Exact Mass: 130.0616488
Exact Mass Matches: 130.0616488
Found 256 metabolites which its exact mass value is equals to given mass value 130.0616488,
within given mass tolerance error 0.01 dalton. Try search metabolite list with more accurate mass tolerance error
0.001 dalton.
4-Acetylbutyrate
4-Acetylbutyrate belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. KEIO_ID A092
3-methyl-2-oxovalerate
3-Methyl-2-oxovaleric acid (CAS: 1460-34-0) is an abnormal metabolite that arises from the incomplete breakdown of branched-chain amino acids. 3-Methyl-2-oxovaleric acid is a neurotoxin, an acidogen, and a metabotoxin. A neurotoxin causes damage to nerve cells and nerve tissues. An acidogen is an acidic compound that induces acidosis, which has multiple adverse effects on many organ systems. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of 3-methyl-2-oxovaleric acid are associated with maple syrup urine disease. MSUD is a metabolic disorder caused by a deficiency of the branched-chain alpha-keto acid dehydrogenase complex (BCKDC), leading to a buildup of the branched-chain amino acids (leucine, isoleucine, and valine) and their toxic by-products (ketoacids) in the blood and urine. The symptoms of MSUD often show in infancy and lead to severe brain damage if untreated. MSUD may also present later depending on the severity of the disease. If left untreated in older individuals, during times of metabolic crisis, symptoms of the condition include uncharacteristically inappropriate, extreme, or erratic behaviour and moods, hallucinations, anorexia, weight loss, anemia, diarrhea, vomiting, dehydration, lethargy, oscillating hypertonia and hypotonia, ataxia, seizures, hypoglycemia, ketoacidosis, opisthotonus, pancreatitis, rapid neurological decline, and coma. In maple syrup urine disease, the brain concentration of branched-chain ketoacids can increase 10- to 20-fold. This leads to a depletion of glutamate and a consequent reduction in the concentration of brain glutamine, aspartate, alanine, and other amino acids. The result is a compromise of energy metabolism because of a failure of the malate-aspartate shuttle and a diminished rate of protein synthesis (PMID: 15930465). 3-Methyl-2-oxovaleric acid is a keto-acid, which is a subclass of organic acids. Abnormally high levels of organic acids in the blood (organic acidemia), urine (organic aciduria), the brain, and other tissues lead to general metabolic acidosis. Acidosis typically occurs when arterial pH falls below 7.35. In infants with acidosis, the initial symptoms include poor feeding, vomiting, loss of appetite, weak muscle tone (hypotonia), and lack of energy (lethargy). These can progress to heart, liver, and kidney abnormalities, seizures, coma, and possibly death. These are also the characteristic symptoms of untreated MSUD. Many affected children with organic acidemias experience intellectual disability or delayed development. (s)-3-methyl-2-oxopentanoate, also known as (3s)-2-oxo-3-methyl-N-valeric acid or (S)-omv, belongs to short-chain keto acids and derivatives class of compounds. Those are keto acids with an alkyl chain the contains less than 6 carbon atoms. Thus, (s)-3-methyl-2-oxopentanoate is considered to be a fatty acid lipid molecule (s)-3-methyl-2-oxopentanoate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). (s)-3-methyl-2-oxopentanoate can be found in a number of food items such as bean, prickly pear, wild leek, and nutmeg, which makes (s)-3-methyl-2-oxopentanoate a potential biomarker for the consumption of these food products (s)-3-methyl-2-oxopentanoate may be a unique S.cerevisiae (yeast) metabolite.
Ketoleucine
Ketoleucine is an abnormal metabolite that arises from the incomplete breakdown of branched-chain amino acids. Ketoleucine is both a neurotoxin and a metabotoxin. A neurotoxin causes damage to nerve cells and nerve tissues. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of ketoleucine are associated with maple syrup urine disease (MSUD). MSUD is a metabolic disorder caused by a deficiency of the branched-chain alpha-keto acid dehydrogenase complex (BCKDC), leading to a buildup of the branched-chain amino acids (leucine, isoleucine, and valine) and their toxic by-products (ketoacids) in the blood and urine. The symptoms of MSUD often show in infancy and lead to severe brain damage if untreated. MSUD may also present later depending on the severity of the disease. If left untreated in older individuals, during times of metabolic crisis, symptoms of the condition include uncharacteristically inappropriate, extreme, or erratic behaviour and moods, hallucinations, anorexia, weight loss, anemia, diarrhea, vomiting, dehydration, lethargy, oscillating hypertonia and hypotonia, ataxia, seizures, hypoglycemia, ketoacidosis, opisthotonus, pancreatitis, rapid neurological decline, and coma. In maple syrup urine disease, the brain concentration of branched-chain ketoacids can increase 10- to 20-fold. This leads to a depletion of glutamate and a consequent reduction in the concentration of brain glutamine, aspartate, alanine, and other amino acids. The result is a compromise of energy metabolism because of a failure of the malate-aspartate shuttle and a diminished rate of protein synthesis (PMID: 15930465). Ketoleucine, also known as alpha-ketoisocaproic acid or 2-oxoisocaproate, belongs to short-chain keto acids and derivatives class of compounds. Those are keto acids with an alkyl chain the contains less than 6 carbon atoms. Ketoleucine is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Ketoleucine can be found in a number of food items such as arctic blackberry, sesame, sea-buckthornberry, and soft-necked garlic, which makes ketoleucine a potential biomarker for the consumption of these food products. Ketoleucine can be found primarily in most biofluids, including saliva, blood, cerebrospinal fluid (CSF), and urine, as well as in human muscle, neuron and prostate tissues. Ketoleucine exists in all living species, ranging from bacteria to humans. In humans, ketoleucine is involved in the valine, leucine and isoleucine degradation. Ketoleucine is also involved in several metabolic disorders, some of which include methylmalonate semialdehyde dehydrogenase deficiency, propionic acidemia, 3-methylglutaconic aciduria type IV, and 3-methylglutaconic aciduria type I. Ketoleucine is a non-carcinogenic (not listed by IARC) potentially toxic compound. Ketoleucine is a metabolite that accumulates in Maple Syrup Urine Disease (MSUD) and shown to compromise brain energy metabolism by blocking the respiratory chain (T3DB). 4-Methyl-2-oxopentanoic acid (α-Ketoisocaproic acid), an abnormal metabolite, is both a neurotoxin and a metabotoxin.
2-Ketohexanoic acid
2-Ketohexanoic acid is a potent insulin secretagogue (PMID 7045091). 2-Ketohexanoic acid directly inhibits the ATP-sensitive K+ channel (KATP channel) in pancreatic beta-cells (stimulated in isolated mouse islets), but it is unknown whether direct KATP channel inhibition contributes to insulin release by 2-ketohexanoic acid and related alpha-keto acid anions, which are generally believed to act via beta-cell metabolism (PMID 16014804). 2-Ketohexanoic acid is a potent insulin secretagogue. (PMID 7045091)
dihydro-3-hydroxy-4,4-dimethyl- 2(3H)-Furanone
Flavouring compound [Flavornet] DL-Pantolactone can be hydrolyzed to Pantoic acid by the lactonohydrolase of Fusarium oxysporum. DL-Pantolactone also can be used in the preparation of 3,5-dinitrobenzoyl-DL-pantolactone[1][2]. DL-Pantolactone can be hydrolyzed to Pantoic acid by the lactonohydrolase of Fusarium oxysporum. DL-Pantolactone also can be used in the preparation of 3,5-dinitrobenzoyl-DL-pantolactone[1][2]. Pantolactone is an endogenous metabolite.
3-Oxohexanoic acid
3-Oxohexanoic acid is fatty acid formed by the action of Fatty acid synthases from acetyl-CoA and malonyl-CoA precursors. This fatty acid is involved in fatty acid biosynthesis. Specifically, it is the product of reaction between malonic acid and three enznymes; beta-ketoacyl -acyl-carrier- protein synthase, fatty-acid Synthase, and beta- ketoacyl -acyl-carrier- protein synthase II. [HMDB] 3-Oxohexanoic acid is fatty acid formed by the action of Fatty acid synthases from acetyl-CoA and malonyl-CoA precursors. This fatty acid is involved in fatty acid biosynthesis. Specifically, it is the product of reaction between malonic acid and three enznymes; beta-ketoacyl -acyl-carrier- protein synthase, fatty-acid Synthase, and beta- ketoacyl -acyl-carrier- protein synthase II.
4-methyl-3-oxopentanoic acid
A valeric acid derivative carrying an oxo group substituent at C-3.
Ethyl acetoacetate
Ethyl acetoacetate (EAA) is found in coffee and coffee products as well as in strawberry and yellow passion fruit juice. Ethyl acetoacetate is a flavouring agent. The organic compound ethyl acetoacetate is the ethyl ester of acetoacetic acid. It is mainly used as a chemical intermediate in the production of a wide variety of compounds, such as amino acids, analgesics, antibiotics, antimalarial agents, antipyrine, aminopyrine, and vitamin B1, as well as in the manufacture of dyes, inks, lacquers, perfumes, plastics, and yellow paint pigments (Wikipedia). The organic compound ethyl acetoacetate (EAA) is the ethyl ester of acetoacetic acid. It is mainly used as a chemical intermediate in the production of a wide variety of compounds, such as amino acids, analgesics, antibiotics, antimalarial agents, antipyrine and aminopyrine, and vitamin B1; as well as the manufacture of dyes, inks, lacquers, perfumes, plastics, and yellow paint pigments. Alone, it is used as a flavoring for food.
Adipate semialdehyde
Adipate semialdehyde is the intermediate metabolite in the formation of caproic acid. Adipate semialdehyde is converted from .alpha.-ketopimelate catalyzed by the decarboxylase enzyme, and the aminotransferase enzyme catalyzes the conversion of adipate semialdehyde to amino caproic acid. Adipate semialdehyde is the intermediate metabolite in the formation of caproic acid.
2-Oxo-3-methylvalerate
CONFIDENCE standard compound; ML_ID 14 3-Methyl-2-oxovaleric acid is a neurotoxin, an acidogen, and a metabotoxin, and also an abnormal metabolite that arises from the incomplete breakdown of branched-chain amino acids.
DL-Mevalonolactone
DL-Mevalonolactone ((±)-Mevalonolactone;Mevalolactone) is the δ-lactone form of mevalonic acid, a precursor in the mevalonate pathway. DL-Mevalonolactone (Mevalonolactone) decreases mitochondrial membrane potential (?Ψm), NAD(P)H content and the capacity to retain Ca2+ in the brain, besides inducing mitochondrial swelling[1][2].
Mevalonolactone
Mevalonolactone is a substance obtained by the dehydration of mevalonic acid and is rapidly converted back into mevalonic acid in water. Mevaolonic acid exists in equilibrium with mevalolactone, which is formed by internal condensation of mevalonic acids terminal alcohol and carboxylic acid functional groups. Mevalonic acid is a key intermediate in the biosynthesis of terpenes and steroids. Mevalonolactone is known ot inhibit HMG-CoA reductase activity. [HMDB] Mevalonolactone is a substance obtained by the dehydration of mevalonic acid and is rapidly converted back into mevalonic acid in water. Mevaolonic acid exists in equilibrium with mevalolactone, which is formed by internal condensation of mevalonic acids terminal alcohol and carboxylic acid functional groups. Mevalonic acid is a key intermediate in the biosynthesis of terpenes and steroids. Mevalonolactone is known ot inhibit HMG-CoA reductase activity. DL-Mevalonolactone ((±)-Mevalonolactone;Mevalolactone) is the δ-lactone form of mevalonic acid, a precursor in the mevalonate pathway. DL-Mevalonolactone (Mevalonolactone) decreases mitochondrial membrane potential (?Ψm), NAD(P)H content and the capacity to retain Ca2+ in the brain, besides inducing mitochondrial swelling[1][2].
(4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one
(4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one is found in root vegetables. (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one is a constituent of Osmunda japonica (zenmai). Constituent of Osmunda japonica (zenmai). (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one is found in root vegetables.
Sherry lactone
Constituent of akaboshi zenmai (Osmunda japonica) fronds. Also isolated from sherry (stereochem. unspecified). Sherry lactone is found in alcoholic beverages and root vegetables. Sherry lactone is found in alcoholic beverages. Sherry lactone is a constituent of akaboshi zenmai (Osmunda japonica) fronds. Also isolated from sherry (stereochem. unspecified).
Acetoin acetate
Present in pineapple, paw paw, arctic bramble, red wine, cocoa and roast chicken. Flavouring ingredient. Acetoin acetate is found in many foods, some of which are alcoholic beverages, animal foods, fruits, and cocoa and cocoa products. Acetoin acetate is found in alcoholic beverages. Acetoin acetate is present in pineapple, paw paw, arctic bramble, red wine, cocoa and roast chicken. Acetoin acetate is a flavouring ingredient.
5-Ethoxy-4,5-dihydro-2(3H)furanone
5-Ethoxy-4,5-dihydro-2(3H)furanone is found in alcoholic beverages. 5-Ethoxy-4,5-dihydro-2(3H)furanone is an aroma component of Ruby Cabernet wine from the European grape Vitis vinifer
Methyl levulinate
Methyl levulinate is a caramellic flavouring agent [CCD]. Caramellic flavouring agent [CCD]
2-Methyl-3-ketovaleric acid
2-Methyl-3-ketovaleric acid is a metabolite of beta-leucine in the beta-keto pathway of leucine metabolism. 2-Methyl-3-ketovaleric acid is a known pathological metabolite and associated with propionic acidemia, especially during periods of ketoacidosis; a severe deficiency of propionyl-CoA carboxylase in cultured fibroblasts has been detected in some neonatal cases. (PMID 7389125, 6820422, 7119896, 7430116, 3356699). 2-Methyl-3-ketovaleric acid induces a strong activity of inosine-5-monophosphate dehydrogenase (IMPDH; the rate-limiting enzyme in GTP synthesis), mimicking glucose. (PMID: 11145582). 2-Methyl-3-ketovaleric acid is a metabolite of beta-leucine in the beta-keto pathway of leucine metabolism. 2-Methyl-3-ketovaleric acid is a known pathological metabolite and associated with propionic acidemia, especially during periods of ketoacidosis; a severe deficiency of propionyl-CoA carboxylase in cultured fibroblasts has been detected in some neonatal cases. (PMID 7389125, 6820422, 7119896, 7430116, 3356699)
1,8-Naphthyridine
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2H-Pyran-2-one, tetrahydro-4-hydroxy-4-methyl-, (R)-
3-methyl-2-oxovalerate
3-Methyl-2-oxovaleric acid is a neurotoxin, an acidogen, and a metabotoxin, and also an abnormal metabolite that arises from the incomplete breakdown of branched-chain amino acids.
Ketoleucine
4-Methyl-2-oxopentanoic acid (α-Ketoisocaproic acid), an abnormal metabolite, is both a neurotoxin and a metabotoxin.
3-Methyl-2-oxovaleric acid
A 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD). 3-Methyl-2-oxovaleric acid is a neurotoxin, an acidogen, and a metabotoxin, and also an abnormal metabolite that arises from the incomplete breakdown of branched-chain amino acids.
3-hydroxyhexane-2,5-dione
A diketone that is hexane-2,5-dione in which a hydrogen at position 3 has been replaced by a hydroxy group.
2-Methyl-3-ketovaleric acid
A 3-oxo monocarboxylic acid that is valeric acid substituted by a methyl group at position 2 and a keto group at position 3.
Ketoleucine
A 2-oxo monocarboxylic acid that is pentanoic acid (valeric acid) substituted with a keto group at C-2 and a methyl group at C-4. A metabolite that has been found to accumulate in maple syrup urine disease. 4-Methyl-2-oxopentanoic acid (α-Ketoisocaproic acid), an abnormal metabolite, is both a neurotoxin and a metabotoxin.
DL-Mevalonolactone
DL-Mevalonolactone ((±)-Mevalonolactone;Mevalolactone) is the δ-lactone form of mevalonic acid, a precursor in the mevalonate pathway. DL-Mevalonolactone (Mevalonolactone) decreases mitochondrial membrane potential (?Ψm), NAD(P)H content and the capacity to retain Ca2+ in the brain, besides inducing mitochondrial swelling[1][2].
Pantoyl lactone
Origin: Animal, Furans, Lactones DL-Pantolactone can be hydrolyzed to Pantoic acid by the lactonohydrolase of Fusarium oxysporum. DL-Pantolactone also can be used in the preparation of 3,5-dinitrobenzoyl-DL-pantolactone[1][2]. DL-Pantolactone can be hydrolyzed to Pantoic acid by the lactonohydrolase of Fusarium oxysporum. DL-Pantolactone also can be used in the preparation of 3,5-dinitrobenzoyl-DL-pantolactone[1][2]. Pantolactone is an endogenous metabolite.
3-methyl-2-oxovalerate
3-Methyl-2-oxovaleric acid is a neurotoxin, an acidogen, and a metabotoxin, and also an abnormal metabolite that arises from the incomplete breakdown of branched-chain amino acids.
Divalonic acid
DL-Mevalonolactone ((±)-Mevalonolactone;Mevalolactone) is the δ-lactone form of mevalonic acid, a precursor in the mevalonate pathway. DL-Mevalonolactone (Mevalonolactone) decreases mitochondrial membrane potential (?Ψm), NAD(P)H content and the capacity to retain Ca2+ in the brain, besides inducing mitochondrial swelling[1][2].
FA 6:1;O
DL-Mevalonolactone ((±)-Mevalonolactone;Mevalolactone) is the δ-lactone form of mevalonic acid, a precursor in the mevalonate pathway. DL-Mevalonolactone (Mevalonolactone) decreases mitochondrial membrane potential (?Ψm), NAD(P)H content and the capacity to retain Ca2+ in the brain, besides inducing mitochondrial swelling[1][2].
4-hydroxy-4-methyloxan-2-one
A member of the class of 2-pyranones that is tetrahydro-2H-pyran-2-one substituted by a methyl and hydroxy group at position 4.
ethyl 4-oxobutanoate
A carboxylic ester obtained by the formal condensation of the carboxy group of succinic semialdehyde with ethanol.
1H,3H-Imidazo[1,5-c]thiazole,tetrahydro-,(R)-(9CI)
trans-4-Methyl-oxetane-2-carboxylic acid methyl ester
6-Oxohexanoic acid
A medium-chain fatty acid comprising hexanoic acid carrying an oxo group at position 6.
1H-Imidazole,4,5-dihydro-2-[(methylthio)methyl]-(9CI)
(R)-(+)-2,2-Dimethyl-1,3-dioxolane-4-carboxaldehyde
Pyrrolo[2,3-b]pyrrole, 6a-ethynyl-1,6a-dihydro- (9CI)
6-deuterio-5-(trideuteriomethyl)-1H-pyrimidine-2,4-dione
3-Oxobutyl acetate
An acetate ester that is butyl acetate substituted by an oxo group at position 3.
cis-4-Methyl-oxetane-2-carboxylic acid methyl ester
3-Methyl-2-oxopentanoic acid
Flavouring ingredient. Aroma constituent of cocoa, Fontina cheese and cooked white asparagusand is) also present in beer, dough preferment and pumpkin sap. 3-Methyl-2-oxopentanoic acid is found in many foods, some of which are cocoa and cocoa products, alcoholic beverages, milk and milk products, and green vegetables. 3-Methyl-2-oxovaleric acid is a neurotoxin, an acidogen, and a metabotoxin, and also an abnormal metabolite that arises from the incomplete breakdown of branched-chain amino acids.
4-(1-Hydroxyethyl)-gamma-butanolactone
A butan-4-olide that is gamma-butanolactone substituted by a 1-hydroxyethyl group at position 4.
6-Hydroxyhex-3-enoic acid
A medium-chain hydroxy fatty acid comprising 3-hexenoic acid carrying a 6-hydroxy substituent.
Creatinate
A monocarboxylic acid anion that is the conjugate base of creatine, obtained by deprotonation of the carboxy group.
ethyl acetoacetate
An ethyl ester resulting from the formal condensation of the carboxy group of acetoacetic acid with ethanol.
2-Oxohexanoic acid
A straight-chain fatty acid consisting of hexanoic acid having an oxo group at position 2.
1,8-Naphthyridine
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5-Ethoxydihydro-2(3H)-furanone
A butan-4-olide that is gamma-butyrolactone substituted by an ethoxy group at position 5.
DL-Pantolactone
DL-Pantolactone can be hydrolyzed to Pantoic acid by the lactonohydrolase of Fusarium oxysporum. DL-Pantolactone also can be used in the preparation of 3,5-dinitrobenzoyl-DL-pantolactone[1][2]. DL-Pantolactone can be hydrolyzed to Pantoic acid by the lactonohydrolase of Fusarium oxysporum. DL-Pantolactone also can be used in the preparation of 3,5-dinitrobenzoyl-DL-pantolactone[1][2].
(S)-3-methyl-2-oxovaleric acid
The (S)-enantiomer of 3-methyl-2-oxovaleric acid.
(R)-3-methyl-2-oxovaleric acid
The (R)-enantiomer of 3-methyl-2-oxovaleric acid.
(R)-Pantolactone
A butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 3 and two methyl groups at position 4 (the R-stereoisomer).
(R)-mevalonolactone
A 4-hydroxy-4-methyloxan-2-one that has (R)-configuration. It is a natural product found in Phomopsis archeri.
5-Oxohexanoic acid
A medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group.
(+)-(3r)-3-hydroxy-4,4-dimethyl-4-butyrol-actone
{"Ingredient_id": "HBIN009506","Ingredient_name": "(+)-(3r)-3-hydroxy-4,4-dimethyl-4-butyrol-actone","Alias": "NA","Ingredient_formula": "C6H10O3","Ingredient_Smile": "CC1(C(CC(=O)O1)O)C","Ingredient_weight": "130.14 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10047","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "15565117","DrugBank_id": "NA"}
(4R,5S)-5-hydroxyhexan-4-olide
{"Ingredient_id": "HBIN010869","Ingredient_name": "(4R,5S)-5-hydroxyhexan-4-olide","Alias": "NA","Ingredient_formula": "C6H10O3","Ingredient_Smile": "CC(C1CCC(=O)O1)O","Ingredient_weight": "130.14 g/mol","OB_score": "69.06690579","CAS_id": "NA","SymMap_id": "SMIT10648","TCMID_id": "NA","TCMSP_id": "MOL009528","TCM_ID_id": "NA","PubChem_id": "10887941","DrugBank_id": "NA"}