Exact Mass: 114.0919
Exact Mass Matches: 114.0919
Found 500 metabolites which its exact mass value is equals to given mass value 114.0919,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
N-Nitrosopiperidine
CONFIDENCE standard compound; EAWAG_UCHEM_ID 3453 D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens
Heptanal
Heptanal, also known as enanthal or N-heptaldehyde, 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, heptanal is considered to be a fatty aldehyde lipid molecule. It is a colourless liquid with a strong fruity odor, which is used as precursor to components in perfumes and lubricants. Heptanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Heptanal exists in all eukaryotes, ranging from yeast to humans. Heptanal is an aldehydic, citrus, and fat tasting compound. heptanal is found, on average, in the highest concentration in a few different foods, such as corns, tea, and sweet oranges and in a lower concentration in lemons, wild carrots, and carrots. heptanal has also been detected, but not quantified, in several different foods, such as horned melons, common beets, dills, red bell peppers, and malus (crab apple). This could make heptanal a potential biomarker for the consumption of these foods. The formation of heptanal in the fractional distillation of castor oil was already described in 1878. The large-scale production is based on the pyrolytic cleavage of ricinoleic acid ester (Arkema method) and on the hydroformylation of 1-hexene with rhodium 2-ethylhexanoate as a catalyst upon addition of some 2-ethylhexanoic acid (Oxea method):Heptanal naturally occurs in the essential oils of ylang-ylang (Cananga odorata), clary sage (Salvia sclarea), lemon (Citrus x limon), bitter orange (Citrus x aurantium), rose (Rosa) and hyacinth (Hyacinthus). Heptanal is a potentially toxic compound. Heptanal has been found to be associated with several diseases such as ulcerative colitis, crohns disease, uremia, and nonalcoholic fatty liver disease; also heptanal has been linked to the inborn metabolic disorders including celiac disease. The compound has a flash point of 39.5 °C. The explosion range is between 1.1\\% by volume as the lower explosion limit (LEL) and 5.2\\% by volume as the upper explosion limit. Heptanal or heptanaldehyde is an alkyl aldehyde. Full hydrogenation provides the branched primary alcohol 2-pentylnonan-1-ol, also accessible from the Guerbet reaction from heptanol. A by-product of the given reaction is the unpleasant rancid smelling (Z)-2-pentyl-2-nonenal. Heptanal forms flammable vapor-air mixtures. Heptanal is a flammable, slightly volatile colorless liquid of pervasive fruity to oily-greasy odor, which is miscible with alcohols and practically insoluble in water. Heptanal reacts with benzaldehyde in a Knoevenagel reaction under basic catalysis with high yield and selectivity (> 90\\%) to alpha-pentylcinnamaldehyde (also called jasmine aldehyde because of the typical jasmine odor), which is mostly used in many fragrances as a cis/trans isomer mixture. Found in essential oils of ylang-ylang, clary sage, California orange, bitter orange and others. Flavouring agent
2-Heptanone
2-Heptanone, also known as butylacetone or heptan-2-one, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-heptanone is considered to be an oxygenated hydrocarbon lipid molecule. 2-Heptanone is a ketone with the molecular formula C7H14O. 2-Heptanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2-Heptanone exists in all living species, ranging from bacteria to humans. 2-Heptanone is a sweet, cinnamon, and coconut tasting compound. 2-Heptanone is found, on average, in the highest concentration within a few different foods, such as corns, cow milk, and peppermints. 2-Heptanone has also been detected, but not quantified in several different foods, such as tarragons, blackberries, tortilla chips, ceylon cinnamons, and evergreen blackberries. 2-Heptanone is one of the metabolites of n-heptane found in the urine of employees exposed to heptane in shoe and tire factories. 2-Heptanone, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, nonalcoholic fatty liver disease, crohns disease, and hepatic encephalopathy; 2-heptanone has also been linked to the inborn metabolic disorder celiac disease. It is a colorless to white liquid with a banana-like, fruity odor. Present in apple, morello cherry, feijoa fruit, grapes, quince, clove bud, cheeses, wines, black tea, raw shrimp, Ceylon cinnamon, rancid coconut oil and other foodstuffsand is also a minor constituent of plant oils. Flavour ingredient
epsilon-Caprolactone
ε-Caprolactone, also known simply as caprolactone, is a compound belonging to the family of compounds known as lactones. Lactones are cyclic esters of hydroxyl carboxylic acids, wherein the functional group has become part of a ring structure with carbon atoms. Caprolactone consists of a seven membered ring derived from the cyclization of caproic acid. As a monomer it used in the production of highly specialized plastics and polymers. Caprolactone is produced by the Baeyer-Villiger oxidation of cyclohexanone with peracetic acid, and was used previously (until economically inviable) as a precursor in the production of caprolactam. Several other caprolactone isomers are known. These isomers include α-, β-, γ-, and δ-caprolactones. All are chiral. (R)-γ-caprolactone is a component of floral scents and of the aromas of some fruits and vegetables (Journal of Agricultural and Food Chemistry. 37: 413–418), while δ-caprolactone is found in heated milk fat (Journal of Dairy Science. 48 (5): 615–616).
2-Methyl-4-pentenoic acid
2-Methyl-4-pentenoic acid is a branched-chain fatty acid. (±)-2-Methyl-4-pentenoic acid is a flavouring ingredien It is used as a food additive . 2-Methyl-4-pentenoic Acid is an organic acid. 2-Methyl-4-pentenoic Acid is an organic acid.
Gamma-Caprolactone
Gamma-Caprolactone, also known as 4-ethyl-4-butanolide or 4-hexanolide, belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Thus, Gamma-caprolactone is considered to be a fatty ester lipid molecule. Gamma-Caprolactone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Gamma-Caprolactone exists in all eukaryotes, ranging from yeast to humans. Outside of the human body, Gamma-caprolactone has been detected, but not quantified in several different foods, such as potato, cereals and cereal products, pomes, alcoholic beverages, and fruits. It is occasionally found as a volatile component of human urine. In some cases differences up to an order of magnitude are observed. It has been also found in the polar fraction of human blood. Gamma-caprolactone is a gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. It has a role as a human blood serum metabolite. gamma-Caprolactone is a natural product found in Psidium guajava, Polygala senega, and other organisms with data available. 4-Hexanolide is a metabolite found in or produced by Saccharomyces cerevisiae. A gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. γ-Hexalactone is a gamma-lactone found in ripe fruits. γ-Hexalactone induces DNA damage and acts a substrate of paraoxonase 1 (PON1)[1][2][3]. γ-Hexalactone is a gamma-lactone found in ripe fruits. γ-Hexalactone induces DNA damage and acts a substrate of paraoxonase 1 (PON1)[1][2][3].
3-Hexenoic acid
(Z)-3-Hexenoic acid is a flavouring ingredient; Isol from black tea var. assamica [CCD]. Flavouring ingredient; Isol from black tea variety assamica [CCD]
2,4-Dimethyl-3-pentanone
2,4-Dimethyl-3-pentanone is isolated from lavender oil (Lavendula officinalis hybrid
trans-Hex-2-enoic acid
trans-Hex-2-enoic acid is fatty acid formed by the action of fatty acid synthases from acetyl-CoA and malonyl-CoA precursors. It is involved in the pathway, fatty acid biosynthesis. Specifically, it is the product of reaction between (R)-3-Hydroxyhexanoic acid and fatty-acid Synthase.
4-Methyl-2,3-pentanedione
4-Methyl-2,3-pentanedione is a flavouring ingredient. It is found in many foods, some of which are alcoholic beverages, coffee and coffee products, crustaceans, and cereals and cereal products. 4-Methyl-2,3-pentanedione is found in alcoholic beverages. 4-Methyl-2,3-pentanedione is a flavouring ingredient. 4-Methyl-2,3-pentanedione is present in beer, malt, krill and coffe
4-Methyl-2-pentenoic acid
4-Methyl-2-pentenoic acid is found in alcoholic beverages. 4-Methyl-2-pentenoic acid is isolated from hop Isolated from hops. 4-Methyl-2-pentenoic acid is found in alcoholic beverages.
2-Methyl-2-pentenoic acid
2-Methyl-2-pentenoic acid is a flavouring ingredien Flavouring ingredient
delta-Hexanolactone
delta-Hexanolactone is the lactone of 5-hydroxyhexanoic acid. Lactones are internal esters that exist in equilibrium between their closed (lactone) and open (hydroxy acid) forms in an aqueous environment. The lactone/hydroxy acid ratio at equilibrium is pH-dependent, with the closed form being favored at lower pH values, and can be greatly influenced by structural features of the lactone such as the ring size, substituents on the ring and the presence of double bonds within the ring. Many drugs and endogenous compounds are lactones or hydroxy acids and an enzyme capable of catalyzing the interchange between the open and closed forms in vivo could have pronounced effects upon their biological activity and/or distribution. delta-Hexanolactone is the substrate of paraoxonases (PON) in humans. Human PON1 hydrolyzes over 30 different lactones (cyclic esters) and catalyzes the reverse reaction (lactonization) of a broad range of hydroxy acids. Hydroxy acid lactonization or lactone hydrolysis is catalyzed until equilibrium between the open and closed forms is reached (PMID: 15772423, 12963475, 12963475).
3-Methylcyclohexanol
3-Methylcyclohexanol is found in fats and oils. 3-Methylcyclohexanol is isolated from oil of Mentha pulegium (European pennyroyal) (prob. as trans-form
Ethyl crotonate
Ethyl crotonate is found in alcoholic beverages. Ethyl crotonate is a component of strawberry aroma, guava fruit and peel (Psidium guajava), pineapple, yellow passion fruit and other fruits. Also present in white wine and mussels. Ethyl crotonate is a flavouring ingredient. Component of strawberry aroma, guava fruit and peel (Psidium guajava), pineapple, yellow passion fruit and other fruitsand is) also present in white wine and mussels. Flavouring ingredient. Ethyl crotonate is found in alcoholic beverages, mollusks, and fruits.
3-Amino-2-piperidone
3-Amino-2-piperidone is a delta-lactam of ornithine. It is found in the urine of patients with hyperornithinemia (PMID 679477), due to Ornithine keto acid aminotransferase (EC 2.6.1.13) deficiency (OMIM 258870). [HMDB] 3-Amino-2-piperidone is a delta-lactam of ornithine. It is found in the urine of patients with hyperornithinemia (PMID 679477), due to Ornithine keto acid aminotransferase (EC 2.6.1.13) deficiency (OMIM 258870). 3-aminopiperidine-2-one is a metabolite from all living organisms. 3-aminopiperidine-2-one is a delta-lactam that is 2-piperidone substituted at position 3 by an amino group.
3-Heptanone
3-Heptanone is found in spearmint. 3-Heptanone is a flavouring ingredien Flavouring ingredient. 3-Heptanone is found in spearmint.
Ethyl isobutyl ketone
Ethyl isobutyl ketone is a volatile organic compound (VOC). Ethyl isobutyl ketone is occasionally found as a volatile component of normal human biofluids. It is a component of the feces in about 25\\% of the normal population. Volatile organic compounds from feces have the potential to help in the diagnosis of gastrointestinal disease. (PMID: 5556886, 17314143) [HMDB] Ethyl isobutyl ketone is a volatile organic compound (VOC). Ethyl isobutyl ketone is occasionally found as a volatile component of normal human biofluids. It is a component of the feces in about 25\\% of the normal population. Volatile organic compounds from feces have the potential to help in the diagnosis of gastrointestinal disease. (PMID: 5556886, 17314143).
(2R,4Z)-4-Hepten-2-ol
(2S,4Z)-4-Hepten-2-ol is found in fruits. (2S,4Z)-4-Hepten-2-ol is found in bananas. Found in bananas
4-Heptanone
4-Heptanone, also known as dipropyl ketone or 4-oxoheptane, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 4-heptanone is considered to be an oxygenated hydrocarbon lipid molecule. 4-Heptanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 4-Heptanone is a sweet, cheese, and cognac tasting compound. With regards to humans, 4-Heptanone has been found to be associated with several diseases such as kidney disease, perillyl alcohol administration for cancer treatment, pervasive developmental disorder not otherwise specified, and autism; 4-heptanone has also been linked to the inborn metabolic disorder celiac disease. Flavouring ingredient
5-Methyl-2-hexanone
5-Methyl-2-hexanone, also known as methyl isoamyl ketone or MIAK, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 5-Methyl-2-hexanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 5-methyl-2-hexanone is considered to be an oxygenated hydrocarbon lipid molecule. 5-Methyl-2-hexanone has been detected, but not quantified, in a few different foods, such as eggs, fruits, and tea. This could make 5-methyl-2-hexanone a potential biomarker for the consumption of these foods. Volatile component in fruit pulp of papaya (Carica papaya), black tea aroma and in cooked beef and egg aroma. 5-Methyl-2-hexanone is found in many foods, some of which are eggs, animal foods, fruits, and tea.
2-Methyl-3-hexanone
2-Methyl-3-hexanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
(±)-2-Methylhexanal
(±)-2-Methylhexanal is found in herbs and spices. (±)-2-Methylhexanal is a minor component of the essential oil of lemon balm, Melissa officinalis. Minor component of the essential oil of lemon balm, Melissa officinalis. (±)-2-Methylhexanal is found in tea and herbs and spices.
2,3-Hexanedione
Constituent of coffee, peach, roast chicken, beer, shoyu and clam. Flavour ingredient. 2,3-Hexanedione is found in many foods, some of which are animal foods, alcoholic beverages, coffee and coffee products, and pulses. 2,3-Hexanedione is found in alcoholic beverages. 2,3-Hexanedione is a constituent of coffee, peach, roast chicken, beer, shoyu and clam. 2,3-Hexanedione is a flavour ingredient
5-Oxohexanal
5-Oxohexanal is found in pulses. Poss. obtained from soya. Poss. obtained from soya. 5-Oxohexanal is found in pulses.
2-Methyl-3-pentenoic acid
2-Methyl-3-pentenoic acid is a flavouring ingredien Flavouring ingredient
3-Methylhexanal
3-Methylhexanal is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Prenyl formate
Prenyl formate 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-Ethoxy-3-methyl-2-butene
1-Ethoxy-3-methyl-2-butene is a flavouring ingredient. Flavouring ingredient
Methyl 4-pentenoate
Methyl 4-pentenoate 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-Methylcyclohexanol
Methylenecyclohexane is a very useful compound in organic syntheses. It can be produced by a Wittig reaction or a Tebbe reaction from cyclohexanone, or as a side product of the dehydration of 2-methylcyclohexanol into 1-methylcyclohexene. (Wikipedia)
N-Mononitrosopiperazine
N-Mononitrosopiperazine is a metabolite of piperazine. Piperazine is an organic compound that consists of a six-membered ring containing two opposing nitrogen atoms. Piperazine exists as small alkaline deliquescent crystals with a saline taste. The piperazines are a broad class of chemical compounds, many with important pharmacological properties, which contain a core piperazine functional group. (Wikipedia)
Dihydro-4,4-dimethyl-2(3H)-furanone
Dihydro-4,4-dimethyl-2(3H)-furanone belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
Hexenoic acid
Hexenoic acid, also known as a,b-hexenoate or alpha,beta-hexenoic acid, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Hexenoic acid is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Hexenoic acid can be found in tea, which makes hexenoic acid a potential biomarker for the consumption of this food product.
(+/-)-1-Hepten-3-ol
(+/-)-1-hepten-3-ol is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R) (R,R=alkyl, aryl) (+/-)-1-hepten-3-ol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (+/-)-1-hepten-3-ol is an acrylate, green, and metallic tasting compound found in pot marjoram, which makes (+/-)-1-hepten-3-ol a potential biomarker for the consumption of this food product.
1,3-Dimethyl-2-imidazolidinone
CONFIDENCE standard compound; INTERNAL_ID 2486
4-methylpent-3-enoic acid
A methyl-branched chain fatty acid that is pent-3-enoic acid substituted by a methyl group at position 4.
Lactone-(Z)-5-Hydroxy-3-methyl-2-pentenoic acid|Lactone-5-Hydroxy-3-methyl-2-pentenoic-acid, 9CI
Acetonylacetone
A diketone that is hexane substituted by oxo groups at positions 2 and 5. It is a toxic metabolite of hexane and of 2-hexanone D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D009676 - Noxae > D009498 - Neurotoxins D004791 - Enzyme Inhibitors
1,3-Dimethyl-2-imidazolidinon
CONFIDENCE standard compound; INTERNAL_ID 2231
Prolinamide
CONFIDENCE standard compound; INTERNAL_ID 2201 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3147
d-Hexanolactone
Isolated from coconut oil (Cocos nucifera), heated milk fat, butter, chicken fat and yoghurtand is also in various fruits e.g. papaya, pineapple, raspberry, strawberry and plums [DFC]. 5-Methyl-delta-valerolactone is found in milk and milk products, animal foods, and fruits.
γ-Caprolactone
γ-Hexalactone is a gamma-lactone found in ripe fruits. γ-Hexalactone induces DNA damage and acts a substrate of paraoxonase 1 (PON1)[1][2][3]. γ-Hexalactone is a gamma-lactone found in ripe fruits. γ-Hexalactone induces DNA damage and acts a substrate of paraoxonase 1 (PON1)[1][2][3].
4-Heptanone
A dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group.
Toukalide
γ-Hexalactone is a gamma-lactone found in ripe fruits. γ-Hexalactone induces DNA damage and acts a substrate of paraoxonase 1 (PON1)[1][2][3]. γ-Hexalactone is a gamma-lactone found in ripe fruits. γ-Hexalactone induces DNA damage and acts a substrate of paraoxonase 1 (PON1)[1][2][3].
UNII:29HK385L3G
2-Methyl-4-pentenoic Acid is an organic acid. 2-Methyl-4-pentenoic Acid is an organic acid.
Hexane-2,3-dione
An alpha-diketone that is hexane substituted by oxo groups at positions 2 and 3 respectively.
CIS-[2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHYLMETHANESULFONATE
trans-Hex-2-enoic acid
(E)-2-Hexenoic acid is fatty acid formed by the action of fatty acid synthases from acetyl-CoA and malonyl-CoA precursors. It is involved in the fatty acid biosynthesis pathway. Specifically, it is the product of reaction between (R)-3-Hydroxyhexanoic acid and fatty-acid Synthase. (E)-2-Hexenoic acid is found in many foods, some of which are alcoholic beverages, fruits, tea, and fats and oils. It is used as flavouring agent.
SPIRO[ISOBENZOFURAN-1(3H),4-PIPERIDIN]-3-ONE, 5-BROMO
3-Amino-2-piperidinone
3-aminopiperidine-2-one is a metabolite from all living organisms. 3-aminopiperidine-2-one is a delta-lactam that is 2-piperidone substituted at position 3 by an amino group.
Native Sweet Potato Non-Prostatic Acid Phosphatase
1H-Imidazole-1-ethanol, 4,5-dihydro-, 2-norcoco alkyl derivs.
1-methyltetrahydro-2(1H)-pyrimidinone(SALTDATA: FREE)
2-(4,5-dihydro-1H-pyrazol-1-yl)ethanol(SALTDATA: FREE)
Gamma-Caprolactone
Gamma-Caprolactone, also known as 4-ethyl-4-butanolide or 4-hexanolide, belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Thus, Gamma-caprolactone is considered to be a fatty ester lipid molecule. Gamma-Caprolactone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Gamma-Caprolactone exists in all eukaryotes, ranging from yeast to humans. Outside of the human body, Gamma-caprolactone has been detected, but not quantified in several different foods, such as potato, cereals and cereal products, pomes, alcoholic beverages, and fruits. It is occasionally found as a volatile component of human urine. In some cases differences up to an order of magnitude are observed. It has been also found in the polar fraction of human blood. Constituent of fruits, e.g. apple, raspberry, strawberry, wine grapes, quince etcand is) also present in French fried potato, wheat bread, crispbread, butter, red or white wine and cooked beef. xi-5-Ethyldihydro-2(3H)-furanone is found in many foods, some of which are animal foods, fruits, pomes, and potato. γ-Hexalactone is a gamma-lactone found in ripe fruits. γ-Hexalactone induces DNA damage and acts a substrate of paraoxonase 1 (PON1)[1][2][3]. γ-Hexalactone is a gamma-lactone found in ripe fruits. γ-Hexalactone induces DNA damage and acts a substrate of paraoxonase 1 (PON1)[1][2][3].
1-Nitrosopiperidine
A nitrosamine that is piperidine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. One of the many carcinogens detected in cigarette smoke, it is found in meat, cheese and spices that have been treated with the preservative sodium nitrite. D009676 - Noxae > D002273 - Carcinogens D009676 - Noxae > D009153 - Mutagens
2,4-DIMETHYL-3-PENTANONE
A pentanone that is pentan-3-one substituted by methyl groups at positions 2 and 4 respectively.
ethyl (2Z)-but-2-enoate
A but-2-enoate ester obtained by the formal condensation of isocrotonic acid with ethanol.
3-Aminopiperidine-2-one
A delta-lactam that is 2-piperidone substituted at position 3 by an amino group.
2-hepten-4-ol
{"Ingredient_id": "HBIN005664","Ingredient_name": "2-hepten-4-ol","Alias": "NA","Ingredient_formula": "C7H14O","Ingredient_Smile": "CCCC(C=CC)O","Ingredient_weight": "114.19 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "33291","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "5366235","DrugBank_id": "NA"}
(3R,5S)-3,5-dimethyltetrahydrofuran-2-one
{"Ingredient_id": "HBIN009554","Ingredient_name": "(3R,5S)-3,5-dimethyltetrahydrofuran-2-one","Alias": "(3R,5S)-3,5-dimethyloxolan-2-one; (3R,5S)-3,5-dimethyl-2-tetrahydrofuranone; InChI=1/C6H10O2/c1-4-3-5(2)8-6(4)7/h4-5H,3H2,1-2H3/t4-,5+/m1/s","Ingredient_formula": "C6H10O2","Ingredient_Smile": "CC1CC(OC1=O)C","Ingredient_weight": "114.14 g/mol","OB_score": "83.94599865","CAS_id": "1185220","SymMap_id": "SMIT11919","TCMID_id": "NA","TCMSP_id": "MOL010956","TCM_ID_id": "NA","PubChem_id": "5324164","DrugBank_id": "NA"}
(4S,5R)-4-hydroxy-5-hydroxymethyl-furan-2-one
{"Ingredient_id": "HBIN010896","Ingredient_name": "(4S,5R)-4-hydroxy-5-hydroxymethyl-furan-2-one","Alias": "NA","Ingredient_formula": "C6H10O2","Ingredient_Smile": "CC1CC(=O)OC1C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "42832","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
5-methyl-hexanal
{"Ingredient_id": "HBIN011810","Ingredient_name": "5-methyl-hexanal","Alias": "NA","Ingredient_formula": "C7H14O","Ingredient_Smile": "CC(C)CCCC=O","Ingredient_weight": "114.19 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "7650","PubChem_id": "15827","DrugBank_id": "NA"}
6-Hepten-1-ol
{"Ingredient_id": "HBIN012375","Ingredient_name": "6-Hepten-1-ol","Alias": "hept-6-en-1-ol","Ingredient_formula": "C7H14O","Ingredient_Smile": "C=CCCCCCO","Ingredient_weight": "114.19 g/mol","OB_score": "21.3432229","CAS_id": "810023","SymMap_id": "SMIT07529","TCMID_id": "NA","TCMSP_id": "MOL005825","TCM_ID_id": "NA","PubChem_id": "543123","DrugBank_id": "NA"}
