Exact Mass: 158.1055
Exact Mass Matches: 158.1055
Found 500 metabolites which its exact mass value is equals to given mass value 158.1055,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Pelargonic acid
Nonanoic acid is a C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. It has a role as an antifeedant, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a nonanoate. It derives from a hydride of a nonane. Nonanoic acid is a natural product found in Staphisagria macrosperma, Rhododendron mucronulatum, and other organisms with data available. Nonanoic Acid is a naturally-occurring saturated fatty acid with nine carbon atoms. The ammonium salt form of nonanoic acid is used as an herbicide. It works by stripping the waxy cuticle of the plant, causing cell disruption, cell leakage, and death by desiccation. Nonanoic acid is a metabolite found in or produced by Saccharomyces cerevisiae. Pelargonic acid, or nonanoic acid, is a fatty acid which occurs naturally as esters is the oil of pelargonium. Synthetic esters, such as methyl nonanoate, are used as flavorings. Pelargonic acid is an organic compound composed of a nine-carbon chain terminating in a carboxylic acid. It is an oily liquid with an unpleasant, rancid odor. It is nearly insoluble in water, but well soluble in chloroform and ether. The derivative 4-nonanoylmorpholine is an ingredient in some pepper sprays. A C9 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. Has antifungal properties, and is also used as a herbicide as well as in the preparation of plasticisers and lacquers. Nonanoic acid. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=112-05-0 (retrieved 2024-07-01) (CAS RN: 112-05-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1]. Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1].
1,5-Naphthalenediamine
CONFIDENCE standard compound; INTERNAL_ID 543; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1321; ORIGINAL_PRECURSOR_SCAN_NO 1317 CONFIDENCE standard compound; INTERNAL_ID 543; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1306; ORIGINAL_PRECURSOR_SCAN_NO 1305 CONFIDENCE standard compound; INTERNAL_ID 543; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1313; ORIGINAL_PRECURSOR_SCAN_NO 1311 CONFIDENCE standard compound; INTERNAL_ID 543; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1314; ORIGINAL_PRECURSOR_SCAN_NO 1311 CONFIDENCE standard compound; INTERNAL_ID 543; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 1302; ORIGINAL_PRECURSOR_SCAN_NO 1298
Ethyl 3-oxohexanoate
Ethyl 3-oxohexanoate is a flavouring agent Flavouring agent
3-Oxovalproic acid
3-Oxovalproic acid is a metabolite of valproic acid. Valproic acid (VPA) is a chemical compound and an acid that has found clinical use as an anticonvulsant and mood-stabilizing drug, primarily in the treatment of epilepsy, bipolar disorder, and, less commonly, major depression. It is also used to treat migraine headaches and schizophrenia. VPA is a liquid at room temperature, but it can be reacted with a base such as sodium hydroxide to form the salt sodium valproate, which is a solid. (Wikipedia)
2-n-Propyl-4-oxopentanoic acid
2-n-Propyl-4-oxopentanoic acid is a metabolite of valproic acid. Valproic acid (VPA) is a chemical compound and an acid that has found clinical use as an anticonvulsant and mood-stabilizing drug, primarily in the treatment of epilepsy, bipolar disorder, and, less commonly, major depression. It is also used to treat migraine headaches and schizophrenia. VPA is a liquid at room temperature, but it can be reacted with a base such as sodium hydroxide to form the salt sodium valproate, which is a solid. (Wikipedia)
Butadiene-styrene rubber
D001697 - Biomedical and Dental Materials It is used as a food additive .
Methyl caprylate
Methyl octanoate appears as a colorless liquid. Insoluble in water and about the same density as water. Used to make other chemicals. Methyl octanoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of methanol. It has a role as a metabolite. It is a fatty acid methyl ester and an octanoate ester. Methyl octanoate is a natural product found in Astragalus mongholicus, Achillea millefolium, and other organisms with data available. Methyl octanoate is a metabolite found in or produced by Saccharomyces cerevisiae. Methyl caprylate is found in chinese cinnamon. Methyl caprylate is a flavouring agent. Methyl caprylate is present in many fruits, e.g. apple, apricot, grape, blackberry, cherimoya etc Methyl caprylate is a flavouring agent. Present in many fruits, e.g. apple, apricot, grape, blackberry, cherimoya etc. It is also found in tea, chinese cinnamon and pepper (spice). A fatty acid methyl ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of methanol. Methyl octanoate, a volatile compound, is an aroma component persimmon wine[1]. Methyl octanoate, a volatile compound, is an aroma component persimmon wine[1].
Tetrahydrofurfuryl propionate
Tetrahydrofurfuryl propionate is a flavouring ingredien Flavouring ingredient
Pentyl butanoate
Pentyl butanoate is found in apple. Pentyl butanoate is found in banana, apple and apricot fruits. Pentyl butanoate is used in food flavouring Pentyl butyrate, also known as pentyl butanoate or amyl butyrate, is an ester that is formed when pentanol is reacted with butyric acid, usually in the presence of sulfuric acid as a catalyst. This ester has a smell reminiscent of pear or apricot. This chemical is used as an additive in cigarettes. Found in banana, apple and apricot fruits. It is used in food flavouring
Heptyl acetate
Heptyl acetate, also known as heptanyl acetate and acetate C-7, is a colorless alcohol-soluble liquid that is the ester formed by the condensation of 1-heptanol and acetic acid. It can be found in alcoholic beverages. Heptyl acetate is present in apple, apricot, banana, orange peel, lemon peel, melon, Bartlett pears, other fruits, heated beef fat, ginger, wines and spirits. Present in apple, apricot, banana, orange peel, lemon peel, melon, Bartlett pears, other fruits, heated beef fat, ginger, wines and spirits. Flavouring ingredient
Oenanthic ether
Found in fruits, e.g. apple, apricot, grapefruit, strawberry etcand is also present in pea, Parmesan cheese, butter, fish oil, hop oil, wine, Bantu beer, apple brandy. Flavouring agent; used in fruit aroma compositions Oenanthic ether is an odorous substance (ester) (PMID 15474656) present in human sweat (PMID 8887339).
Alpha-Ketooctanoic acid
alpha-Ketooctanoic acid is a branched-chain alpha-keto acid. Branched-chain alpha-keto acids are the intermediate metabolites of branched-chain amino acids. Changes in the blood levels of these alpha-keto acids may indicate disturbances in the metabolism of the original substrates. Therefore the analysis of these alpha-keto acids in the blood may offer important information on the biochemical effects of alcohol in the body. [HMDB] alpha-Ketooctanoic acid is a branched-chain alpha-keto acid. Branched-chain alpha-keto acids are the intermediate metabolites of branched-chain amino acids. Changes in the blood levels of these alpha-keto acids may indicate disturbances in the metabolism of the original substrates. Therefore the analysis of these alpha-keto acids in the blood may offer important information on the biochemical effects of alcohol in the body.
Ethyl 5-methylhexanoate
Ethyl 5-methylhexanoate belongs to the family of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid.
Butyl 2-methylbutanoate
Butyl 2-methylbutanoate is a flavouring agent. Flavouring agent
2-Methylpropyl 3-methylbutanoate
2-Methylpropyl 3-methylbutanoate is found in fig. 2-Methylpropyl 3-methylbutanoate is present in many plants. 2-Methylpropyl 3-methylbutanoate is a flavouring ingredient. Present in many plants. Flavouring ingredient. 2-Methylpropyl 3-methylbutanoate is found in roman camomile, fig, and pepper (spice).
Isoamyl butyrate
Isoamyl butyrate, also known as isopentyl butanoate, is the butanoate ester of isoamylol. It derives from an isoamylol. Isoamyl butyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isoamyl butyrate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Isoamyl butyrate is a potentially toxic compound. It has a role as a metabolite. Present in fruit aromas, e.g. apricot, melon, mango etcand is) also present in wines, eucalyptus oil and coconut oil. It is used in fruit flavours. Isoamyl butyrate is found in many foods, some of which are fats and oils, fruits, apple, and roman camomile.
Octyl formate
Octyl formate is a fragrance and flavouring ingredient. It is found in Scotch spearmint oil and grilled or roast beef. It is also found in herbs and spices. Octyl formate is found in animal foods. Fragrance and flavouring ingredient. Octyl formate is present in Scotch spearmint oil and grilled or roast beef.
Isobutyric Acid Anhydride
Isobutyric Acid Anhydride, also known as Isobutyrate anhydride, is classified as a dicarboxylic acid or a Dicarboxylic acid derivative. Dicarboxylic acids are organic compounds containing exactly two carboxylic acid groups. Isobutyric Acid Anhydride is considered to be slightly soluble (in water) and basic
4-Methyloctanoic acid
(±)-4-Methyloctanoic acid is a flavouring ingredien Flavouring ingredient 4-Methyloctanoic acid is a natural compound mainly responsible for the characteristic goaty sheepy flavour of sheep and goat milk[1].
cis-4-Hydroxycyclohexylacetic acid
cis-4-Hydroxycyclohexylacetic acid is a tyrosine metabolite that has been found in the urine of a patient with a defect of 4-hydroxyphenylpyruvate dioxygenase (or HPPD) (EC 1.13.11.27), an inborn error of metabolism (PMIDs 701419, 719903) also called hawkinsinuria. 4-Hydroxyphenylpyruvate dioxygenase participates in the tyrosine catabolic pathway by catalyzing the conversion of 4-hydroxyphenylpyruvate to homogentisate (Hager et al., 1957). The mechanism of action of 4-hydroxyphenylpyruvate dioxygenase involves a decarboxylation step and an oxidation step, followed by a rearrangement step to form homogentisic acid (Tomoeda et al., 2000). Awata et al. (1994) determined that the HPD gene contains 14 exons. Analysis of the 5-prime flanking sequence of the gene suggested that expression of the gene is regulated by hepatocyte-specific and liver-enriched transcription factors, as well as by hormones (OMIM: 609695). cis-4-Hydroxycyclohexylacetic acid has also been found to be a microbial metabolite (PMID: 20615997). Cis-4-hydroxycyclohexylacetic acid is a tyrosine metabolite that has been found in the urine of a patient with a defect of 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27), an inborn error of metabolism. (PMIDs 701419, 719903)
trans-4-Hydroxycyclohexylacetic acid
trans-4-hydroxycyclohexylacetic acid is a tyrosine metabolite that has been found in the urine of a patient with a defect of 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27), an inborn error of metabolism. (PMID: 701419, 719903) [HMDB] trans-4-hydroxycyclohexylacetic acid is a tyrosine metabolite that has been found in the urine of a patient with a defect of 4-hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27), an inborn error of metabolism. (PMID: 701419, 719903).
3-Oxooctanoic acid
3-Oxo-Octanoic acid is fatty acid formed by the action of acid synthases from acetyl-CoA and malonyl-CoA precursors. It is involved in the fatty acid biosynthesis. Specifically, it is the product of reaction between malonic acid and three enzymes; beta-ketoacyl-acyl-carrier- protein synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier- protein synthase II. [HMDB] 3-Oxo-Octanoic acid is fatty acid formed by the action of acid synthases from acetyl-CoA and malonyl-CoA precursors. It is involved in the fatty acid biosynthesis. Specifically, it is the product of reaction between malonic acid and three enzymes; beta-ketoacyl-acyl-carrier- protein synthase, fatty-acid Synthase and beta-ketoacyl -acyl-carrier- protein synthase II.
6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane
6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane is found in herbs and spices. 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane is a constituent of the flowers of Jasminum sambac (Arabian jasmine)
xi-2-Ethylheptanoic acid
xi-2-Ethylheptanoic acid is found in fruits. xi-2-Ethylheptanoic acid is a constituent of starfruit (Averrhoa carambola) Constituent of starfruit (Averrhoa carambola). xi-2-Ethylheptanoic acid is found in fruits.
Butyl 3-methylbutanoate
Butyl 3-methylbutanoate is found in alcoholic beverages. Butyl 3-methylbutanoate is used in fruit flavouring. Butyl 3-methylbutanoate is present in apricot, banana, strawberries, Parmesan and gruyere de comte cheeses, white wine, olives, plums, jack fruit, cherimoga and lambs lettuc Butyl 3-methylbutanoate is used in fruit flavouring. It is found in alcoholic beverages, milk and milk products, and fruits.
3-Heptyl acetate
3-Heptyl acetate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
5-Methylhexyl acetate
5-Methylhexyl acetate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
3-Octyl formate
3-Octyl formate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Propyl hexanoate
Flavouring ingredient. Constituent of apple, apricot, grapes, passion fruit, starfruit, mountain papaya, other fruits, cheeses and various alcoholic beverages. Propyl hexanoate is found in many foods, some of which are milk and milk products, alcoholic beverages, fruits, and pomes. Propyl hexanoate is found in alcoholic beverages. Propyl hexanoate is a flavouring ingredient. Propyl hexanoate is a constituent of apple, apricot, grapes, passion fruit, starfruit, mountain papaya, other fruits, cheeses and various alcoholic beverages.
Hexyl propionate
Hexyl propionate is a flavouring ingredien Flavouring ingredient
1-Methyl-2-oxopropyl butyrate
1-Methyl-2-oxopropyl butyrate is a flavouring ingredien Flavouring ingredient
3-Methylbutyl 2-methylpropanoate
3-Methylbutyl 2-methylpropanoate is a flavouring ingredien Flavouring ingredient
2-Methylpropyl 3-oxobutanoate
2-Methylpropyl 3-oxobutanoate is a flavouring ingredient. Flavouring ingredient
1-Hydroxy-3-nonanone
1-Hydroxy-3-nonanone 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
3-(Hydroxymethyl)-2-octanone
3-(Hydroxymethyl)-2-octanone is a flavouring ingredient. Flavouring ingredient
4-Methyl-2-pentyl-1,3-dioxolane
4-Methyl-2-pentyl-1,3-dioxolane is a flavouring ingredient. Flavouring ingredient
3-Methylbutyl 2-oxopropanoate
3-Methylbutyl 2-oxopropanoate is a flavouring ingredient. Flavouring ingredient
1-Methylbutyl butanoate
1-Methylbutyl butanoate is found in fruits. 1-Methylbutyl butanoate is a food flavourant. 1-Methylbutyl butanoate is present in bananas, passion fruit and strawberry. 1-Methylbutyl butanoate is a flavouring agent. It is found in bananas, passion fruit and strawberry.
Butyl pentanoate
Butyl pentanoate is found in alcoholic beverages. Butyl pentanoate is present in apple, banana, blackberry, plum, jackfruit (Artocarpus heterophyllus), malt whisky and Bourbon vanilla. Butyl pentanoate is a flavouring agent. Present in apple, banana, blackberry, plum, jackfruit (Artocarpus heterophyllus), malt whisky and Bourbon vanilla. Flavouring agent. Butyl pentanoate is found in alcoholic beverages, pomes, and fruits.
Isopropyl hexanoate
Isopropyl hexanoate is found in fruits. Isopropyl hexanoate is present in wine grapes, strawberry, starfruit (Averrhoa carambala), blue cheeses, gruyere de comte cheese and Parmesan cheese. Isopropyl hexanoate is a flavouring ingredient. Present in wine grapes, strawberry, starfruit (Averrhoa carambala), blue cheeses, gruyere de comte cheese and Parmesan cheese. Flavouring ingredient. Isopropyl hexanoate is found in milk and milk products and fruits.
Butyl acetoacetate
Butyl acetoacetate is a flavouring agent. Flavouring agent
Propyl levulinate
Propyl levulinate is a caramellic flavouring agent. [CCD]. Caramellic flavouring agent [CCD]
5-Butyl-1,4-dioxan-2-one
5-Butyl-1,4-dioxan-2-one belongs to the family of 1,4-Dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4
6-Butyl-1,4-dioxan-2-one
6-Butyl-1,4-dioxan-2-one belongs to the family of 1,4-Dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.
(2-Ethyl-2,4,4-trimethyl-1,3-oxazolidin-3-yl)oxidanyl
1-Benzylimidazole
D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists
2-Methylbutylbutyrate
2-methylbutylbutyrate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Thus, 2-methylbutylbutyrate is considered to be a fatty ester lipid molecule. 2-methylbutylbutyrate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-methylbutylbutyrate can be found in roman camomile, which makes 2-methylbutylbutyrate a potential biomarker for the consumption of this food product.
Isobutyl-2-methylbutyrate
Isobutyl-2-methylbutyrate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Thus, isobutyl-2-methylbutyrate is considered to be a fatty ester lipid molecule. Isobutyl-2-methylbutyrate is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isobutyl-2-methylbutyrate can be found in roman camomile and spearmint, which makes isobutyl-2-methylbutyrate a potential biomarker for the consumption of these food products.
2-Heptyl acetate
2-heptyl acetate is a member of the class of compounds known as carboxylic acid esters. Carboxylic acid esters are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 2-heptyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-heptyl acetate can be found in cloves, which makes 2-heptyl acetate a potential biomarker for the consumption of this food product. Heptyl acetate is used as a fruit essence flavoring in foods and as a scent in perfumes. It has a woody, fruity, rumlike odor and a spicy, floral taste with a soapy, fatty texture .
FA 9:0
D000890 - Anti-Infective Agents > D000935 - Antifungal Agents Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1]. Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1].
1-Benzylimidazole
D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists
(3R)-3-((1R)-1-hydroxyethyl)-4,4-dimethyl-4-butyrolactone
(E)-ethyl 5-hydroxyhex-2-enoate|(E)-ethyl-5-hydroxy-2-hexenoate|5-hydroxy-hex-2-enoic acid ethyl ester|5-Hydroxy-hex-2-ensaeure-aethylester|ethyl 5-hydroxyhex-2-enoate
Nonanoic acid
Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1]. Nonanoic acid is a naturally-occurring saturated fatty acid with nine carbon atoms. Nonanoic acid significantly reduces bacterial translocation, enhances antibacterial activity, and remarkably increases the secretion of porcine β-defensins 1 (pBD-1) and pBD-2[1].
Uniphat A20
Methyl octanoate, a volatile compound, is an aroma component persimmon wine[1]. Methyl octanoate, a volatile compound, is an aroma component persimmon wine[1].
Isoamyl isobutyrate
A fatty acid ester obtained by the formal condensation of isoamylol with isobutyric acid.
Silane, (3-fluorobicyclo[1.1.1]pent-1-yl)trimethyl- (9CI)
1H-1,4-Diazepine-1-carboxylicacid,hexahydro-,methylester(9CI)
Urea, N,N-dimethyl-N-[(methylamino)(methylimino)methyl]- (9CI)
2-Pyrrolidinecarboxamide,N-(hydroxymethyl)-1-methyl-,(2S)-(9CI)
(4,5-DICHLORO-1H-IMIDAZOL-1-YL)(2-THIENYL)METHANONE
4-Piperidinecarboxylicacid,4-amino-,methylester(9CI)
(R)-3-Hydroxy-N,N-dimethylpyrrolidine-1-carboxamide
2-PIPERAZINECARBOXYLICACID,1-METHYL-,METHYLESTER(9CI)
(S)-3-Hydroxy-N,N-dimethylpyrrolidine-1-carboxamide
2H-1-Benzopyran,3-fluorooctahydro-,(4aR,8aS)-rel-(9CI)
(1s,2s)-trans-2-hydroxy-cyclopentanecarboxylic acid ethyl ester
Cyclohexanecarboxylic acid, 3,5-diamino-, (1alpha,3alpha,5alpha)- (9CI)
1H-Imidazole-4-carboxylicacid,2-hydrazino-4,5-dihydro-,methylester(9CI)
(4R,5R)-[5-(4-IODOPHENYL)-2-PHENYL-4,5-DIHYDRO-OXAZOL-4-YL]METHANOL
5-Acetamidopentanoate
A 2-oxo monocarboxylic acid anion that is the conjugate base of 6-acetamido-2-oxopentanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
(2S)-1,1-Dimethylpiperidin-1-ium-2-carboxylic acid
(1,2,3-Trimethyl-2-cyclopropen-1-yl)benzene
A member of the class of benzenes that is benzene substituted by a 1,2,3-trimethyl-2-cyclopropen-1-yl group.
2-Aminooctanoate
An alpha-amino-acid anion that is the conjugate base of 2-aminooctanoic acid, arising from deprotonation of the carboxy group.
(2E,7R)-7-hydroxyoct-2-enoic acid
An (omega-1)-hydroxy fatty acid that is (2E)-oct-2-enoic acid in which the hydrogen at the 7-pro-R position is replaced by a hydroxy group.
3-Oxooctanoic acid
A derivative of octanoic acid carrying a beta-oxo group; a possible metabolite of 2-octynoic acid.
Isobutyric acid anhydride
An acyclic carboxylic anhydride of isobutyric acid. Metabolite observed in cancer metabolism.
N-isovalerylglycinate
A monocarboxylic acid anion that is the conjugate base of N-isovalerylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3.
11-Diene
{"Ingredient_id": "HBIN000397","Ingredient_name": "11-Diene","Alias": "NA","Ingredient_formula": "C12H14","Ingredient_Smile": "C1CC23C1(CC2)C4C=CC3C=C4","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40302","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2-(4-methylphenyl)-1h-imidazole
{"Ingredient_id": "HBIN004475","Ingredient_name": "2-(4-methylphenyl)-1h-imidazole","Alias": "NA","Ingredient_formula": "C10H10N2","Ingredient_Smile": "CC1=CC=C(C=C1)C2=NC=CN2","Ingredient_weight": "158.2 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "9052","PubChem_id": "594045","DrugBank_id": "NA"}
