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "36566","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "548958","DrugBank_id": "NA"}
Bicyclo[3.1.1]heptan-3-one
{"Ingredient_id": "HBIN018438","Ingredient_name": "Bicyclo[3.1.1]heptan-3-one","Alias": "NA","Ingredient_formula": "C7H10O","Ingredient_Smile": "C1C2CC1CC(=O)C2","Ingredient_weight": "110.15 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "36569","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "12852568","DrugBank_id": "NA"}